Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD.com Output=Isavuconazole_GALJUC_2113413_APFD.log Initial command: /opt/g16/l1.exe "/tmp/Gau-66320.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= 66322. 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 ---------------------------------------------------------------------- # APFD/6-31G(d,p) Opt=(VTight, maxcycles=500) Freq nosymm Int=UltraFin e ---------------------------------------------------------------------- 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=-44,75=-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=-44,75=-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 ---------------------------- 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3123.8114159423 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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1793.80016514 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03285 -24.78207 -24.75462 -19.18489 -14.45771 Alpha occ. eigenvalues -- -14.40396 -14.38455 -14.36808 -14.35291 -10.31301 Alpha occ. eigenvalues -- -10.31125 -10.31102 -10.30592 -10.28285 -10.26990 Alpha occ. eigenvalues -- -10.26190 -10.25765 -10.25247 -10.25192 -10.25079 Alpha occ. eigenvalues -- -10.24291 -10.24182 -10.23359 -10.23091 -10.23024 Alpha occ. eigenvalues -- -10.23015 -10.22975 -10.22566 -10.22536 -10.22218 Alpha occ. eigenvalues -- -10.18372 -8.04990 -5.99632 -5.99262 -5.99000 Alpha occ. eigenvalues -- -1.26460 -1.23686 -1.11835 -1.09483 -1.01833 Alpha occ. eigenvalues -- -0.93376 -0.92745 -0.91037 -0.90906 -0.87898 Alpha occ. eigenvalues -- -0.86144 -0.85406 -0.83424 -0.81560 -0.81069 Alpha occ. eigenvalues -- -0.79273 -0.78206 -0.77010 -0.72398 -0.70197 Alpha occ. eigenvalues -- -0.68743 -0.67997 -0.67389 -0.66012 -0.63795 Alpha occ. eigenvalues -- -0.63654 -0.62677 -0.60715 -0.59628 -0.58299 Alpha occ. eigenvalues -- -0.57709 -0.56311 -0.55796 -0.54504 -0.53235 Alpha occ. eigenvalues -- -0.52062 -0.51952 -0.50795 -0.50441 -0.49687 Alpha occ. eigenvalues -- -0.49381 -0.49083 -0.48031 -0.47199 -0.47067 Alpha occ. eigenvalues -- -0.46967 -0.46365 -0.45994 -0.45545 -0.45148 Alpha occ. eigenvalues -- -0.44396 -0.43691 -0.43431 -0.42261 -0.42017 Alpha occ. eigenvalues -- -0.41337 -0.40263 -0.40091 -0.39804 -0.39313 Alpha occ. eigenvalues -- -0.37738 -0.37232 -0.36944 -0.36737 -0.36360 Alpha occ. eigenvalues -- -0.34614 -0.33351 -0.32690 -0.31935 -0.31507 Alpha occ. eigenvalues -- -0.30719 -0.29091 -0.28983 -0.28316 -0.27685 Alpha occ. eigenvalues -- -0.26804 -0.26027 -0.25227 Alpha virt. eigenvalues -- -0.07413 -0.04731 -0.03130 -0.02685 -0.00783 Alpha virt. eigenvalues -- -0.00447 0.01320 0.02543 0.04484 0.06324 Alpha virt. eigenvalues -- 0.08351 0.09542 0.10170 0.11319 0.11592 Alpha virt. eigenvalues -- 0.12616 0.13000 0.13892 0.14273 0.14744 Alpha virt. eigenvalues -- 0.15401 0.16234 0.17121 0.17907 0.18215 Alpha virt. eigenvalues -- 0.18466 0.18889 0.19231 0.19768 0.20056 Alpha virt. eigenvalues -- 0.20673 0.21267 0.21610 0.21812 0.22156 Alpha virt. eigenvalues -- 0.22791 0.23291 0.23573 0.23783 0.24319 Alpha virt. eigenvalues -- 0.25440 0.26006 0.26293 0.27126 0.28610 Alpha virt. eigenvalues -- 0.28993 0.29550 0.30619 0.31780 0.31846 Alpha virt. eigenvalues -- 0.31940 0.33440 0.33759 0.34222 0.36013 Alpha virt. eigenvalues -- 0.36572 0.37788 0.38461 0.39912 0.40745 Alpha virt. eigenvalues -- 0.42632 0.44205 0.44423 0.46832 0.47766 Alpha virt. eigenvalues -- 0.48191 0.48750 0.49959 0.50217 0.50899 Alpha virt. eigenvalues -- 0.51537 0.52084 0.52459 0.53147 0.53623 Alpha virt. eigenvalues -- 0.53969 0.54118 0.55179 0.55716 0.55869 Alpha virt. eigenvalues -- 0.56364 0.56954 0.57815 0.58210 0.58656 Alpha virt. eigenvalues -- 0.58919 0.59180 0.59472 0.59960 0.60225 Alpha virt. eigenvalues -- 0.60637 0.61246 0.61949 0.62364 0.62850 Alpha virt. eigenvalues -- 0.63584 0.63706 0.64846 0.65393 0.65959 Alpha virt. eigenvalues -- 0.66502 0.67167 0.67611 0.67787 0.68543 Alpha virt. eigenvalues -- 0.69364 0.70752 0.70996 0.72597 0.72704 Alpha virt. eigenvalues -- 0.73719 0.74240 0.75110 0.75702 0.77144 Alpha virt. eigenvalues -- 0.77890 0.78596 0.79244 0.79557 0.80218 Alpha virt. eigenvalues -- 0.80954 0.81147 0.81656 0.82392 0.83195 Alpha virt. eigenvalues -- 0.83850 0.85217 0.85782 0.86084 0.86450 Alpha virt. eigenvalues -- 0.87509 0.87841 0.87979 0.88431 0.90283 Alpha virt. eigenvalues -- 0.90477 0.90743 0.90995 0.91601 0.92093 Alpha virt. eigenvalues -- 0.92411 0.93343 0.94106 0.94799 0.94938 Alpha virt. eigenvalues -- 0.95492 0.96328 0.97073 0.97264 0.98026 Alpha virt. eigenvalues -- 0.98518 0.99418 1.00148 1.00336 1.01001 Alpha virt. eigenvalues -- 1.01641 1.02421 1.02967 1.03454 1.05028 Alpha virt. eigenvalues -- 1.06268 1.07276 1.08366 1.10067 1.10932 Alpha virt. eigenvalues -- 1.11305 1.11936 1.12776 1.13721 1.14316 Alpha virt. eigenvalues -- 1.14615 1.15487 1.17202 1.18134 1.18404 Alpha virt. eigenvalues -- 1.19742 1.20057 1.21248 1.21899 1.22676 Alpha virt. eigenvalues -- 1.23056 1.24424 1.25686 1.27205 1.27466 Alpha virt. eigenvalues -- 1.27808 1.29125 1.30817 1.31036 1.32607 Alpha virt. eigenvalues -- 1.33280 1.34646 1.35100 1.35804 1.35944 Alpha virt. eigenvalues -- 1.36304 1.36720 1.37033 1.37348 1.37812 Alpha virt. eigenvalues -- 1.38069 1.40642 1.41366 1.42350 1.43027 Alpha virt. eigenvalues -- 1.43441 1.45375 1.46043 1.47285 1.47776 Alpha virt. eigenvalues -- 1.49032 1.49895 1.50824 1.51110 1.51866 Alpha virt. eigenvalues -- 1.52014 1.52702 1.53262 1.55176 1.56178 Alpha virt. eigenvalues -- 1.56573 1.57501 1.58432 1.61175 1.62725 Alpha virt. eigenvalues -- 1.64925 1.65334 1.66786 1.69795 1.70370 Alpha virt. eigenvalues -- 1.72276 1.73692 1.74603 1.74861 1.75896 Alpha virt. eigenvalues -- 1.76889 1.77239 1.77931 1.78386 1.79684 Alpha virt. eigenvalues -- 1.80243 1.80987 1.82190 1.82288 1.83329 Alpha virt. eigenvalues -- 1.84109 1.84415 1.85969 1.86779 1.88537 Alpha virt. eigenvalues -- 1.88967 1.89813 1.90523 1.91082 1.91908 Alpha virt. eigenvalues -- 1.92931 1.93246 1.93497 1.94081 1.94538 Alpha virt. eigenvalues -- 1.95165 1.95864 1.96774 1.97532 1.98139 Alpha virt. eigenvalues -- 1.98469 1.99639 1.99899 2.02655 2.03227 Alpha virt. eigenvalues -- 2.04270 2.05124 2.06188 2.06337 2.07753 Alpha virt. eigenvalues -- 2.08796 2.09326 2.09689 2.10679 2.11650 Alpha virt. eigenvalues -- 2.11947 2.12898 2.13827 2.14570 2.16023 Alpha virt. eigenvalues -- 2.17742 2.18176 2.19182 2.20876 2.21218 Alpha virt. eigenvalues -- 2.22479 2.24344 2.24649 2.25604 2.26071 Alpha virt. eigenvalues -- 2.26491 2.27233 2.27432 2.28510 2.29034 Alpha virt. eigenvalues -- 2.30903 2.31460 2.32544 2.32888 2.33260 Alpha virt. eigenvalues -- 2.33944 2.35133 2.35764 2.36812 2.37114 Alpha virt. eigenvalues -- 2.37340 2.39510 2.40943 2.42557 2.43451 Alpha virt. eigenvalues -- 2.44197 2.45011 2.46347 2.47105 2.47919 Alpha virt. eigenvalues -- 2.48340 2.48842 2.49516 2.50672 2.53572 Alpha virt. eigenvalues -- 2.54677 2.54868 2.55409 2.56644 2.58037 Alpha virt. eigenvalues -- 2.58420 2.58601 2.59384 2.61103 2.62068 Alpha virt. eigenvalues -- 2.62591 2.63142 2.64231 2.65072 2.65759 Alpha virt. eigenvalues -- 2.66742 2.67204 2.68444 2.69717 2.70786 Alpha virt. eigenvalues -- 2.72878 2.73649 2.74385 2.75259 2.76524 Alpha virt. eigenvalues -- 2.77059 2.77565 2.79096 2.79390 2.80688 Alpha virt. eigenvalues -- 2.81186 2.82188 2.84183 2.84906 2.87853 Alpha virt. eigenvalues -- 2.88739 2.89298 2.90389 2.91312 2.92625 Alpha virt. eigenvalues -- 2.93401 2.94417 2.95572 2.98684 3.00038 Alpha virt. eigenvalues -- 3.00864 3.03030 3.05122 3.06889 3.09149 Alpha virt. eigenvalues -- 3.11874 3.12278 3.13945 3.14591 3.14954 Alpha virt. eigenvalues -- 3.19274 3.20399 3.21378 3.23665 3.27180 Alpha virt. eigenvalues -- 3.28225 3.29909 3.31658 3.34359 3.38687 Alpha virt. eigenvalues -- 3.40382 3.54055 3.57738 3.59124 3.64583 Alpha virt. eigenvalues -- 3.69271 3.73419 3.76031 3.78404 3.82531 Alpha virt. eigenvalues -- 3.84637 3.86218 3.91552 3.95832 3.97884 Alpha virt. eigenvalues -- 3.99660 4.00664 4.05233 4.06245 4.06901 Alpha virt. eigenvalues -- 4.07935 4.09705 4.10086 4.11534 4.12713 Alpha virt. eigenvalues -- 4.13041 4.14387 4.18060 4.18798 4.20258 Alpha virt. eigenvalues -- 4.23887 4.26075 4.27474 4.31234 4.34072 Alpha virt. eigenvalues -- 4.38492 4.40032 4.43205 4.43651 4.45490 Alpha virt. eigenvalues -- 4.49822 4.54356 4.59437 4.65754 4.67687 Alpha virt. eigenvalues -- 4.78714 4.83975 4.92684 4.98274 5.26664 Alpha virt. eigenvalues -- 5.79435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.330574 -0.000077 0.000000 -0.000243 -0.000013 -0.000000 2 F -0.000077 9.118650 0.000000 0.000017 -0.001031 -0.000003 3 F 0.000000 0.000000 9.100013 0.000000 -0.000000 0.000000 4 O -0.000243 0.000017 0.000000 7.962897 -0.000517 0.002130 5 N -0.000013 -0.001031 -0.000000 -0.000517 6.778255 0.269145 6 N -0.000000 -0.000003 0.000000 0.002130 0.269145 6.802045 7 N 0.000000 0.000015 0.000000 0.000001 -0.079008 -0.064521 8 N -0.082414 -0.000000 0.000000 -0.007601 0.000011 -0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.000000 -0.000002 0.000000 0.000071 -0.106065 0.468693 11 C -0.000003 -0.001817 -0.000000 -0.000018 0.377318 -0.105643 12 C 0.002611 -0.000611 0.000000 -0.054972 0.269014 -0.052130 13 C -0.001564 -0.000698 -0.000034 0.254283 -0.047545 -0.000556 14 C -0.061782 -0.007502 0.000000 -0.044090 0.003346 0.000022 15 C 0.002645 -0.000165 -0.000000 -0.004251 -0.000081 0.000000 16 C 0.300205 0.000252 -0.000000 -0.010100 0.000264 -0.000016 17 C 0.315830 0.000000 0.000000 -0.000021 -0.000000 0.000000 18 C -0.084696 0.000000 -0.000000 0.000218 -0.000002 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003569 0.000000 0.000000 0.000042 -0.000000 -0.000000 21 C 0.000328 -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C 0.000001 -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 0.000100 -0.000000 -0.000000 -0.000029 0.000000 0.000000 26 C -0.000231 -0.062434 0.003705 -0.053341 -0.004663 -0.000250 27 C 0.000003 0.003040 -0.037117 -0.011043 0.001271 0.000170 28 C -0.000000 -0.000106 0.283424 0.000821 -0.000054 -0.000006 29 C 0.000000 0.003144 -0.043985 -0.000010 0.000024 0.000001 30 C -0.000001 -0.044408 0.003402 -0.000051 -0.000036 0.000002 31 C -0.000035 0.273009 0.000144 0.003465 -0.001128 0.000028 32 H -0.000000 -0.000000 -0.000000 0.000001 0.007814 -0.060869 33 H 0.000000 0.007118 -0.000000 -0.000001 -0.057814 0.005652 34 H 0.001082 0.000003 0.000000 0.379177 -0.000167 0.000299 35 H -0.003211 0.016674 0.000000 0.005237 0.000036 -0.000004 36 H -0.038349 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000022 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 0.000105 0.000000 0.000000 -0.000027 -0.000000 -0.000000 41 H 0.000000 -0.000015 -0.000760 0.017458 -0.000058 0.000027 42 H -0.000000 -0.000028 -0.001810 0.000000 0.000000 0.000000 43 H 0.000000 0.001124 -0.000028 0.000001 0.000001 -0.000000 44 H 0.001258 0.008602 -0.000000 0.005181 -0.032090 0.004452 45 H -0.002191 0.000229 -0.000000 -0.002423 -0.025556 0.005450 46 H 0.000086 -0.000004 0.000000 0.009925 -0.000002 -0.000000 47 H 0.001502 -0.000005 -0.000000 0.000202 0.000001 -0.000000 48 H -0.000233 0.000064 -0.000000 -0.000373 0.000001 -0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082414 -0.000000 0.000000 -0.000003 0.002611 2 F 0.000015 -0.000000 0.000000 -0.000002 -0.001817 -0.000611 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O 0.000001 -0.007601 -0.000000 0.000071 -0.000018 -0.054972 5 N -0.079008 0.000011 0.000000 -0.106065 0.377318 0.269014 6 N -0.064521 -0.000000 -0.000000 0.468693 -0.105643 -0.052130 7 N 6.736384 0.000000 0.000000 0.461580 0.516088 0.005219 8 N 0.000000 6.963638 -0.000000 -0.000000 -0.000000 -0.003688 9 N 0.000000 -0.000000 6.673210 0.000000 0.000000 0.000000 10 C 0.461580 -0.000000 0.000000 4.611306 -0.122985 0.008592 11 C 0.516088 -0.000000 0.000000 -0.122985 4.619208 -0.038383 12 C 0.005219 -0.003688 0.000000 0.008592 -0.038383 4.898422 13 C -0.000037 -0.004568 -0.000000 0.000026 -0.002063 0.340818 14 C 0.000001 -0.066307 0.000000 0.000008 0.000046 -0.058932 15 C 0.000000 -0.006952 0.000000 -0.000000 0.000001 0.005749 16 C -0.000000 0.395476 0.000000 0.000000 -0.000011 -0.010969 17 C 0.000000 -0.106638 -0.000000 0.000000 0.000000 -0.000203 18 C -0.000000 0.413741 -0.000000 -0.000000 -0.000000 -0.000069 19 C -0.000000 -0.000000 0.889509 0.000000 -0.000000 0.000000 20 C -0.000000 -0.063264 0.000014 0.000000 -0.000000 0.000020 21 C 0.000000 0.005242 -0.000097 -0.000000 0.000000 0.000000 22 C 0.000000 -0.000107 -0.000295 -0.000000 0.000000 -0.000000 23 C -0.000000 -0.000011 -0.093057 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000540 -0.000327 0.000000 0.000000 -0.000000 25 C 0.000000 -0.007869 -0.000078 -0.000000 0.000000 -0.000001 26 C -0.000363 0.000090 -0.000000 0.000128 0.002141 -0.078625 27 C -0.000047 -0.000007 -0.000000 0.000116 0.000172 0.001506 28 C 0.000005 0.000000 0.000000 -0.000002 0.000001 -0.000036 29 C -0.000000 0.000000 0.000000 -0.000001 -0.000074 0.000000 30 C -0.000020 -0.000000 0.000000 -0.000002 0.000198 -0.000184 31 C -0.000075 0.000001 0.000000 0.000006 0.002643 -0.001423 32 H -0.048372 0.000000 -0.000000 0.422196 0.006864 -0.000205 33 H -0.033017 0.000000 0.000000 0.005221 0.393922 0.002356 34 H 0.000000 0.036802 0.000000 0.000001 0.000010 -0.000988 35 H 0.000000 0.006172 -0.000000 -0.000000 -0.000001 -0.005284 36 H 0.000000 0.005798 0.000000 0.000000 -0.000000 -0.000001 37 H -0.000000 0.000024 -0.000001 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000687 0.000000 -0.000000 -0.000000 39 H 0.000000 -0.000005 0.000646 0.000000 0.000000 -0.000000 40 H -0.000000 0.013800 -0.000001 0.000000 -0.000000 0.000002 41 H 0.000000 -0.000002 -0.000000 0.000011 -0.000015 0.000579 42 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000007 44 H 0.000327 0.000242 0.000000 -0.000433 -0.001776 0.369995 45 H -0.000210 0.002330 -0.000000 0.000092 0.004610 0.382187 46 H 0.000000 0.005922 -0.000000 -0.000000 -0.000000 0.000448 47 H 0.000000 -0.000485 -0.000000 0.000000 -0.000000 -0.000072 48 H -0.000000 0.000334 -0.000000 -0.000000 0.000000 0.000106 13 14 15 16 17 18 1 S -0.001564 -0.061782 0.002645 0.300205 0.315830 -0.084696 2 F -0.000698 -0.007502 -0.000165 0.000252 0.000000 0.000000 3 F -0.000034 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 O 0.254283 -0.044090 -0.004251 -0.010100 -0.000021 0.000218 5 N -0.047545 0.003346 -0.000081 0.000264 -0.000000 -0.000002 6 N -0.000556 0.000022 0.000000 -0.000016 0.000000 -0.000001 7 N -0.000037 0.000001 0.000000 -0.000000 0.000000 -0.000000 8 N -0.004568 -0.066307 -0.006952 0.395476 -0.106638 0.413741 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.000026 0.000008 -0.000000 0.000000 0.000000 -0.000000 11 C -0.002063 0.000046 0.000001 -0.000011 0.000000 -0.000000 12 C 0.340818 -0.058932 0.005749 -0.010969 -0.000203 -0.000069 13 C 4.964794 0.342573 -0.042408 -0.037785 0.000023 0.000464 14 C 0.342573 5.091765 0.376282 0.334006 0.002363 0.005755 15 C -0.042408 0.376282 4.920284 -0.053155 -0.000043 0.000085 16 C -0.037785 0.334006 -0.053155 5.209589 -0.070146 -0.058801 17 C 0.000023 0.002363 -0.000043 -0.070146 5.414325 0.502849 18 C 0.000464 0.005755 0.000085 -0.058801 0.502849 4.728339 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000009 20 C -0.000014 -0.000059 0.000002 0.013909 -0.070216 0.344454 21 C -0.000000 0.000003 -0.000000 -0.000104 -0.021711 -0.046122 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000147 0.006717 23 C 0.000000 0.000000 0.000000 0.000001 -0.000005 0.000957 24 C -0.000000 -0.000000 -0.000000 -0.000017 -0.000221 0.006710 25 C -0.000001 -0.000026 -0.000004 -0.000331 0.012282 -0.049461 26 C 0.292704 -0.048821 -0.011750 0.006268 0.000000 0.000006 27 C -0.038550 0.000398 0.001167 -0.000092 -0.000000 -0.000000 28 C 0.005971 -0.000016 0.000016 0.000001 0.000000 -0.000000 29 C -0.000117 0.000023 0.000017 -0.000000 -0.000000 0.000000 30 C 0.006180 -0.000125 -0.000152 0.000001 0.000000 0.000000 31 C -0.053869 -0.002860 -0.002597 0.000143 0.000000 -0.000000 32 H 0.000004 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000080 0.000001 0.000000 -0.000001 -0.000000 -0.000000 34 H -0.029610 -0.007173 0.000506 -0.004847 0.000301 0.000040 35 H -0.025244 0.359719 -0.037331 -0.033299 0.000044 -0.000075 36 H 0.000001 -0.000061 0.000001 0.002987 0.377642 -0.002083 37 H -0.000000 0.000000 0.000000 0.000003 0.005566 -0.017587 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000012 -0.000269 39 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000281 40 H -0.000014 -0.000025 0.000004 -0.000380 0.000651 -0.014657 41 H -0.015526 0.000488 0.000057 -0.000012 0.000000 -0.000000 42 H 0.000009 -0.000000 0.000000 0.000000 -0.000000 0.000000 43 H -0.000262 -0.000001 0.000003 -0.000000 0.000000 -0.000000 44 H -0.031359 -0.001117 -0.000041 0.001124 -0.000025 -0.000040 45 H -0.025194 -0.008613 -0.000133 0.005067 0.000002 0.000649 46 H -0.006776 -0.030032 0.402866 -0.011163 0.000018 0.000002 47 H 0.005003 -0.029361 0.398522 -0.002677 -0.000075 -0.000052 48 H -0.008621 -0.028335 0.404160 0.006446 0.000003 -0.000000 19 20 21 22 23 24 1 S -0.000000 0.003569 0.000328 0.000001 -0.000001 0.000016 2 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000042 0.000000 -0.000000 0.000000 -0.000000 5 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 6 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.063264 0.005242 -0.000107 -0.000011 0.000540 9 N 0.889509 0.000014 -0.000097 -0.000295 -0.093057 -0.000327 10 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000020 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000014 -0.000000 0.000000 0.000000 -0.000000 14 C 0.000000 -0.000059 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013909 -0.000104 0.000002 0.000001 -0.000017 17 C -0.000000 -0.070216 -0.021711 0.000147 -0.000005 -0.000221 18 C 0.000009 0.344454 -0.046122 0.006717 0.000957 0.006710 19 C 4.709263 0.001434 0.004897 -0.046381 0.239074 -0.047249 20 C 0.001434 4.848433 0.536819 -0.020657 -0.030689 -0.022289 21 C 0.004897 0.536819 4.902973 0.516169 -0.032247 -0.048516 22 C -0.046381 -0.020657 0.516169 4.781514 0.538014 -0.030802 23 C 0.239074 -0.030689 -0.032247 0.538014 4.925985 0.537292 24 C -0.047249 -0.022289 -0.048516 -0.030802 0.537292 4.795459 25 C 0.004871 0.495496 -0.066745 -0.048309 -0.029182 0.494162 26 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 27 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 34 H -0.000000 -0.000520 -0.000002 -0.000000 -0.000000 0.000013 35 H 0.000000 0.000004 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.009505 0.002956 0.000126 -0.000001 0.000005 37 H -0.000318 -0.044561 0.388326 -0.046722 0.005658 0.000590 38 H -0.008562 0.004999 -0.041233 0.397824 -0.046745 0.006449 39 H -0.008836 0.005150 0.000697 0.006628 -0.047772 0.400077 40 H -0.000302 -0.045476 0.006914 0.000587 0.005733 -0.047653 41 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 44 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000022 -0.000001 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000010 -0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000100 -0.000231 0.000003 -0.000000 0.000000 -0.000001 2 F -0.000000 -0.062434 0.003040 -0.000106 0.003144 -0.044408 3 F -0.000000 0.003705 -0.037117 0.283424 -0.043985 0.003402 4 O -0.000029 -0.053341 -0.011043 0.000821 -0.000010 -0.000051 5 N 0.000000 -0.004663 0.001271 -0.000054 0.000024 -0.000036 6 N 0.000000 -0.000250 0.000170 -0.000006 0.000001 0.000002 7 N 0.000000 -0.000363 -0.000047 0.000005 -0.000000 -0.000020 8 N -0.007869 0.000090 -0.000007 0.000000 0.000000 -0.000000 9 N -0.000078 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C -0.000000 0.000128 0.000116 -0.000002 -0.000001 -0.000002 11 C 0.000000 0.002141 0.000172 0.000001 -0.000074 0.000198 12 C -0.000001 -0.078625 0.001506 -0.000036 0.000000 -0.000184 13 C -0.000001 0.292704 -0.038550 0.005971 -0.000117 0.006180 14 C -0.000026 -0.048821 0.000398 -0.000016 0.000023 -0.000125 15 C -0.000004 -0.011750 0.001167 0.000016 0.000017 -0.000152 16 C -0.000331 0.006268 -0.000092 0.000001 -0.000000 0.000001 17 C 0.012282 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.049461 0.000006 -0.000000 -0.000000 0.000000 0.000000 19 C 0.004871 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C 0.495496 -0.000000 -0.000000 0.000000 -0.000000 0.000000 21 C -0.066745 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 C -0.048309 0.000000 0.000000 0.000000 0.000000 -0.000000 23 C -0.029182 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 C 0.494162 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 C 4.920339 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C 0.000000 5.292039 0.441658 -0.002939 -0.032883 -0.066551 27 C 0.000000 0.441658 5.071903 0.455560 -0.079021 -0.035472 28 C -0.000000 -0.002939 0.455560 4.543154 0.488791 -0.003694 29 C 0.000000 -0.032883 -0.079021 0.488791 5.049770 0.433747 30 C -0.000000 -0.066551 -0.035472 -0.003694 0.433747 4.914850 31 C -0.000000 0.387941 -0.034175 -0.046474 -0.019575 0.537987 32 H 0.000000 0.000004 0.000001 0.000000 -0.000000 0.000000 33 H 0.000000 -0.001433 -0.000065 0.000027 0.000037 -0.000270 34 H 0.000124 0.006044 0.000193 -0.000017 0.000000 0.000004 35 H 0.000000 -0.013565 -0.000444 0.000012 -0.000017 0.000255 36 H -0.000272 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.007759 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H 0.000700 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.041116 0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.397360 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.032108 0.379933 -0.040345 0.007257 -0.000440 42 H -0.000000 -0.000171 0.006592 -0.036220 0.387018 -0.040682 43 H 0.000000 0.012573 0.000408 0.005556 -0.044826 0.374254 44 H 0.000000 -0.007289 -0.000347 0.000008 -0.000008 0.000235 45 H -0.000002 0.006217 -0.000051 0.000000 -0.000000 0.000002 46 H -0.000004 -0.001971 0.000351 -0.000006 -0.000001 0.000003 47 H 0.000000 0.000035 0.000016 0.000001 -0.000000 -0.000000 48 H 0.000000 0.010017 0.000478 -0.000089 -0.000039 -0.000036 31 32 33 34 35 36 1 S -0.000035 -0.000000 0.000000 0.001082 -0.003211 -0.038349 2 F 0.273009 -0.000000 0.007118 0.000003 0.016674 0.000000 3 F 0.000144 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 O 0.003465 0.000001 -0.000001 0.379177 0.005237 0.000000 5 N -0.001128 0.007814 -0.057814 -0.000167 0.000036 0.000000 6 N 0.000028 -0.060869 0.005652 0.000299 -0.000004 0.000000 7 N -0.000075 -0.048372 -0.033017 0.000000 0.000000 0.000000 8 N 0.000001 0.000000 0.000000 0.036802 0.006172 0.005798 9 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000006 0.422196 0.005221 0.000001 -0.000000 0.000000 11 C 0.002643 0.006864 0.393922 0.000010 -0.000001 -0.000000 12 C -0.001423 -0.000205 0.002356 -0.000988 -0.005284 -0.000001 13 C -0.053869 0.000004 -0.000080 -0.029610 -0.025244 0.000001 14 C -0.002860 -0.000000 0.000001 -0.007173 0.359719 -0.000061 15 C -0.002597 0.000000 0.000000 0.000506 -0.037331 0.000001 16 C 0.000143 -0.000000 -0.000001 -0.004847 -0.033299 0.002987 17 C 0.000000 -0.000000 -0.000000 0.000301 0.000044 0.377642 18 C -0.000000 0.000000 -0.000000 0.000040 -0.000075 -0.002083 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000520 0.000004 -0.009505 21 C -0.000000 -0.000000 0.000000 -0.000002 -0.000000 0.002956 22 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000126 23 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000001 24 C -0.000000 -0.000000 0.000000 0.000013 0.000000 0.000005 25 C -0.000000 0.000000 0.000000 0.000124 0.000000 -0.000272 26 C 0.387941 0.000004 -0.001433 0.006044 -0.013565 -0.000000 27 C -0.034175 0.000001 -0.000065 0.000193 -0.000444 0.000000 28 C -0.046474 0.000000 0.000027 -0.000017 0.000012 -0.000000 29 C -0.019575 -0.000000 0.000037 0.000000 -0.000017 0.000000 30 C 0.537987 0.000000 -0.000270 0.000004 0.000255 -0.000000 31 C 4.681271 0.000000 -0.000473 -0.000172 0.003460 -0.000000 32 H 0.000000 0.563105 -0.000500 0.000000 0.000000 0.000000 33 H -0.000473 -0.000500 0.580444 -0.000001 -0.000042 -0.000000 34 H -0.000172 0.000000 -0.000001 0.373893 0.000098 -0.000003 35 H 0.003460 0.000000 -0.000042 0.000098 0.598593 -0.000003 36 H -0.000000 0.000000 -0.000000 -0.000003 -0.000003 0.501424 37 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001315 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 0.000739 0.000000 -0.000015 41 H 0.006628 -0.000000 -0.000000 -0.000266 -0.000033 0.000000 42 H 0.004844 -0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H -0.039808 -0.000000 0.000030 -0.000000 -0.000003 -0.000000 44 H 0.002070 0.000014 0.001986 -0.000098 0.002901 0.000000 45 H 0.000065 -0.000025 -0.000081 0.002191 0.000131 -0.000000 46 H 0.000136 -0.000000 -0.000000 0.000823 0.007140 -0.000000 47 H 0.000074 -0.000000 0.000000 -0.000052 -0.004521 0.000000 48 H 0.001486 -0.000000 0.000000 -0.000024 -0.004711 -0.000000 37 38 39 40 41 42 1 S -0.000022 -0.000000 -0.000000 0.000105 0.000000 -0.000000 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000015 -0.000028 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000760 -0.001810 4 O 0.000000 -0.000000 -0.000000 -0.000027 0.017458 0.000000 5 N -0.000000 0.000000 -0.000000 -0.000000 -0.000058 0.000000 6 N -0.000000 0.000000 0.000000 -0.000000 0.000027 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 N 0.000024 0.000001 -0.000005 0.013800 -0.000002 -0.000000 9 N -0.000001 0.000687 0.000646 -0.000001 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000011 0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 -0.000015 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000002 0.000579 0.000000 13 C -0.000000 0.000000 0.000000 -0.000014 -0.015526 0.000009 14 C 0.000000 0.000000 0.000000 -0.000025 0.000488 -0.000000 15 C 0.000000 -0.000000 -0.000000 0.000004 0.000057 0.000000 16 C 0.000003 -0.000000 0.000000 -0.000380 -0.000012 0.000000 17 C 0.005566 0.000012 0.000001 0.000651 0.000000 -0.000000 18 C -0.017587 -0.000269 -0.000281 -0.014657 -0.000000 0.000000 19 C -0.000318 -0.008562 -0.008836 -0.000302 -0.000000 0.000000 20 C -0.044561 0.004999 0.005150 -0.045476 -0.000000 -0.000000 21 C 0.388326 -0.041233 0.000697 0.006914 0.000000 0.000000 22 C -0.046722 0.397824 0.006628 0.000587 -0.000000 -0.000000 23 C 0.005658 -0.046745 -0.047772 0.005733 -0.000000 0.000000 24 C 0.000590 0.006449 0.400077 -0.047653 0.000000 0.000000 25 C 0.007759 0.000700 -0.041116 0.397360 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000000 -0.032108 -0.000171 27 C -0.000000 -0.000000 0.000000 0.000000 0.379933 0.006592 28 C 0.000000 -0.000000 0.000000 0.000000 -0.040345 -0.036220 29 C 0.000000 0.000000 0.000000 -0.000000 0.007257 0.387018 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000440 -0.040682 31 C 0.000000 -0.000000 0.000000 -0.000000 0.006628 0.004844 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 0.000000 -0.000001 0.000739 -0.000266 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000033 0.000000 36 H 0.001315 0.000001 0.000000 -0.000015 0.000000 -0.000000 37 H 0.611747 -0.007748 0.000036 -0.000253 0.000000 0.000000 38 H -0.007748 0.577191 -0.000259 0.000035 -0.000000 0.000000 39 H 0.000036 -0.000259 0.578879 -0.008149 -0.000000 -0.000000 40 H -0.000253 0.000035 -0.008149 0.572824 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.514725 -0.000160 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000160 0.545775 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000018 -0.008282 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000028 0.000000 45 H -0.000000 -0.000000 -0.000000 0.000001 -0.000030 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000044 0.000064 -0.000000 47 H 0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000000 48 H -0.000000 0.000000 0.000000 -0.000000 -0.000005 0.000000 43 44 45 46 47 48 1 S 0.000000 0.001258 -0.002191 0.000086 0.001502 -0.000233 2 F 0.001124 0.008602 0.000229 -0.000004 -0.000005 0.000064 3 F -0.000028 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000001 0.005181 -0.002423 0.009925 0.000202 -0.000373 5 N 0.000001 -0.032090 -0.025556 -0.000002 0.000001 0.000001 6 N -0.000000 0.004452 0.005450 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000327 -0.000210 0.000000 0.000000 -0.000000 8 N 0.000000 0.000242 0.002330 0.005922 -0.000485 0.000334 9 N 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 -0.000433 0.000092 -0.000000 0.000000 -0.000000 11 C -0.000003 -0.001776 0.004610 -0.000000 -0.000000 0.000000 12 C 0.000007 0.369995 0.382187 0.000448 -0.000072 0.000106 13 C -0.000262 -0.031359 -0.025194 -0.006776 0.005003 -0.008621 14 C -0.000001 -0.001117 -0.008613 -0.030032 -0.029361 -0.028335 15 C 0.000003 -0.000041 -0.000133 0.402866 0.398522 0.404160 16 C -0.000000 0.001124 0.005067 -0.011163 -0.002677 0.006446 17 C 0.000000 -0.000025 0.000002 0.000018 -0.000075 0.000003 18 C -0.000000 -0.000040 0.000649 0.000002 -0.000052 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000022 -0.000010 0.000001 -0.000000 21 C -0.000000 0.000000 -0.000001 -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 -0.000002 -0.000004 0.000000 0.000000 26 C 0.012573 -0.007289 0.006217 -0.001971 0.000035 0.010017 27 C 0.000408 -0.000347 -0.000051 0.000351 0.000016 0.000478 28 C 0.005556 0.000008 0.000000 -0.000006 0.000001 -0.000089 29 C -0.044826 -0.000008 -0.000000 -0.000001 -0.000000 -0.000039 30 C 0.374254 0.000235 0.000002 0.000003 -0.000000 -0.000036 31 C -0.039808 0.002070 0.000065 0.000136 0.000074 0.001486 32 H -0.000000 0.000014 -0.000025 -0.000000 -0.000000 -0.000000 33 H 0.000030 0.001986 -0.000081 -0.000000 0.000000 0.000000 34 H -0.000000 -0.000098 0.002191 0.000823 -0.000052 -0.000024 35 H -0.000003 0.002901 0.000131 0.007140 -0.004521 -0.004711 36 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 0.000001 0.000044 -0.000000 -0.000000 41 H 0.000018 -0.000028 -0.000030 0.000064 0.000003 -0.000005 42 H -0.008282 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.610696 -0.000006 -0.000000 0.000000 0.000000 -0.000002 44 H -0.000006 0.574989 -0.033411 -0.000023 -0.000010 -0.000015 45 H -0.000000 -0.033411 0.518875 -0.000017 -0.000001 0.000001 46 H 0.000000 -0.000023 -0.000017 0.527524 -0.032912 -0.032828 47 H 0.000000 -0.000010 -0.000001 -0.032912 0.550222 -0.027784 48 H -0.000002 -0.000015 0.000001 -0.032828 -0.027784 0.529084 Mulliken charges: 1 1 S 0.315147 2 F -0.313034 3 F -0.306954 4 O -0.452014 5 N -0.350670 6 N -0.274117 7 N -0.493951 8 N -0.500244 9 N -0.470210 10 C 0.251441 11 C 0.349568 12 C 0.019145 13 C 0.159640 14 C -0.121560 15 C -0.353305 16 C 0.018164 17 C -0.362753 18 C 0.263204 19 C 0.262592 20 C 0.052936 21 C -0.108546 22 C -0.054454 23 C 0.026995 24 C -0.044238 25 C -0.089764 26 C -0.042182 27 C -0.128506 28 C 0.346656 29 C -0.149271 30 C -0.078995 31 C 0.297264 32 H 0.109966 33 H 0.096986 34 H 0.241596 35 H 0.127315 36 H 0.158038 37 H 0.096190 38 H 0.116915 39 H 0.114304 40 H 0.118153 41 H 0.162557 42 H 0.143116 43 H 0.088550 44 H 0.134727 45 H 0.169865 46 H 0.160399 47 H 0.142425 48 H 0.150916 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.315147 2 F -0.313034 3 F -0.306954 4 O -0.210419 5 N -0.350670 6 N -0.274117 7 N -0.493951 8 N -0.500244 9 N -0.470210 10 C 0.361408 11 C 0.446554 12 C 0.323736 13 C 0.159640 14 C 0.005755 15 C 0.100434 16 C 0.018164 17 C -0.204715 18 C 0.263204 19 C 0.262592 20 C 0.052936 21 C -0.012357 22 C 0.062461 23 C 0.026995 24 C 0.070066 25 C 0.028389 26 C -0.042182 27 C 0.034051 28 C 0.346656 29 C -0.006155 30 C 0.009555 31 C 0.297264 Electronic spatial extent (au): = 100771.1808 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9287 Y= -0.1646 Z= -2.0104 Tot= 8.1813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.4532 YY= -208.4928 ZZ= -212.4463 XY= -64.2803 XZ= -62.4146 YZ= -0.7526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3442 YY= -3.6954 ZZ= -7.6488 XY= -64.2803 XZ= -62.4146 YZ= -0.7526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -249.4451 YYY= -5323.6360 ZZZ= -3614.3335 XYY= -685.8073 XXY= -1600.5963 XXZ= -1159.7778 XZZ= -743.2933 YZZ= -1447.9122 YYZ= -1127.9643 XYZ= -382.5952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3416.1810 YYYY= -98868.3584 ZZZZ= -55071.0141 XXXY= -1671.8131 XXXZ= -2199.5727 YYYX= -8216.1620 YYYZ= -26123.3550 ZZZX= -9492.2658 ZZZY= -22310.9791 XXYY= -15211.0888 XXZZ= -10218.4112 YYZZ= -20800.4753 XXYZ= -8038.2905 YYXZ= -3468.7880 ZZXY= -3957.7669 N-N= 3.123811415942D+03 E-N=-1.044989652544D+04 KE= 1.786094102735D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005790960 0.003565191 -0.002214474 2 9 0.000909639 -0.000229994 0.003118290 3 9 -0.010502881 0.003617122 0.006189411 4 8 0.097984032 0.284378550 -0.378549098 5 7 0.012984756 -0.005832340 0.012525004 6 7 -0.012918478 -0.003812127 -0.003512771 7 7 -0.006909411 -0.003519612 -0.001826572 8 7 -0.007349848 0.002168138 0.006913909 9 7 0.030581796 -0.016619045 0.028175572 10 6 -0.189827092 -0.059753622 -0.053743655 11 6 0.228134380 -0.053475425 0.120177786 12 6 0.151802067 -0.032460075 -0.132220154 13 6 0.010276590 -0.007441686 -0.002527238 14 6 0.164769126 -0.136843590 0.046335620 15 6 -0.009647119 0.040014979 0.136552805 16 6 0.012131542 -0.005384871 -0.006162992 17 6 0.047799826 -0.003892392 -0.097225931 18 6 0.005355821 -0.000388509 -0.011264189 19 6 -0.036246332 0.018349616 -0.034739023 20 6 0.000290307 0.000435023 -0.002071907 21 6 0.135421777 -0.069867822 -0.062686551 22 6 0.028269279 0.005117626 -0.176964884 23 6 0.008017610 -0.003741562 0.006656430 24 6 -0.160101525 0.083683302 0.074138105 25 6 -0.033224345 -0.002839959 0.171161006 26 6 0.004810148 -0.003931486 0.004414671 27 6 -0.068582338 0.056086110 -0.034107427 28 6 0.021253072 -0.010526447 -0.008099245 29 6 -0.018673458 -0.012961247 0.078980902 30 6 0.194883124 -0.167861424 0.109709753 31 6 0.000767221 -0.000920141 0.002315148 32 1 0.194777099 0.058513136 0.053908770 33 1 -0.229361856 0.060726321 -0.125878088 34 1 -0.106733111 -0.279407015 0.379263142 35 1 -0.166135594 0.140989416 -0.044549742 36 1 -0.049367215 0.002298285 0.105915295 37 1 -0.136254631 0.071542194 0.063965447 38 1 -0.031533036 -0.003231872 0.179671165 39 1 0.161891610 -0.084464148 -0.073324341 40 1 0.032324189 0.004755041 -0.175164353 41 1 0.064349201 -0.056163865 0.039767960 42 1 0.011685020 0.020509520 -0.085661731 43 1 -0.201661941 0.170960484 -0.108053386 44 1 -0.178873104 0.088647620 -0.012041222 45 1 0.027808378 -0.049005058 0.141372228 46 1 0.077104802 -0.057606601 0.019611920 47 1 -0.066782686 -0.034573988 0.013242001 48 1 0.000094547 0.050398249 -0.171493366 ------------------------------------------------------------------- Cartesian Forces: Max 0.379263142 RMS 0.100331463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.482991345 RMS 0.053976425 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=-5.48191034D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02251412 RMS(Int)= 0.00010376 Iteration 2 RMS(Cart)= 0.00012822 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26573 0.00527 0.00000 0.00276 0.00276 3.26849 R2 3.21509 0.00621 0.00000 0.00339 0.00339 3.21848 R3 2.57152 0.00079 0.00000 0.00034 0.00034 2.57186 R4 2.57546 -0.01269 0.00000 -0.00552 -0.00552 2.56994 R5 2.68072 -0.00964 0.00000 -0.00461 -0.00461 2.67611 R6 1.42239 0.48299 0.00000 0.11477 0.11477 1.53716 R7 2.57384 -0.01151 0.00000 -0.00506 -0.00506 2.56878 R8 2.53509 0.00553 0.00000 0.00225 0.00225 2.53734 R9 2.74799 -0.00750 0.00000 -0.00378 -0.00378 2.74421 R10 2.49642 0.00155 0.00000 0.00064 0.00064 2.49706 R11 2.56160 0.00327 0.00000 0.00147 0.00147 2.56308 R12 2.50473 -0.00649 0.00000 -0.00260 -0.00260 2.50213 R13 2.47275 -0.00847 0.00000 -0.00345 -0.00345 2.46930 R14 2.62630 -0.00979 0.00000 -0.00457 -0.00456 2.62174 R15 2.16331 0.04475 0.00000 0.01080 0.01080 2.17412 R16 1.71516 0.21039 0.00000 0.07957 0.07957 1.79473 R17 1.66103 0.26857 0.00000 0.09477 0.09477 1.75580 R18 2.92385 -0.00070 0.00000 -0.00040 -0.00040 2.92345 R19 1.72996 0.19992 0.00000 0.07698 0.07698 1.80693 R20 1.78436 0.15208 0.00000 0.06229 0.06229 1.84666 R21 2.96519 -0.00414 0.00000 -0.00239 -0.00239 2.96280 R22 2.88208 -0.00866 0.00000 -0.00477 -0.00477 2.87731 R23 2.88701 0.00260 0.00000 0.00144 0.00144 2.88845 R24 2.85800 -0.00556 0.00000 -0.00302 -0.00302 2.85498 R25 1.70765 0.22237 0.00000 0.08333 0.08333 1.79098 R26 1.86306 0.09790 0.00000 0.04344 0.04344 1.90650 R27 1.89771 0.07603 0.00000 0.03483 0.03483 1.93254 R28 1.75386 0.17859 0.00000 0.07071 0.07071 1.82457 R29 2.58641 0.00414 0.00000 0.00191 0.00191 2.58832 R30 1.82359 0.11686 0.00000 0.04988 0.04988 1.87347 R31 2.77724 -0.00272 0.00000 -0.00140 -0.00140 2.77584 R32 2.73071 -0.00862 0.00000 -0.00429 -0.00429 2.72642 R33 2.64710 0.00299 0.00000 0.00139 0.00139 2.64848 R34 2.64509 0.00013 0.00000 0.00004 0.00004 2.64514 R35 2.62067 0.00121 0.00000 0.00056 0.00056 2.62123 R36 1.76329 0.16662 0.00000 0.06668 0.06668 1.82997 R37 2.63875 0.00402 0.00000 0.00187 0.00187 2.64062 R38 1.74580 0.18242 0.00000 0.07156 0.07156 1.81736 R39 2.64160 0.00125 0.00000 0.00058 0.00058 2.64217 R40 2.62455 0.00199 0.00000 0.00089 0.00089 2.62544 R41 1.73033 0.19676 0.00000 0.07579 0.07579 1.80612 R42 1.75063 0.17811 0.00000 0.07026 0.07026 1.82089 R43 2.64430 -0.00391 0.00000 -0.00190 -0.00190 2.64240 R44 2.62488 0.00080 0.00000 0.00026 0.00026 2.62514 R45 2.61304 0.00451 0.00000 0.00206 0.00206 2.61510 R46 1.85792 0.09418 0.00000 0.04159 0.04159 1.89951 R47 2.59493 0.01259 0.00000 0.00569 0.00569 2.60062 R48 2.62488 0.00491 0.00000 0.00232 0.00232 2.62720 R49 1.86844 0.08866 0.00000 0.03954 0.03954 1.90798 R50 2.61542 0.00289 0.00000 0.00128 0.00128 2.61670 R51 1.64728 0.28546 0.00000 0.09887 0.09887 1.74615 A1 1.56430 -0.00150 0.00000 -0.00049 -0.00049 1.56381 A2 1.89031 0.00551 0.00000 0.00363 0.00363 1.89394 A3 1.91073 0.00451 0.00000 0.00253 0.00254 1.91326 A4 2.12355 -0.00248 0.00000 -0.00137 -0.00137 2.12218 A5 2.23703 -0.00176 0.00000 -0.00094 -0.00094 2.23609 A6 1.78070 -0.00080 0.00000 -0.00053 -0.00053 1.78017 A7 1.78164 0.00123 0.00000 0.00091 0.00092 1.78256 A8 1.93892 0.00442 0.00000 0.00213 0.00213 1.94104 A9 2.01866 -0.00151 0.00000 -0.00080 -0.00080 2.01786 A10 2.10376 0.00268 0.00000 0.00167 0.00167 2.10543 A11 2.16076 -0.00117 0.00000 -0.00086 -0.00086 2.15990 A12 1.93296 -0.00344 0.00000 -0.00212 -0.00212 1.93084 A13 2.12379 0.00447 0.00000 0.00287 0.00287 2.12666 A14 2.22644 -0.00103 0.00000 -0.00075 -0.00075 2.22568 A15 2.01207 -0.00936 0.00000 -0.00582 -0.00582 2.00625 A16 1.85278 0.00502 0.00000 0.00322 0.00322 1.85600 A17 1.88034 0.00218 0.00000 0.00120 0.00119 1.88153 A18 1.92506 -0.00034 0.00000 -0.00045 -0.00045 1.92462 A19 1.90738 0.00150 0.00000 0.00074 0.00074 1.90811 A20 1.88136 0.00172 0.00000 0.00161 0.00161 1.88297 A21 1.92611 -0.00100 0.00000 -0.00052 -0.00052 1.92559 A22 1.92853 -0.00090 0.00000 -0.00042 -0.00042 1.92812 A23 1.85569 0.00394 0.00000 0.00260 0.00260 1.85829 A24 1.86837 0.00488 0.00000 0.00308 0.00308 1.87146 A25 1.94560 -0.00391 0.00000 -0.00268 -0.00268 1.94291 A26 1.94056 -0.00320 0.00000 -0.00218 -0.00218 1.93838 A27 1.95268 -0.00140 0.00000 -0.00102 -0.00102 1.95166 A28 1.91445 -0.00152 0.00000 -0.00106 -0.00106 1.91339 A29 1.86825 0.00128 0.00000 0.00090 0.00090 1.86915 A30 1.92500 0.00094 0.00000 0.00052 0.00052 1.92552 A31 1.92517 -0.00064 0.00000 -0.00043 -0.00043 1.92474 A32 1.87593 0.00145 0.00000 0.00117 0.00117 1.87711 A33 1.95049 -0.00823 0.00000 -0.00528 -0.00528 1.94521 A34 1.93493 -0.00187 0.00000 -0.00130 -0.00131 1.93362 A35 1.93624 -0.00153 0.00000 -0.00108 -0.00108 1.93516 A36 1.83476 0.00661 0.00000 0.00449 0.00449 1.83925 A37 1.85319 0.00652 0.00000 0.00443 0.00443 1.85762 A38 1.95056 -0.00094 0.00000 -0.00087 -0.00087 1.94969 A39 1.99570 -0.00064 0.00000 -0.00060 -0.00060 1.99509 A40 2.13416 0.00223 0.00000 0.00142 0.00142 2.13557 A41 2.15305 -0.00159 0.00000 -0.00081 -0.00081 2.15223 A42 1.93640 -0.00458 0.00000 -0.00241 -0.00241 1.93400 A43 2.11723 0.00087 0.00000 0.00027 0.00027 2.11750 A44 2.22912 0.00373 0.00000 0.00216 0.00216 2.23127 A45 1.98942 0.00230 0.00000 0.00138 0.00138 1.99079 A46 2.09977 -0.00727 0.00000 -0.00426 -0.00426 2.09551 A47 2.19320 0.00500 0.00000 0.00291 0.00291 2.19611 A48 2.09691 0.00527 0.00000 0.00309 0.00309 2.09999 A49 2.10938 -0.00743 0.00000 -0.00434 -0.00434 2.10504 A50 2.07599 0.00219 0.00000 0.00128 0.00128 2.07726 A51 2.11019 -0.00162 0.00000 -0.00095 -0.00095 2.10924 A52 2.07603 0.00384 0.00000 0.00247 0.00247 2.07850 A53 2.09644 -0.00219 0.00000 -0.00150 -0.00150 2.09494 A54 2.08482 -0.00034 0.00000 -0.00015 -0.00015 2.08467 A55 2.08544 0.00243 0.00000 0.00157 0.00157 2.08701 A56 2.11196 -0.00204 0.00000 -0.00138 -0.00138 2.11058 A57 2.08195 0.00091 0.00000 0.00052 0.00052 2.08247 A58 2.10005 -0.00175 0.00000 -0.00104 -0.00104 2.09901 A59 2.09966 0.00092 0.00000 0.00057 0.00057 2.10023 A60 2.08966 -0.00059 0.00000 -0.00036 -0.00036 2.08930 A61 2.10829 -0.00152 0.00000 -0.00101 -0.00101 2.10728 A62 2.08491 0.00213 0.00000 0.00139 0.00139 2.08630 A63 2.10350 -0.00046 0.00000 -0.00030 -0.00030 2.10319 A64 2.11867 -0.00408 0.00000 -0.00268 -0.00268 2.11598 A65 2.06097 0.00454 0.00000 0.00299 0.00299 2.06396 A66 2.09293 0.00615 0.00000 0.00372 0.00372 2.09665 A67 2.15319 -0.01066 0.00000 -0.00610 -0.00611 2.14708 A68 2.03694 0.00451 0.00000 0.00239 0.00239 2.03932 A69 2.07983 -0.00104 0.00000 -0.00070 -0.00070 2.07913 A70 2.11061 -0.00134 0.00000 -0.00087 -0.00087 2.10974 A71 2.09233 0.00240 0.00000 0.00159 0.00159 2.09392 A72 2.05414 0.00151 0.00000 0.00079 0.00079 2.05493 A73 2.06769 0.00105 0.00000 0.00052 0.00052 2.06821 A74 2.16134 -0.00255 0.00000 -0.00131 -0.00131 2.16003 A75 2.05063 0.00107 0.00000 0.00093 0.00093 2.05156 A76 2.14917 -0.00539 0.00000 -0.00366 -0.00366 2.14551 A77 2.08281 0.00435 0.00000 0.00276 0.00276 2.08557 A78 2.08003 -0.00345 0.00000 -0.00200 -0.00200 2.07803 A79 2.17931 -0.00568 0.00000 -0.00387 -0.00388 2.17543 A80 2.02385 0.00913 0.00000 0.00587 0.00587 2.02973 A81 2.07767 -0.00451 0.00000 -0.00256 -0.00256 2.07512 A82 2.04822 0.00303 0.00000 0.00185 0.00185 2.05006 A83 2.15729 0.00148 0.00000 0.00071 0.00071 2.15799 A84 3.09479 0.00380 0.00000 0.00315 0.00315 3.09794 A85 3.15503 -0.00033 0.00000 -0.00027 -0.00027 3.15476 D1 -0.00711 0.00021 0.00000 0.00017 0.00017 -0.00694 D2 -3.12375 0.00019 0.00000 0.00015 0.00015 -3.12360 D3 0.00808 -0.00012 0.00000 -0.00009 -0.00009 0.00799 D4 3.12036 0.00068 0.00000 0.00057 0.00057 3.12093 D5 1.42178 0.00157 0.00000 0.00089 0.00089 1.42267 D6 -0.64124 -0.00328 0.00000 -0.00234 -0.00234 -0.64358 D7 -2.74897 -0.00132 0.00000 -0.00106 -0.00106 -2.75003 D8 -0.01023 -0.00058 0.00000 -0.00045 -0.00045 -0.01068 D9 -2.99947 -0.00219 0.00000 -0.00184 -0.00184 -3.00131 D10 0.01330 0.00044 0.00000 0.00032 0.00032 0.01361 D11 -3.12775 -0.00048 0.00000 -0.00043 -0.00043 -3.12818 D12 2.98984 0.00215 0.00000 0.00181 0.00181 2.99165 D13 -0.15120 0.00123 0.00000 0.00106 0.00106 -0.15014 D14 -1.57023 0.00106 0.00000 0.00089 0.00088 -1.56935 D15 2.57615 0.00379 0.00000 0.00281 0.00281 2.57896 D16 0.56453 -0.00168 0.00000 -0.00119 -0.00119 0.56333 D17 1.75438 -0.00142 0.00000 -0.00109 -0.00109 1.75328 D18 -0.38242 0.00130 0.00000 0.00083 0.00083 -0.38159 D19 -2.39405 -0.00416 0.00000 -0.00317 -0.00317 -2.39722 D20 0.00428 0.00057 0.00000 0.00045 0.00045 0.00472 D21 -3.13475 0.00013 0.00000 0.00009 0.00009 -3.13466 D22 0.00328 -0.00032 0.00000 -0.00026 -0.00026 0.00301 D23 -3.14097 0.00015 0.00000 0.00011 0.00011 -3.14087 D24 -0.00983 -0.00003 0.00000 -0.00002 -0.00002 -0.00985 D25 3.13118 0.00096 0.00000 0.00079 0.00079 3.13196 D26 0.00400 -0.00026 0.00000 -0.00021 -0.00021 0.00379 D27 3.12033 -0.00018 0.00000 -0.00015 -0.00015 3.12018 D28 0.00242 0.00020 0.00000 0.00016 0.00016 0.00258 D29 -3.09843 -0.00093 0.00000 -0.00073 -0.00073 -3.09916 D30 1.29603 -0.00074 0.00000 -0.00065 -0.00065 1.29537 D31 -2.88762 0.00057 0.00000 0.00043 0.00043 -2.88719 D32 -0.76192 -0.00255 0.00000 -0.00187 -0.00187 -0.76380 D33 -2.88951 -0.00099 0.00000 -0.00086 -0.00086 -2.89037 D34 -0.78997 0.00031 0.00000 0.00022 0.00022 -0.78974 D35 1.33573 -0.00280 0.00000 -0.00208 -0.00208 1.33365 D36 -0.82419 0.00181 0.00000 0.00129 0.00129 -0.82290 D37 1.27536 0.00312 0.00000 0.00237 0.00237 1.27773 D38 -2.88213 -0.00000 0.00000 0.00007 0.00007 -2.88207 D39 -1.06537 0.00010 0.00000 0.00026 0.00026 -1.06511 D40 1.07668 -0.00073 0.00000 -0.00052 -0.00052 1.07617 D41 3.10691 0.00090 0.00000 0.00081 0.00081 3.10772 D42 3.11982 -0.00115 0.00000 -0.00076 -0.00076 3.11906 D43 -1.02131 -0.00198 0.00000 -0.00154 -0.00154 -1.02285 D44 1.00892 -0.00036 0.00000 -0.00021 -0.00021 1.00871 D45 0.99097 0.00242 0.00000 0.00186 0.00186 0.99282 D46 3.13302 0.00159 0.00000 0.00108 0.00108 3.13410 D47 -1.11994 0.00322 0.00000 0.00241 0.00241 -1.11753 D48 -0.00867 0.00088 0.00000 0.00073 0.00073 -0.00794 D49 -3.13250 0.00110 0.00000 0.00092 0.00092 -3.13158 D50 2.09121 -0.00009 0.00000 0.00020 0.00020 2.09141 D51 -1.03262 0.00013 0.00000 0.00039 0.00039 -1.03223 D52 -2.10864 0.00134 0.00000 0.00085 0.00086 -2.10778 D53 1.05072 0.00156 0.00000 0.00104 0.00105 1.05176 D54 1.03010 -0.00083 0.00000 -0.00061 -0.00061 1.02949 D55 3.07071 0.00104 0.00000 0.00083 0.00083 3.07154 D56 -1.03444 -0.00267 0.00000 -0.00204 -0.00204 -1.03648 D57 -1.10594 0.00142 0.00000 0.00108 0.00108 -1.10486 D58 0.93467 0.00329 0.00000 0.00252 0.00252 0.93719 D59 3.11270 -0.00042 0.00000 -0.00035 -0.00035 3.11235 D60 3.10767 -0.00055 0.00000 -0.00043 -0.00043 3.10725 D61 -1.13491 0.00131 0.00000 0.00102 0.00102 -1.13389 D62 1.04312 -0.00239 0.00000 -0.00185 -0.00185 1.04127 D63 2.06654 0.00162 0.00000 0.00127 0.00127 2.06781 D64 -1.04782 0.00158 0.00000 0.00124 0.00124 -1.04659 D65 -2.05827 -0.00055 0.00000 -0.00039 -0.00039 -2.05866 D66 1.11055 -0.00059 0.00000 -0.00042 -0.00042 1.11012 D67 0.04117 0.00010 0.00000 0.00011 0.00011 0.04128 D68 -3.07320 0.00006 0.00000 0.00008 0.00008 -3.07312 D69 -0.00771 -0.00003 0.00000 -0.00002 -0.00002 -0.00773 D70 3.09060 0.00084 0.00000 0.00072 0.00072 3.09132 D71 -3.11764 -0.00082 0.00000 -0.00069 -0.00069 -3.11833 D72 -0.01933 0.00004 0.00000 0.00005 0.00005 -0.01928 D73 3.03611 0.00121 0.00000 0.00098 0.00098 3.03709 D74 -0.05912 0.00034 0.00000 0.00028 0.00028 -0.05884 D75 -0.05967 0.00005 0.00000 0.00005 0.00005 -0.05962 D76 3.12829 -0.00081 0.00000 -0.00065 -0.00065 3.12764 D77 -3.03266 -0.00190 0.00000 -0.00159 -0.00160 -3.03426 D78 0.07418 -0.00092 0.00000 -0.00078 -0.00078 0.07340 D79 0.06345 -0.00130 0.00000 -0.00106 -0.00106 0.06239 D80 -3.11289 -0.00033 0.00000 -0.00025 -0.00024 -3.11314 D81 3.03811 0.00203 0.00000 0.00164 0.00164 3.03975 D82 -0.09235 0.00154 0.00000 0.00124 0.00124 -0.09110 D83 -0.05767 0.00109 0.00000 0.00090 0.00090 -0.05677 D84 3.09506 0.00060 0.00000 0.00050 0.00050 3.09557 D85 -0.01313 0.00041 0.00000 0.00032 0.00032 -0.01282 D86 3.08169 0.00158 0.00000 0.00129 0.00129 3.08299 D87 -3.11957 -0.00070 0.00000 -0.00058 -0.00058 -3.12015 D88 -0.02474 0.00047 0.00000 0.00039 0.00039 -0.02435 D89 3.03869 0.00204 0.00000 0.00167 0.00167 3.04037 D90 -0.04379 0.00077 0.00000 0.00063 0.00063 -0.04316 D91 -0.05540 0.00072 0.00000 0.00060 0.00060 -0.05480 D92 -3.13788 -0.00054 0.00000 -0.00045 -0.00044 -3.13833 D93 -3.03249 -0.00231 0.00000 -0.00188 -0.00188 -3.03437 D94 0.08149 -0.00138 0.00000 -0.00113 -0.00113 0.08036 D95 0.04937 -0.00094 0.00000 -0.00077 -0.00077 0.04861 D96 -3.11983 -0.00001 0.00000 -0.00001 -0.00001 -3.11985 D97 0.00201 -0.00004 0.00000 -0.00003 -0.00003 0.00199 D98 3.13283 0.00039 0.00000 0.00032 0.00032 3.13315 D99 -3.11234 -0.00090 0.00000 -0.00073 -0.00073 -3.11307 D100 0.01848 -0.00047 0.00000 -0.00038 -0.00038 0.01809 D101 3.14147 0.00047 0.00000 0.00035 0.00035 -3.14136 D102 0.03073 -0.00036 0.00000 -0.00031 -0.00031 0.03042 D103 -0.01672 0.00011 0.00000 0.00009 0.00009 -0.01664 D104 -3.12747 -0.00072 0.00000 -0.00058 -0.00058 -3.12805 D105 0.00803 0.00051 0.00000 0.00040 0.00040 0.00843 D106 -3.13876 -0.00023 0.00000 -0.00021 -0.00021 -3.13898 D107 -3.11633 0.00070 0.00000 0.00057 0.00057 -3.11576 D108 0.02006 -0.00004 0.00000 -0.00005 -0.00005 0.02002 D109 -3.13881 -0.00010 0.00000 -0.00007 -0.00007 -3.13888 D110 -0.00325 0.00009 0.00000 0.00007 0.00007 -0.00317 D111 -0.02773 0.00066 0.00000 0.00054 0.00054 -0.02720 D112 3.10783 0.00085 0.00000 0.00069 0.00069 3.10851 D113 -3.12705 -0.00012 0.00000 -0.00010 -0.00010 -3.12715 D114 0.05102 -0.00108 0.00000 -0.00087 -0.00087 0.05015 D115 0.02061 -0.00031 0.00000 -0.00025 -0.00025 0.02036 D116 -3.08450 -0.00127 0.00000 -0.00102 -0.00102 -3.08552 D117 -0.01720 0.00033 0.00000 0.00027 0.00027 -0.01693 D118 3.12323 0.00001 0.00000 -0.00001 -0.00001 3.12322 D119 3.08935 0.00105 0.00000 0.00087 0.00087 3.09023 D120 -0.05341 0.00072 0.00000 0.00059 0.00060 -0.05281 D121 3.13355 -0.00087 0.00000 -0.00072 -0.00072 3.13282 D122 -0.00292 -0.00011 0.00000 -0.00010 -0.00010 -0.00303 D123 -0.00698 -0.00056 0.00000 -0.00047 -0.00047 -0.00744 D124 3.13974 0.00019 0.00000 0.00016 0.00016 3.13989 Item Value Threshold Converged? Maximum Force 0.482991 0.000002 NO RMS Force 0.053976 0.000001 NO Maximum Displacement 0.121788 0.000006 NO RMS Displacement 0.022537 0.000004 NO Predicted change in Energy=-2.207094D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.653856 8.532898 6.930532 2 9 0 -1.759823 10.896905 2.824559 3 9 0 2.503548 9.110308 -0.005091 4 8 0 1.183708 8.349015 4.519012 5 7 0 1.040414 11.420960 4.864413 6 7 0 2.280794 11.393711 5.419864 7 7 0 1.953942 13.329164 4.287397 8 7 0 -0.502114 7.212211 6.499642 9 7 0 3.649082 3.978155 12.005083 10 6 0 2.778311 12.556789 5.038036 11 6 0 0.865678 12.579145 4.207966 12 6 0 0.049703 10.402676 5.165072 13 6 0 0.070820 9.174023 4.225261 14 6 0 -1.267992 8.390985 4.454557 15 6 0 -1.371334 7.164612 3.548112 16 6 0 -1.374686 7.981937 5.904998 17 6 0 -1.972538 7.663852 8.227172 18 6 0 -0.828992 7.020472 7.834244 19 6 0 2.836029 4.374122 11.293894 20 6 0 0.052744 6.227688 8.701269 21 6 0 -0.204351 6.134045 10.075817 22 6 0 0.687910 5.495528 10.924466 23 6 0 1.849809 4.925975 10.397017 24 6 0 2.086973 4.953135 9.019367 25 6 0 1.190007 5.600711 8.178944 26 6 0 0.216826 9.593487 2.768875 27 6 0 1.314480 9.158398 2.019813 28 6 0 1.426651 9.552404 0.697987 29 6 0 0.510324 10.356236 0.059164 30 6 0 -0.573589 10.811231 0.801405 31 6 0 -0.692032 10.424121 2.125604 32 1 0 3.659495 12.810726 5.285053 33 1 0 0.070132 12.780570 3.772284 34 1 0 0.996231 7.879683 5.156387 35 1 0 -1.977304 8.993223 4.274546 36 1 0 -2.380678 7.681568 9.130487 37 1 0 -1.003346 6.547170 10.434558 38 1 0 0.517464 5.484018 11.870876 39 1 0 2.871081 4.549806 8.650616 40 1 0 1.377581 5.612697 7.233878 41 1 0 2.003183 8.546281 2.421535 42 1 0 0.579644 10.597744 -0.918733 43 1 0 -1.237519 11.365416 0.475995 44 1 0 -0.801860 10.835737 5.125140 45 1 0 0.193784 10.108208 6.085652 46 1 0 -0.605888 6.525878 3.702839 47 1 0 -2.217518 6.629490 3.756538 48 1 0 -1.330287 7.419896 2.617854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.821498 0.000000 3 F 8.662280 5.419888 0.000000 4 O 4.536093 4.245856 4.773789 0.000000 5 N 5.124196 3.503850 5.584975 3.094621 0.000000 6 N 5.900606 4.827941 5.890135 3.359361 1.359342 7 N 7.156964 4.674165 6.043696 5.044679 2.192880 8 N 2.561225 5.353974 7.412714 2.838523 4.771470 9 N 9.285676 12.704620 13.110893 9.012421 10.639063 10 C 7.020091 5.315012 6.114479 4.529625 2.083396 11 C 6.014283 3.411305 5.697833 4.253457 1.342702 12 C 3.731240 2.999442 5.867040 2.433286 1.452173 13 C 3.892736 2.877767 4.880380 1.416138 2.529298 14 C 2.840987 3.029592 5.884760 2.452906 3.831118 15 C 3.867536 3.821579 5.605863 2.978876 5.066130 16 C 1.729611 4.258459 7.158427 2.932760 4.329249 17 C 1.703147 6.299692 9.481442 4.917498 5.873831 18 C 2.536583 6.402353 8.770884 4.099604 5.628398 19 C 8.153109 11.636073 12.255981 8.026766 9.706718 20 C 3.971799 7.721574 9.492979 4.823938 6.532000 21 C 4.652676 8.813914 10.854288 6.140919 7.527260 22 C 6.028642 10.038664 11.654115 7.029797 8.482879 23 C 6.731227 10.296775 11.231201 6.834606 8.570277 24 C 6.297094 9.407545 9.944671 5.709736 7.758330 25 C 4.993149 8.088301 9.001172 4.576933 6.699536 26 C 5.165759 2.368363 3.627319 2.355112 2.899868 27 C 6.344612 3.622342 2.348709 2.630247 3.645003 28 C 7.518946 4.060001 1.359954 4.013403 4.582553 29 C 7.781536 3.618467 2.351469 4.936865 4.950258 30 C 6.861815 2.346837 3.607263 4.792828 4.414160 31 C 5.523840 1.360970 4.059274 3.681423 3.390595 32 H 7.801655 6.251859 6.558577 5.159768 2.994657 33 H 5.952929 2.791972 5.801801 4.629938 1.995678 34 H 4.110647 4.704986 5.516095 0.813429 3.553568 35 H 2.779187 2.402867 6.197342 3.235238 3.917713 36 H 2.374697 7.105531 10.457330 5.866518 6.624674 37 H 4.352643 8.797985 11.307266 6.559233 7.678366 38 H 6.615130 10.785233 12.575099 7.918459 9.198439 39 H 7.024859 9.781303 9.790533 5.861004 8.056018 40 H 4.987191 7.563614 8.118114 3.859472 6.282035 41 H 6.482226 4.455118 2.541064 2.260501 3.893373 42 H 8.736708 4.424346 2.597809 5.915298 5.859588 43 H 7.189591 2.451134 4.394603 5.595266 4.944723 44 H 3.463004 2.492811 6.342090 3.239391 1.950497 45 H 3.362213 3.882441 6.589990 2.555204 1.982807 46 H 4.317441 4.605304 5.486039 2.681906 5.293523 47 H 3.726605 4.391914 6.526315 3.886705 5.899126 48 H 4.646482 3.509533 4.943241 3.286006 5.164858 6 7 8 9 10 6 N 0.000000 7 N 2.266118 0.000000 8 N 5.137649 6.952938 0.000000 9 N 10.011383 12.242448 7.615867 0.000000 10 C 1.321387 1.356321 6.439098 11.085618 0.000000 11 C 2.208281 1.324068 5.993881 11.938149 2.085110 12 C 2.454554 3.600107 3.502091 10.050659 3.478741 13 C 3.352324 4.562368 3.057739 10.016318 4.408425 14 C 4.747848 5.898678 2.481622 10.033002 5.836688 15 C 5.892943 7.043131 3.077229 10.338203 6.965271 16 C 5.023753 6.503016 1.306699 8.858869 6.239252 17 C 6.315352 7.939448 2.313113 7.711004 7.528744 18 C 5.884320 7.753995 1.387363 6.834087 7.175111 19 C 9.169904 11.404467 6.494829 1.150493 10.300249 20 C 6.513034 8.574834 2.474736 5.376731 7.804198 21 C 7.451036 9.483342 3.747017 4.818596 8.690636 22 C 8.223532 10.345017 4.893080 3.498384 9.427684 23 C 8.172479 10.389990 5.093913 2.592609 9.370705 24 C 7.380719 9.621179 4.260964 3.507887 8.610719 25 C 6.508547 8.686582 2.877544 4.828983 7.795834 26 C 3.811629 4.390758 4.483968 11.341070 4.526749 27 C 4.182193 4.790212 5.211192 11.488730 4.775095 28 C 5.139660 5.236966 6.546437 12.800854 5.448793 29 C 5.740037 5.366589 7.238072 13.900961 5.897064 30 C 5.460490 4.988039 6.740026 13.785654 5.677257 31 C 4.542021 4.484841 5.429976 12.569800 5.007376 32 H 1.981646 2.042793 7.080790 11.098344 0.949730 33 H 3.086247 2.028555 6.226762 12.572604 2.997739 34 H 3.750722 5.600821 2.120115 8.316500 5.006509 35 H 5.020508 5.852798 3.209243 10.796681 5.991477 36 H 7.019832 8.610446 3.266595 7.637839 8.193357 37 H 7.708547 9.619178 4.022074 5.541793 8.918458 38 H 8.924649 11.005405 5.733790 3.477451 10.090749 39 H 7.591129 9.846621 4.805574 3.490633 8.784709 40 H 6.125894 8.279964 2.575034 5.531351 7.416480 41 H 4.144262 5.134182 4.968623 10.743424 4.850884 42 H 6.610997 6.037643 8.225832 14.841342 6.644929 43 H 6.068045 5.344952 7.353520 14.538582 6.193422 44 H 3.146579 3.809650 3.887035 10.685080 3.973315 45 H 2.539962 4.087350 3.007068 9.195450 3.711176 46 H 5.914128 7.292402 2.881653 9.670725 7.043255 47 H 6.760124 7.910026 3.287368 10.463511 7.857061 48 H 6.056597 6.963689 3.974579 11.169591 7.008960 11 12 13 14 15 11 C 0.000000 12 C 2.513739 0.000000 13 C 3.496706 1.547022 0.000000 14 C 4.706807 2.507599 1.567847 0.000000 15 C 5.895490 3.888311 2.564386 1.528501 0.000000 16 C 5.388271 2.904539 2.516361 1.510789 2.494583 17 C 6.954826 4.578982 4.740382 3.906115 4.743869 18 C 6.849865 4.397259 4.297930 3.673324 4.322712 19 C 11.018851 9.037120 8.980590 8.930549 9.245858 20 C 7.822509 5.471309 5.358718 4.945580 5.427786 21 C 8.781569 6.511618 6.598954 6.150096 6.710801 22 C 9.763227 7.593288 7.667560 7.353159 7.838171 23 C 9.891607 7.785106 7.700733 7.552470 7.892703 24 C 9.099295 6.978793 6.698076 6.626620 6.839967 25 C 8.035695 5.782956 5.445433 5.262931 5.518230 26 C 3.377299 2.534656 1.522606 2.547984 3.004812 27 C 4.085455 3.611169 2.531983 3.631262 3.677564 28 C 4.668598 4.751189 3.797777 4.766740 4.653330 29 C 4.720186 5.126854 4.352834 5.132651 5.089191 30 C 4.098983 4.426850 3.849481 4.436812 4.634503 31 C 3.377398 3.128738 2.559932 3.144741 3.620688 32 H 3.003191 4.340933 5.217983 6.671129 7.759176 33 H 0.929130 2.755840 3.634882 4.639453 5.802332 34 H 4.795987 2.694714 1.843556 2.425016 2.950126 35 H 4.576660 2.624568 2.056680 0.947743 2.058816 36 H 7.665265 5.388478 5.683177 4.858565 5.696396 37 H 8.868395 6.613722 6.827120 6.263394 6.923857 38 H 10.449032 8.329454 8.501238 8.163339 8.698296 39 H 9.393033 7.373281 6.986316 7.035161 7.132380 40 H 7.612463 5.383969 4.841740 4.737359 4.852819 41 H 4.555134 3.845684 2.716894 3.854592 3.816484 42 H 5.503708 6.109957 5.361582 6.095555 5.961997 43 H 4.452436 4.956940 4.535521 4.967608 5.206012 44 H 2.580962 0.956189 2.081501 2.577551 4.035898 45 H 3.175323 0.977209 2.085395 2.783183 4.189685 46 H 6.250016 4.194936 2.782720 2.117094 1.008875 47 H 6.716270 4.621817 3.454105 2.119362 1.022655 48 H 5.828256 4.158084 2.761127 2.078550 0.965523 16 17 18 19 20 16 C 0.000000 17 C 2.418905 0.000000 18 C 2.223553 1.369682 0.000000 19 C 7.732183 6.584028 5.692515 0.000000 20 C 3.596398 2.527667 1.468911 4.231322 0.000000 21 C 4.709578 2.980652 2.490097 3.718192 1.401517 22 C 5.969221 4.365204 3.765093 2.451212 2.425304 23 C 6.317793 5.178275 4.258016 1.442761 2.792751 24 C 5.554820 4.945219 3.765800 2.463699 2.421520 25 C 4.173573 3.776316 2.492167 3.730526 1.399747 26 C 3.868498 6.189493 5.776860 10.333342 6.822670 27 C 4.869326 7.181189 6.555365 10.545758 7.404249 28 C 6.117746 8.474063 7.900934 11.877466 8.774616 29 C 6.585160 8.951531 8.565802 12.938847 9.588549 30 C 5.890103 8.185662 7.993491 12.773182 9.154726 31 C 4.551274 6.818205 6.647718 11.537212 7.836078 32 H 7.003178 8.177174 7.757057 10.390408 8.247156 33 H 5.446360 7.085149 7.105397 11.614352 8.199723 34 H 2.488397 4.276669 3.352700 7.303616 4.023114 35 H 2.011025 4.170192 4.228689 9.683776 5.600460 36 H 3.392052 0.991397 2.127210 6.544736 2.866974 37 H 4.765854 2.656853 2.648783 4.494596 2.054674 38 H 6.738808 4.922232 4.524162 2.634486 3.288680 39 H 6.111013 5.773841 4.523406 2.649342 3.280378 40 H 3.867066 4.051811 2.685374 4.488303 2.070421 41 H 4.884977 7.091577 6.296565 9.839681 6.972457 42 H 7.564731 9.938256 9.560111 13.891472 10.579199 43 H 6.398501 8.621055 8.555072 13.509217 9.783464 44 H 3.013383 4.588458 4.679341 9.645737 5.895181 45 H 2.648350 3.905629 3.692934 8.184558 4.681857 46 H 2.749666 4.861307 4.166881 8.608192 5.050447 47 H 2.674950 4.595268 4.325338 9.350762 5.455813 48 H 3.335142 5.651234 5.255621 10.094979 6.351541 21 22 23 24 25 21 C 0.000000 22 C 1.387097 0.000000 23 C 2.404615 1.397356 0.000000 24 C 2.785821 2.425071 1.398178 0.000000 25 C 2.413878 2.793037 2.410489 1.389322 0.000000 26 C 8.095464 9.139413 9.090702 8.006183 6.793982 27 C 8.738007 9.648941 9.400933 8.202119 7.113897 28 C 10.113805 11.026552 10.754259 9.530722 8.463840 29 C 10.893622 11.904319 11.753857 10.581331 9.434395 30 C 10.393610 11.503236 11.514550 10.436991 9.202601 31 C 9.047015 10.179158 10.252163 9.229222 7.965569 32 H 9.080683 9.702856 9.569558 8.840796 8.152134 33 H 9.164396 10.227766 10.428279 9.636818 8.498420 34 H 5.356253 6.248999 6.075951 4.967596 3.790397 35 H 6.706192 7.972369 8.286975 7.440026 6.065090 36 H 2.832822 4.172933 5.205230 5.236087 4.240895 37 H 0.968380 2.050928 3.281794 3.754169 3.285479 38 H 2.041026 0.961705 2.063690 3.297923 3.754503 39 H 3.741563 3.291052 2.057769 0.955760 2.037864 40 H 3.294075 3.756303 3.271090 2.031312 0.963575 41 H 8.323469 9.128904 8.760049 7.513263 6.518083 42 H 11.891988 12.895956 12.721182 11.528204 10.397625 43 H 10.981406 12.138098 12.223939 11.187440 9.922708 44 H 6.853622 8.023056 8.351606 7.623344 6.379557 45 H 5.645698 6.703365 6.941601 6.226205 5.068714 46 H 6.397626 7.408605 7.307677 6.163643 4.910874 47 H 6.650684 7.817069 7.971265 7.002584 5.676908 48 H 7.651298 8.762198 8.766300 7.664330 6.370795 26 27 28 29 30 26 C 0.000000 27 C 1.398298 0.000000 28 C 2.398737 1.383852 0.000000 29 C 2.830276 2.434261 1.376189 0.000000 30 C 2.445116 2.789476 2.365650 1.390255 0.000000 31 C 1.389163 2.374729 2.699408 2.391745 1.384697 32 H 5.341699 5.431426 6.053382 6.576603 6.482289 33 H 3.344525 4.211850 4.659668 4.456279 3.621988 34 H 3.040528 3.402131 4.781275 5.687804 5.479432 35 H 2.727925 3.993363 4.969041 5.080901 4.163926 36 H 7.132501 8.148429 9.439430 9.889421 9.079314 37 H 8.338560 9.110366 10.475549 11.155671 10.543460 38 H 9.991224 10.544181 11.925260 12.777132 12.332995 39 H 8.190157 8.223727 9.505613 10.634889 10.615145 40 H 6.093464 6.305748 7.631617 8.644642 8.497560 41 H 2.099608 1.005177 2.077327 3.329468 3.794017 42 H 3.839091 3.353617 2.103316 1.009660 2.081922 43 H 3.242245 3.710391 3.230185 2.060861 0.924022 44 H 2.851823 4.115266 5.119852 5.255080 4.329825 45 H 3.356558 4.323094 5.554801 6.039890 5.385755 46 H 3.310494 3.667500 4.724427 5.403142 5.175288 47 H 3.960655 4.678312 5.583738 5.916109 5.377943 48 H 2.672239 3.220999 3.979219 4.307765 3.920871 31 32 33 34 35 31 C 0.000000 32 H 5.883348 0.000000 33 H 2.974105 3.895241 0.000000 34 H 4.302331 5.605775 5.176108 0.000000 35 H 2.883981 6.882439 4.334543 3.295380 0.000000 36 H 7.709831 8.807912 7.792087 5.218834 5.046118 37 H 9.174224 9.353696 9.186595 5.799396 6.699069 38 H 10.992626 10.340507 10.909948 7.145123 8.731702 39 H 9.475186 8.954966 9.969399 5.178106 7.899417 40 H 7.316254 7.798505 8.066626 3.098487 5.607215 41 H 3.298188 5.397092 4.846690 2.989603 4.413353 42 H 3.303830 7.271157 5.199035 6.668469 6.006881 43 H 1.976057 7.014036 3.818132 6.248684 4.539116 44 H 3.029638 4.881582 2.524473 3.460111 2.345216 45 H 4.070190 4.467182 3.536732 2.544362 3.039230 46 H 4.206114 7.758621 6.291501 2.551935 2.880177 47 H 4.402986 8.665063 6.562726 3.721658 2.431721 48 H 3.110474 7.814916 5.659567 3.473937 2.374576 36 37 38 39 40 36 H 0.000000 37 H 2.210093 0.000000 38 H 4.553921 2.346522 0.000000 39 H 6.133449 4.709893 4.096625 0.000000 40 H 4.690615 4.097121 4.717850 2.316771 0.000000 41 H 8.060769 8.788868 10.043648 7.451612 5.670622 42 H 10.874484 12.157723 13.774184 11.549921 9.589185 43 H 9.475113 11.065411 12.942725 11.408662 9.252109 44 H 5.337064 6.828055 8.711284 8.089030 6.039610 45 H 4.667703 5.746921 7.413280 6.681527 4.788468 46 H 5.826221 6.743476 8.310488 6.361971 4.151661 47 H 5.478395 6.788000 8.639138 7.360090 5.103969 48 H 6.601982 7.872065 9.632249 7.891966 5.648557 41 42 43 44 45 41 H 0.000000 42 H 4.170413 0.000000 43 H 4.715378 2.415919 0.000000 44 H 4.518778 6.204320 4.699458 0.000000 45 H 4.374848 7.032065 5.924310 1.563070 0.000000 46 H 3.539918 6.272520 5.850864 4.542711 4.376112 47 H 4.823965 6.740127 5.843917 4.644316 4.831213 48 H 3.524104 5.123866 4.490356 4.270091 4.644936 46 47 48 46 H 0.000000 47 H 1.615849 0.000000 48 H 1.581523 1.645759 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333393 0.0680024 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.8752157344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3122.8226773712 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-66322.chk" B after Tr= -0.005073 -0.000957 -0.001245 Rot= 1.000000 -0.000025 -0.000065 0.000171 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.00893290 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0052 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005086696 0.002917422 -0.001920808 2 9 0.000628634 0.000241780 0.002350434 3 9 -0.009084798 0.003059547 0.005151392 4 8 0.054067653 0.160595012 -0.214572675 5 7 0.009530633 -0.005302015 0.011745455 6 7 -0.010516788 -0.002721749 -0.003072773 7 7 -0.005367677 -0.002577243 -0.001709154 8 7 -0.006218014 0.001529832 0.006325608 9 7 0.020131996 -0.011556608 0.018688359 10 6 -0.125623017 -0.040214482 -0.035711983 11 6 0.146322213 -0.033641611 0.077093838 12 6 0.102162938 -0.019137557 -0.092806177 13 6 0.008685562 -0.007374659 -0.000368563 14 6 0.109118195 -0.090089297 0.032629855 15 6 -0.005169578 0.030622611 0.092283407 16 6 0.009463544 -0.003972085 -0.006121537 17 6 0.035040893 -0.003133809 -0.068201142 18 6 0.004465196 -0.000426405 -0.008805722 19 6 -0.025088202 0.012810248 -0.024341932 20 6 -0.000222686 0.000643633 -0.001672177 21 6 0.093694091 -0.047464864 -0.044193182 22 6 0.017259728 0.005642734 -0.120650150 23 6 0.007563147 -0.003461839 0.006408848 24 6 -0.108359499 0.056210861 0.049580878 25 6 -0.020768775 -0.003839260 0.116940732 26 6 0.004371772 -0.003290215 0.003549397 27 6 -0.051208720 0.040965424 -0.025204456 28 6 0.018468025 -0.008873130 -0.007565175 29 6 -0.016077908 -0.008618601 0.057981714 30 6 0.122747246 -0.106826402 0.072806090 31 6 0.000132842 -0.000342527 0.001492199 32 1 0.129343523 0.039005469 0.035385390 33 1 -0.146346724 0.039518740 -0.081508934 34 1 -0.060246608 -0.156124296 0.214338243 35 1 -0.111026206 0.093449116 -0.031752753 36 1 -0.035868023 0.001604717 0.074953092 37 1 -0.093443132 0.048487123 0.045361240 38 1 -0.020564391 -0.003615313 0.122232510 39 1 0.109193780 -0.056379262 -0.049279426 40 1 0.020612385 0.004986048 -0.119557439 41 1 0.046930746 -0.040530761 0.029435678 42 1 0.009897710 0.014983613 -0.062715513 43 1 -0.127770026 0.108705691 -0.071020604 44 1 -0.121131921 0.059782466 -0.009394721 45 1 0.019659268 -0.034037160 0.099203065 46 1 0.057242088 -0.041336330 0.015360551 47 1 -0.050845846 -0.025444169 0.008719348 48 1 -0.000698576 0.034569558 -0.117870327 ------------------------------------------------------------------- Cartesian Forces: Max 0.214572675 RMS 0.064000189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.271913986 RMS 0.034568785 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= -2.09D-01 DEPred=-2.21D-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)= 0.04441531 RMS(Int)= 0.00187971 Iteration 2 RMS(Cart)= 0.00189193 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26849 0.00425 0.00552 0.00000 0.00552 3.27401 R2 3.21848 0.00566 0.00679 0.00000 0.00679 3.22527 R3 2.57186 0.00080 0.00069 0.00000 0.00069 2.57255 R4 2.56994 -0.01085 -0.01104 0.00000 -0.01104 2.55890 R5 2.67611 -0.00751 -0.00922 0.00000 -0.00922 2.66689 R6 1.53716 0.27191 0.22954 0.00000 0.22954 1.76670 R7 2.56878 -0.00941 -0.01012 0.00000 -0.01012 2.55866 R8 2.53734 0.00471 0.00451 0.00000 0.00451 2.54185 R9 2.74421 -0.00644 -0.00756 0.00000 -0.00756 2.73665 R10 2.49706 0.00126 0.00129 0.00000 0.00128 2.49834 R11 2.56308 0.00228 0.00295 0.00000 0.00294 2.56602 R12 2.50213 -0.00533 -0.00520 0.00000 -0.00520 2.49693 R13 2.46930 -0.00607 -0.00689 0.00000 -0.00689 2.46241 R14 2.62174 -0.00790 -0.00913 0.00000 -0.00913 2.61261 R15 2.17412 0.02976 0.02161 0.00000 0.02161 2.19572 R16 1.79473 0.13964 0.15914 0.00000 0.15914 1.95387 R17 1.75580 0.17209 0.18955 0.00000 0.18955 1.94535 R18 2.92345 0.00009 -0.00079 0.00000 -0.00079 2.92266 R19 1.80693 0.13535 0.15395 0.00000 0.15395 1.96089 R20 1.84666 0.10661 0.12459 0.00000 0.12459 1.97125 R21 2.96280 -0.00245 -0.00477 0.00000 -0.00477 2.95803 R22 2.87731 -0.00623 -0.00954 0.00000 -0.00954 2.86777 R23 2.88845 0.00213 0.00287 0.00000 0.00287 2.89132 R24 2.85498 -0.00448 -0.00604 0.00000 -0.00604 2.84894 R25 1.79098 0.14851 0.16666 0.00000 0.16666 1.95764 R26 1.90650 0.07196 0.08688 0.00000 0.08688 1.99338 R27 1.93254 0.05716 0.06967 0.00000 0.06967 2.00220 R28 1.82457 0.12268 0.14142 0.00000 0.14142 1.96599 R29 2.58832 0.00323 0.00382 0.00000 0.00383 2.59215 R30 1.87347 0.08309 0.09976 0.00000 0.09976 1.97323 R31 2.77584 -0.00161 -0.00280 0.00000 -0.00280 2.77304 R32 2.72642 -0.00738 -0.00858 0.00000 -0.00858 2.71784 R33 2.64848 0.00237 0.00277 0.00000 0.00277 2.65126 R34 2.64514 0.00036 0.00009 0.00000 0.00009 2.64523 R35 2.62123 0.00059 0.00113 0.00000 0.00113 2.62236 R36 1.82997 0.11459 0.13336 0.00000 0.13336 1.96333 R37 2.64062 0.00341 0.00374 0.00000 0.00374 2.64436 R38 1.81736 0.12398 0.14312 0.00000 0.14312 1.96048 R39 2.64217 0.00109 0.00115 0.00000 0.00115 2.64333 R40 2.62544 0.00126 0.00178 0.00000 0.00178 2.62722 R41 1.80612 0.13239 0.15159 0.00000 0.15159 1.95771 R42 1.82089 0.12134 0.14052 0.00000 0.14052 1.96141 R43 2.64240 -0.00321 -0.00380 0.00000 -0.00380 2.63860 R44 2.62514 0.00155 0.00052 0.00000 0.00052 2.62566 R45 2.61510 0.00358 0.00412 0.00000 0.00412 2.61922 R46 1.89951 0.06860 0.08317 0.00000 0.08317 1.98268 R47 2.60062 0.00975 0.01137 0.00000 0.01137 2.61199 R48 2.62720 0.00360 0.00465 0.00000 0.00465 2.63185 R49 1.90798 0.06501 0.07908 0.00000 0.07908 1.98706 R50 2.61670 0.00206 0.00256 0.00000 0.00256 2.61926 R51 1.74615 0.18201 0.19775 0.00000 0.19775 1.94390 A1 1.56381 -0.00115 -0.00099 0.00000 -0.00099 1.56282 A2 1.89394 0.00279 0.00726 0.00000 0.00726 1.90119 A3 1.91326 0.00301 0.00507 0.00000 0.00507 1.91834 A4 2.12218 -0.00178 -0.00274 0.00000 -0.00274 2.11944 A5 2.23609 -0.00097 -0.00188 0.00000 -0.00189 2.23420 A6 1.78017 -0.00040 -0.00107 0.00000 -0.00107 1.77909 A7 1.78256 0.00062 0.00183 0.00000 0.00183 1.78439 A8 1.94104 0.00436 0.00425 0.00000 0.00425 1.94529 A9 2.01786 -0.00102 -0.00161 0.00000 -0.00161 2.01624 A10 2.10543 0.00224 0.00334 0.00000 0.00334 2.10877 A11 2.15990 -0.00122 -0.00173 0.00000 -0.00173 2.15817 A12 1.93084 -0.00222 -0.00423 0.00000 -0.00423 1.92661 A13 2.12666 0.00336 0.00574 0.00000 0.00574 2.13239 A14 2.22568 -0.00114 -0.00151 0.00000 -0.00151 2.22417 A15 2.00625 -0.00810 -0.01165 0.00000 -0.01166 1.99459 A16 1.85600 0.00437 0.00644 0.00000 0.00641 1.86241 A17 1.88153 0.00174 0.00238 0.00000 0.00236 1.88388 A18 1.92462 -0.00002 -0.00089 0.00000 -0.00087 1.92374 A19 1.90811 0.00128 0.00147 0.00000 0.00146 1.90958 A20 1.88297 0.00129 0.00321 0.00000 0.00319 1.88616 A21 1.92559 -0.00110 -0.00103 0.00000 -0.00103 1.92456 A22 1.92812 -0.00053 -0.00083 0.00000 -0.00083 1.92729 A23 1.85829 0.00323 0.00520 0.00000 0.00520 1.86348 A24 1.87146 0.00445 0.00617 0.00000 0.00615 1.87761 A25 1.94291 -0.00328 -0.00536 0.00000 -0.00535 1.93756 A26 1.93838 -0.00292 -0.00436 0.00000 -0.00435 1.93403 A27 1.95166 -0.00111 -0.00205 0.00000 -0.00205 1.94961 A28 1.91339 -0.00123 -0.00212 0.00000 -0.00212 1.91128 A29 1.86915 0.00116 0.00180 0.00000 0.00180 1.87096 A30 1.92552 0.00057 0.00105 0.00000 0.00104 1.92656 A31 1.92474 -0.00070 -0.00086 0.00000 -0.00086 1.92388 A32 1.87711 0.00140 0.00235 0.00000 0.00235 1.87945 A33 1.94521 -0.00695 -0.01056 0.00000 -0.01057 1.93463 A34 1.93362 -0.00123 -0.00261 0.00000 -0.00263 1.93099 A35 1.93516 -0.00098 -0.00217 0.00000 -0.00218 1.93298 A36 1.83925 0.00569 0.00898 0.00000 0.00897 1.84822 A37 1.85762 0.00533 0.00885 0.00000 0.00884 1.86646 A38 1.94969 -0.00145 -0.00175 0.00000 -0.00176 1.94793 A39 1.99509 -0.00113 -0.00120 0.00000 -0.00121 1.99389 A40 2.13557 0.00233 0.00283 0.00000 0.00283 2.13840 A41 2.15223 -0.00120 -0.00163 0.00000 -0.00162 2.15061 A42 1.93400 -0.00332 -0.00481 0.00000 -0.00481 1.92919 A43 2.11750 0.00023 0.00054 0.00000 0.00054 2.11804 A44 2.23127 0.00311 0.00431 0.00000 0.00431 2.23558 A45 1.99079 0.00123 0.00276 0.00000 0.00276 1.99356 A46 2.09551 -0.00594 -0.00852 0.00000 -0.00852 2.08699 A47 2.19611 0.00474 0.00582 0.00000 0.00582 2.20193 A48 2.09999 0.00507 0.00617 0.00000 0.00617 2.10617 A49 2.10504 -0.00622 -0.00867 0.00000 -0.00867 2.09637 A50 2.07726 0.00118 0.00255 0.00000 0.00255 2.07981 A51 2.10924 -0.00103 -0.00190 0.00000 -0.00190 2.10734 A52 2.07850 0.00333 0.00495 0.00000 0.00495 2.08345 A53 2.09494 -0.00227 -0.00300 0.00000 -0.00300 2.09194 A54 2.08467 0.00008 -0.00031 0.00000 -0.00031 2.08437 A55 2.08701 0.00211 0.00314 0.00000 0.00314 2.09015 A56 2.11058 -0.00214 -0.00275 0.00000 -0.00276 2.10782 A57 2.08247 0.00112 0.00104 0.00000 0.00104 2.08351 A58 2.09901 -0.00123 -0.00207 0.00000 -0.00207 2.09694 A59 2.10023 0.00017 0.00115 0.00000 0.00114 2.10137 A60 2.08930 -0.00028 -0.00072 0.00000 -0.00072 2.08857 A61 2.10728 -0.00164 -0.00203 0.00000 -0.00203 2.10525 A62 2.08630 0.00194 0.00278 0.00000 0.00278 2.08908 A63 2.10319 -0.00002 -0.00061 0.00000 -0.00061 2.10258 A64 2.11598 -0.00403 -0.00537 0.00000 -0.00537 2.11062 A65 2.06396 0.00405 0.00598 0.00000 0.00598 2.06994 A66 2.09665 0.00458 0.00743 0.00000 0.00743 2.10408 A67 2.14708 -0.00791 -0.01221 0.00000 -0.01221 2.13487 A68 2.03932 0.00333 0.00477 0.00000 0.00477 2.04410 A69 2.07913 -0.00020 -0.00141 0.00000 -0.00141 2.07772 A70 2.10974 -0.00161 -0.00174 0.00000 -0.00174 2.10800 A71 2.09392 0.00182 0.00318 0.00000 0.00318 2.09710 A72 2.05493 0.00172 0.00158 0.00000 0.00158 2.05652 A73 2.06821 0.00094 0.00105 0.00000 0.00105 2.06926 A74 2.16003 -0.00266 -0.00263 0.00000 -0.00263 2.15740 A75 2.05156 0.00123 0.00185 0.00000 0.00185 2.05341 A76 2.14551 -0.00526 -0.00732 0.00000 -0.00732 2.13819 A77 2.08557 0.00405 0.00551 0.00000 0.00552 2.09109 A78 2.07803 -0.00238 -0.00400 0.00000 -0.00399 2.07403 A79 2.17543 -0.00538 -0.00775 0.00000 -0.00775 2.16768 A80 2.02973 0.00776 0.01175 0.00000 0.01174 2.04147 A81 2.07512 -0.00290 -0.00512 0.00000 -0.00512 2.07000 A82 2.05006 0.00220 0.00369 0.00000 0.00369 2.05375 A83 2.15799 0.00069 0.00142 0.00000 0.00142 2.15941 A84 3.09794 0.00350 0.00630 0.00000 0.00630 3.10424 A85 3.15476 -0.00033 -0.00055 0.00000 -0.00055 3.15421 D1 -0.00694 0.00024 0.00034 0.00000 0.00034 -0.00660 D2 -3.12360 0.00021 0.00030 0.00000 0.00030 -3.12330 D3 0.00799 -0.00013 -0.00018 0.00000 -0.00018 0.00781 D4 3.12093 0.00069 0.00115 0.00000 0.00115 3.12208 D5 1.42267 0.00130 0.00178 0.00000 0.00177 1.42444 D6 -0.64358 -0.00318 -0.00468 0.00000 -0.00467 -0.64826 D7 -2.75003 -0.00132 -0.00212 0.00000 -0.00212 -2.75215 D8 -0.01068 -0.00057 -0.00089 0.00000 -0.00089 -0.01157 D9 -3.00131 -0.00226 -0.00367 0.00000 -0.00368 -3.00499 D10 0.01361 0.00044 0.00063 0.00000 0.00063 0.01424 D11 -3.12818 -0.00047 -0.00087 0.00000 -0.00087 -3.12906 D12 2.99165 0.00222 0.00362 0.00000 0.00362 2.99527 D13 -0.15014 0.00131 0.00212 0.00000 0.00212 -0.14803 D14 -1.56935 0.00124 0.00177 0.00000 0.00175 -1.56760 D15 2.57896 0.00324 0.00562 0.00000 0.00565 2.58461 D16 0.56333 -0.00125 -0.00239 0.00000 -0.00240 0.56093 D17 1.75328 -0.00113 -0.00219 0.00000 -0.00220 1.75109 D18 -0.38159 0.00087 0.00167 0.00000 0.00170 -0.37989 D19 -2.39722 -0.00362 -0.00634 0.00000 -0.00635 -2.40357 D20 0.00472 0.00055 0.00089 0.00000 0.00089 0.00561 D21 -3.13466 0.00013 0.00018 0.00000 0.00018 -3.13448 D22 0.00301 -0.00029 -0.00053 0.00000 -0.00053 0.00249 D23 -3.14087 0.00015 0.00022 0.00000 0.00021 -3.14065 D24 -0.00985 -0.00006 -0.00003 0.00000 -0.00003 -0.00987 D25 3.13196 0.00092 0.00158 0.00000 0.00157 3.13354 D26 0.00379 -0.00029 -0.00042 0.00000 -0.00042 0.00337 D27 3.12018 -0.00020 -0.00031 0.00000 -0.00031 3.11987 D28 0.00258 0.00021 0.00031 0.00000 0.00031 0.00289 D29 -3.09916 -0.00090 -0.00146 0.00000 -0.00144 -3.10060 D30 1.29537 -0.00107 -0.00130 0.00000 -0.00131 1.29407 D31 -2.88719 0.00037 0.00086 0.00000 0.00086 -2.88633 D32 -0.76380 -0.00232 -0.00374 0.00000 -0.00376 -0.76755 D33 -2.89037 -0.00103 -0.00171 0.00000 -0.00170 -2.89207 D34 -0.78974 0.00041 0.00045 0.00000 0.00046 -0.78928 D35 1.33365 -0.00228 -0.00415 0.00000 -0.00415 1.32950 D36 -0.82290 0.00132 0.00258 0.00000 0.00257 -0.82032 D37 1.27773 0.00275 0.00474 0.00000 0.00474 1.28247 D38 -2.88207 0.00007 0.00014 0.00000 0.00013 -2.88194 D39 -1.06511 0.00025 0.00052 0.00000 0.00052 -1.06460 D40 1.07617 -0.00065 -0.00104 0.00000 -0.00104 1.07513 D41 3.10772 0.00101 0.00163 0.00000 0.00163 3.10936 D42 3.11906 -0.00084 -0.00152 0.00000 -0.00153 3.11752 D43 -1.02285 -0.00173 -0.00308 0.00000 -0.00309 -1.02594 D44 1.00871 -0.00007 -0.00041 0.00000 -0.00042 1.00829 D45 0.99282 0.00208 0.00372 0.00000 0.00372 0.99654 D46 3.13410 0.00119 0.00216 0.00000 0.00217 3.13627 D47 -1.11753 0.00285 0.00483 0.00000 0.00483 -1.11269 D48 -0.00794 0.00099 0.00146 0.00000 0.00146 -0.00648 D49 -3.13158 0.00118 0.00183 0.00000 0.00184 -3.12975 D50 2.09141 -0.00020 0.00040 0.00000 0.00038 2.09179 D51 -1.03223 -0.00001 0.00078 0.00000 0.00076 -1.03148 D52 -2.10778 0.00130 0.00171 0.00000 0.00173 -2.10605 D53 1.05176 0.00149 0.00209 0.00000 0.00211 1.05387 D54 1.02949 -0.00086 -0.00122 0.00000 -0.00122 1.02827 D55 3.07154 0.00108 0.00166 0.00000 0.00166 3.07320 D56 -1.03648 -0.00241 -0.00408 0.00000 -0.00408 -1.04056 D57 -1.10486 0.00108 0.00216 0.00000 0.00216 -1.10270 D58 0.93719 0.00302 0.00505 0.00000 0.00505 0.94224 D59 3.11235 -0.00047 -0.00069 0.00000 -0.00069 3.11166 D60 3.10725 -0.00057 -0.00085 0.00000 -0.00085 3.10639 D61 -1.13389 0.00137 0.00203 0.00000 0.00203 -1.13186 D62 1.04127 -0.00212 -0.00371 0.00000 -0.00370 1.03757 D63 2.06781 0.00151 0.00254 0.00000 0.00254 2.07035 D64 -1.04659 0.00148 0.00248 0.00000 0.00248 -1.04411 D65 -2.05866 -0.00034 -0.00079 0.00000 -0.00079 -2.05945 D66 1.11012 -0.00037 -0.00085 0.00000 -0.00085 1.10928 D67 0.04128 0.00001 0.00022 0.00000 0.00022 0.04150 D68 -3.07312 -0.00003 0.00016 0.00000 0.00016 -3.07296 D69 -0.00773 -0.00002 -0.00004 0.00000 -0.00004 -0.00777 D70 3.09132 0.00087 0.00145 0.00000 0.00146 3.09278 D71 -3.11833 -0.00084 -0.00139 0.00000 -0.00139 -3.11972 D72 -0.01928 0.00005 0.00011 0.00000 0.00011 -0.01917 D73 3.03709 0.00112 0.00196 0.00000 0.00195 3.03904 D74 -0.05884 0.00029 0.00056 0.00000 0.00056 -0.05828 D75 -0.05962 0.00001 0.00010 0.00000 0.00010 -0.05952 D76 3.12764 -0.00083 -0.00130 0.00000 -0.00129 3.12635 D77 -3.03426 -0.00188 -0.00319 0.00000 -0.00320 -3.03746 D78 0.07340 -0.00093 -0.00156 0.00000 -0.00157 0.07183 D79 0.06239 -0.00126 -0.00212 0.00000 -0.00212 0.06028 D80 -3.11314 -0.00031 -0.00049 0.00000 -0.00048 -3.11362 D81 3.03975 0.00198 0.00327 0.00000 0.00327 3.04301 D82 -0.09110 0.00149 0.00249 0.00000 0.00249 -0.08862 D83 -0.05677 0.00106 0.00180 0.00000 0.00180 -0.05497 D84 3.09557 0.00057 0.00101 0.00000 0.00101 3.09658 D85 -0.01282 0.00038 0.00063 0.00000 0.00063 -0.01219 D86 3.08299 0.00152 0.00259 0.00000 0.00259 3.08558 D87 -3.12015 -0.00069 -0.00117 0.00000 -0.00117 -3.12132 D88 -0.02435 0.00045 0.00079 0.00000 0.00079 -0.02356 D89 3.04037 0.00200 0.00335 0.00000 0.00335 3.04372 D90 -0.04316 0.00075 0.00125 0.00000 0.00125 -0.04191 D91 -0.05480 0.00072 0.00120 0.00000 0.00121 -0.05359 D92 -3.13833 -0.00053 -0.00089 0.00000 -0.00089 -3.13922 D93 -3.03437 -0.00226 -0.00375 0.00000 -0.00375 -3.03812 D94 0.08036 -0.00135 -0.00225 0.00000 -0.00225 0.07811 D95 0.04861 -0.00092 -0.00153 0.00000 -0.00153 0.04708 D96 -3.11985 -0.00001 -0.00003 0.00000 -0.00003 -3.11988 D97 0.00199 -0.00002 -0.00005 0.00000 -0.00005 0.00193 D98 3.13315 0.00040 0.00064 0.00000 0.00064 3.13379 D99 -3.11307 -0.00086 -0.00146 0.00000 -0.00146 -3.11453 D100 0.01809 -0.00044 -0.00077 0.00000 -0.00077 0.01733 D101 -3.14136 0.00041 0.00070 0.00000 0.00070 -3.14066 D102 0.03042 -0.00039 -0.00062 0.00000 -0.00062 0.02980 D103 -0.01664 0.00012 0.00017 0.00000 0.00017 -0.01647 D104 -3.12805 -0.00068 -0.00115 0.00000 -0.00115 -3.12920 D105 0.00843 0.00053 0.00081 0.00000 0.00081 0.00924 D106 -3.13898 -0.00023 -0.00043 0.00000 -0.00042 -3.13940 D107 -3.11576 0.00070 0.00114 0.00000 0.00114 -3.11462 D108 0.02002 -0.00006 -0.00009 0.00000 -0.00009 0.01992 D109 -3.13888 -0.00009 -0.00015 0.00000 -0.00015 -3.13903 D110 -0.00317 0.00008 0.00015 0.00000 0.00015 -0.00302 D111 -0.02720 0.00064 0.00108 0.00000 0.00108 -0.02612 D112 3.10851 0.00082 0.00137 0.00000 0.00138 3.10989 D113 -3.12715 -0.00012 -0.00020 0.00000 -0.00020 -3.12735 D114 0.05015 -0.00106 -0.00174 0.00000 -0.00173 0.04842 D115 0.02036 -0.00030 -0.00050 0.00000 -0.00050 0.01986 D116 -3.08552 -0.00124 -0.00204 0.00000 -0.00204 -3.08755 D117 -0.01693 0.00033 0.00053 0.00000 0.00053 -0.01640 D118 3.12322 -0.00001 -0.00002 0.00000 -0.00002 3.12320 D119 3.09023 0.00103 0.00174 0.00000 0.00175 3.09198 D120 -0.05281 0.00070 0.00119 0.00000 0.00120 -0.05161 D121 3.13282 -0.00089 -0.00145 0.00000 -0.00145 3.13137 D122 -0.00303 -0.00012 -0.00021 0.00000 -0.00020 -0.00323 D123 -0.00744 -0.00057 -0.00093 0.00000 -0.00093 -0.00837 D124 3.13989 0.00019 0.00031 0.00000 0.00032 3.14021 Item Value Threshold Converged? Maximum Force 0.271914 0.000002 NO RMS Force 0.034569 0.000001 NO Maximum Displacement 0.243926 0.000006 NO RMS Displacement 0.045176 0.000004 NO Predicted change in Energy=-1.529881D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.675722 8.530215 6.917540 2 9 0 -1.748357 10.876243 2.860622 3 9 0 2.514440 9.117805 0.016419 4 8 0 1.182814 8.351310 4.551369 5 7 0 1.044916 11.408946 4.858558 6 7 0 2.277315 11.376311 5.418386 7 7 0 1.974740 13.295548 4.250637 8 7 0 -0.513367 7.222710 6.507560 9 7 0 3.673908 3.970950 11.959101 10 6 0 2.789917 12.527401 5.018277 11 6 0 0.880527 12.558318 4.179451 12 6 0 0.047204 10.406504 5.169811 13 6 0 0.076284 9.170335 4.240822 14 6 0 -1.261235 8.386013 4.455551 15 6 0 -1.346699 7.154895 3.551113 16 6 0 -1.381873 7.983354 5.903359 17 6 0 -1.997965 7.666802 8.224493 18 6 0 -0.846268 7.031194 7.835677 19 6 0 2.849732 4.381654 11.250489 20 6 0 0.041123 6.242749 8.698367 21 6 0 -0.208580 6.135619 10.074790 22 6 0 0.693956 5.494733 10.911680 23 6 0 1.857842 4.937871 10.370003 24 6 0 2.087690 4.981059 8.990904 25 6 0 1.180097 5.630764 8.162052 26 6 0 0.231577 9.584147 2.789055 27 6 0 1.329949 9.154000 2.041946 28 6 0 1.441150 9.551682 0.718856 29 6 0 0.516259 10.357439 0.081810 30 6 0 -0.571130 10.807074 0.826842 31 6 0 -0.682898 10.413112 2.151019 32 1 0 3.750844 12.800598 5.284778 33 1 0 0.004697 12.784169 3.687872 34 1 0 0.966238 7.814442 5.285467 35 1 0 -2.036822 9.039703 4.245035 36 1 0 -2.435840 7.683748 9.172285 37 1 0 -1.065988 6.567224 10.472267 38 1 0 0.518673 5.467770 11.933848 39 1 0 2.938898 4.553006 8.584132 40 1 0 1.370558 5.658819 7.142129 41 1 0 2.049903 8.517674 2.463315 42 1 0 0.592816 10.609991 -0.936044 43 1 0 -1.309038 11.422362 0.459330 44 1 0 -0.876062 10.876637 5.112464 45 1 0 0.194543 10.102115 6.156612 46 1 0 -0.541465 6.498394 3.733624 47 1 0 -2.225663 6.600362 3.757268 48 1 0 -1.293000 7.429240 2.549017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.777284 0.000000 3 F 8.654971 5.417844 0.000000 4 O 4.529798 4.222046 4.788164 0.000000 5 N 5.135139 3.475327 5.554740 3.076121 0.000000 6 N 5.905955 4.795650 5.859891 3.331709 1.353986 7 N 7.172696 4.652594 5.972722 5.016281 2.189385 8 N 2.559967 5.307886 7.409042 2.824438 4.761515 9 N 9.301722 12.643826 13.056114 8.959218 10.613816 10 C 7.032632 5.289398 6.059688 4.498947 2.078817 11 C 6.030726 3.388173 5.642485 4.234220 1.345090 12 C 3.740233 2.962608 5.857085 2.428148 1.448171 13 C 3.892058 2.853837 4.877801 1.411259 2.516193 14 C 2.843055 2.997054 5.873426 2.446172 3.823464 15 C 3.871774 3.806118 5.590660 2.971591 5.052345 16 C 1.732532 4.214423 7.150125 2.922479 4.326153 17 C 1.706740 6.255711 9.478379 4.906907 5.881521 18 C 2.537112 6.352112 8.762938 4.080019 5.621790 19 C 8.155712 11.563389 12.196224 7.963353 9.669383 20 C 3.973046 7.664906 9.474147 4.790311 6.514701 21 C 4.667879 8.768616 10.838777 6.111745 7.522519 22 C 6.043346 9.987245 11.625296 6.989461 8.470028 23 C 6.736292 10.230334 11.184796 6.779655 8.538834 24 C 6.291696 9.329995 9.891216 5.646845 7.712418 25 C 4.982265 8.012243 8.960539 4.520885 6.657231 26 C 5.158251 2.365327 3.621664 2.351700 2.876501 27 C 6.340814 3.621094 2.346718 2.638781 3.619300 28 C 7.511040 4.063814 1.354112 4.024399 4.554510 29 C 7.762390 3.622076 2.352381 4.944270 4.919600 30 C 6.834472 2.350938 3.609869 4.793663 4.385042 31 C 5.498762 1.361334 4.056760 3.673362 3.362707 32 H 7.886878 6.310380 6.545782 5.189300 3.072524 33 H 5.975913 2.719876 5.763731 4.667314 2.084178 34 H 4.054611 4.756419 5.644338 0.934897 3.620622 35 H 2.794648 2.317906 6.212993 3.306627 3.935332 36 H 2.420315 7.106458 10.506744 5.907043 6.678399 37 H 4.368141 8.773278 11.342384 6.580054 7.707913 38 H 6.689250 10.803445 12.622637 7.953420 9.253877 39 H 7.079525 9.732022 9.717163 5.811551 8.029383 40 H 4.966663 7.435082 8.003048 3.741228 6.195539 41 H 6.493982 4.488594 2.561885 2.267044 3.886727 42 H 8.757146 4.468407 2.612747 5.963342 5.866868 43 H 7.206998 2.501490 4.486216 5.690823 4.989438 44 H 3.464502 2.414889 6.368568 3.306217 2.009472 45 H 3.359808 3.903548 6.637225 2.572703 2.028764 46 H 4.338280 4.624314 5.478820 2.659913 5.281629 47 H 3.730175 4.394878 6.542174 3.913327 5.918785 48 H 4.712543 3.490884 4.874618 3.315008 5.161191 6 7 8 9 10 6 N 0.000000 7 N 2.266861 0.000000 8 N 5.121192 6.940010 0.000000 9 N 9.978516 12.217026 7.604375 0.000000 10 C 1.322065 1.357879 6.424126 11.053024 0.000000 11 C 2.209778 1.321316 5.985962 11.919262 2.085750 12 C 2.444527 3.592611 3.498622 10.033135 3.470395 13 C 3.331295 4.541102 3.046151 9.977391 4.386130 14 C 4.731836 5.883626 2.474534 10.007581 5.820618 15 C 5.868606 7.016331 3.072396 10.297488 6.937433 16 C 5.013683 6.497518 1.303050 8.850554 6.231819 17 C 6.317651 7.953408 2.312814 7.731543 7.538505 18 C 5.871976 7.749369 1.382532 6.841031 7.167138 19 C 9.125037 11.367543 6.471276 1.161927 10.256570 20 C 6.489398 8.559390 2.463214 5.384290 7.784329 21 C 7.438186 9.484314 3.741629 4.828057 8.684133 22 C 8.202210 10.337437 4.882602 3.507009 9.411889 23 C 8.133140 10.359105 5.075587 2.599666 9.333311 24 C 7.327898 9.571500 4.237629 3.513773 8.556995 25 C 6.460874 8.641732 2.852973 4.836492 7.748448 26 C 3.782893 4.353083 4.467505 11.289259 4.491913 27 C 4.151688 4.737772 5.202826 11.432765 4.729681 28 C 5.110188 5.174429 6.538604 12.746485 5.399916 29 C 5.711257 5.304598 7.223359 13.850199 5.852090 30 C 5.433226 4.939264 6.717258 13.736089 5.641302 31 C 4.512904 4.447456 5.402486 12.517255 4.975121 32 H 2.053712 2.113994 7.126818 11.068658 1.033944 33 H 3.184578 2.111701 6.256904 12.631277 3.097314 34 H 3.797829 5.668375 2.008205 8.163412 5.060551 35 H 5.044628 5.848494 3.277407 10.854101 6.004944 36 H 7.066867 8.669956 3.318015 7.673346 8.247745 37 H 7.736065 9.655312 4.056348 5.605170 8.951967 38 H 8.969667 11.064627 5.795647 3.492365 10.140121 39 H 7.550969 9.805143 4.832971 3.502776 8.736618 40 H 6.040133 8.188125 2.529349 5.599780 7.328216 41 H 4.117763 5.101789 4.960161 10.652701 4.811795 42 H 6.618426 6.001965 8.252548 14.827500 6.630057 43 H 6.120154 5.354067 7.406163 14.580741 6.229490 44 H 3.207343 3.836789 3.927979 10.736255 4.021603 45 H 2.550782 4.123088 2.985846 9.130501 3.730118 46 H 5.880307 7.266353 2.867079 9.582057 7.006951 47 H 6.770954 7.919110 3.298996 10.439770 7.866129 48 H 6.046470 6.927279 4.039869 11.188370 6.982743 11 12 13 14 15 11 C 0.000000 12 C 2.511084 0.000000 13 C 3.482671 1.546603 0.000000 14 C 4.698032 2.510889 1.565320 0.000000 15 C 5.878122 3.890515 2.561753 1.530020 0.000000 16 C 5.387078 2.907234 2.509816 1.507593 2.494121 17 C 6.969577 4.584731 4.736323 3.907040 4.746227 18 C 6.848278 4.392931 4.283691 3.665103 4.315462 19 C 10.987956 9.007087 8.930785 8.894162 9.196809 20 C 7.810993 5.457802 5.333077 4.928611 5.408538 21 C 8.785911 6.508817 6.582236 6.143956 6.700193 22 C 9.759710 7.583722 7.641460 7.339201 7.816543 23 C 9.866574 7.760563 7.658627 7.523235 7.853759 24 C 9.056609 6.942607 6.645229 6.586231 6.790575 25 C 7.996365 5.748447 5.396574 5.223949 5.474343 26 C 3.346644 2.525522 1.517558 2.537956 2.995489 27 C 4.044785 3.605238 2.531205 3.623469 3.665850 28 C 4.618427 4.741814 3.796383 4.756528 4.640946 29 C 4.665535 5.109811 4.347432 5.116211 5.075723 30 C 4.051438 4.405017 3.841005 4.416482 4.621858 31 C 3.340770 3.105833 2.547180 3.123215 3.607891 32 H 3.085315 4.411559 5.269824 6.730313 7.801570 33 H 1.029435 2.802007 3.656593 4.640656 5.790829 34 H 4.871856 2.752596 1.929184 2.444809 2.965243 35 H 4.571201 2.658293 2.117145 1.035936 2.123746 36 H 7.725808 5.440469 5.730623 4.911259 5.750086 37 H 8.904025 6.640430 6.849225 6.288640 6.951728 38 H 10.513681 8.388419 8.549114 8.222478 8.751928 39 H 9.366063 7.367694 6.955475 7.026965 7.104045 40 H 7.524671 5.308655 4.735343 4.645602 4.745221 41 H 4.543057 3.860518 2.735081 3.866519 3.818033 42 H 5.481518 6.133561 5.398088 6.119876 5.986150 43 H 4.463619 5.005995 4.614154 5.019111 5.269897 44 H 2.604644 1.037657 2.139670 2.604439 4.063333 45 H 3.226867 1.043138 2.133648 2.820976 4.224945 46 H 6.240473 4.205055 2.788930 2.145309 1.054849 47 H 6.732302 4.652732 3.483898 2.146222 1.059521 48 H 5.804306 4.186742 2.787212 2.133376 1.040359 16 17 18 19 20 16 C 0.000000 17 C 2.422279 0.000000 18 C 2.219759 1.371707 0.000000 19 C 7.711713 6.591587 5.686952 0.000000 20 C 3.587018 2.531870 1.467428 4.226734 0.000000 21 C 4.710793 2.994999 2.494459 3.716441 1.402985 22 C 5.965365 4.380102 3.767598 2.449715 2.425793 23 C 6.302509 5.188210 4.256409 1.438221 2.792407 24 C 5.530332 4.949058 3.761079 2.458805 2.421957 25 C 4.147296 3.774841 2.484729 3.726446 1.399793 26 C 3.855470 6.179891 5.757405 10.272124 6.791258 27 C 4.861574 7.177092 6.542900 10.482475 7.378645 28 C 6.108043 8.468463 7.888870 11.816454 8.751098 29 C 6.567314 8.936673 8.546510 12.880003 9.560413 30 C 5.865299 8.162255 7.965974 12.713801 9.119695 31 C 4.524638 6.794020 6.616600 11.474246 7.796404 32 H 7.066348 8.249036 7.805546 10.357621 8.271639 33 H 5.466149 7.125940 7.143189 11.657171 8.239937 34 H 2.433916 4.176861 3.225248 7.135339 3.869618 35 H 2.072407 4.209804 4.283017 9.728937 5.654466 36 H 3.447679 1.044190 2.176945 6.569630 2.904553 37 H 4.793759 2.670233 2.686104 4.551397 2.116058 38 H 6.804927 4.992847 4.593732 2.660914 3.361098 39 H 6.133750 5.847878 4.585748 2.673344 3.356393 40 H 3.809710 4.068225 2.697914 4.549476 2.128439 41 H 4.888403 7.092276 6.281695 9.744784 6.934432 42 H 7.587889 9.964434 9.582371 13.870741 10.592406 43 H 6.439684 8.653126 8.596918 13.539425 9.825124 44 H 3.041783 4.609385 4.712134 9.682029 5.930670 45 H 2.652994 3.874787 3.651452 8.106866 4.623718 46 H 2.760279 4.863587 4.147725 8.513758 5.005342 47 H 2.688932 4.598395 4.326865 9.318297 5.447997 48 H 3.400963 5.724023 5.320412 10.107701 6.403293 21 22 23 24 25 21 C 0.000000 22 C 1.387693 0.000000 23 C 2.406626 1.399335 0.000000 24 C 2.789386 2.428113 1.398789 0.000000 25 C 2.416996 2.795584 2.411325 1.390265 0.000000 26 C 8.072671 9.105720 9.038993 7.943331 6.737806 27 C 8.718043 9.615971 9.349382 8.140984 7.063380 28 C 10.095771 10.995944 10.705397 9.472876 8.416823 29 C 10.872386 11.872807 11.705489 10.523631 9.384692 30 C 10.367182 11.468451 11.463829 10.376111 9.146928 31 C 9.017098 10.140777 10.197319 9.163372 7.904057 32 H 9.112803 9.715052 9.553294 8.811733 8.142110 33 H 9.221790 10.285638 10.471361 9.661756 8.518864 34 H 5.209247 6.091753 5.909494 4.797497 3.617862 35 H 6.764777 8.029204 8.337186 7.483814 6.108392 36 H 2.858655 4.196774 5.235463 5.272548 4.279056 37 H 1.038951 2.107303 3.348736 3.828321 3.355436 38 H 2.104999 1.037439 2.125977 3.370405 3.832819 39 H 3.825355 3.368098 2.122766 1.035976 2.105492 40 H 3.364746 3.833305 3.343110 2.095616 1.037934 41 H 8.289117 9.074779 8.681450 7.424182 6.447201 42 H 11.912208 12.905218 12.712196 11.509293 10.388116 43 H 11.028042 12.181969 12.259656 11.216768 9.953407 44 H 6.895466 8.066024 8.389569 7.654016 6.406789 45 H 5.589965 6.639883 6.869399 6.151620 4.998608 46 H 6.360252 7.352421 7.227270 6.070729 4.829859 47 H 6.647983 7.805908 7.947776 6.972668 5.651676 48 H 7.712760 8.810473 8.792187 7.675973 6.391939 26 27 28 29 30 26 C 0.000000 27 C 1.396288 0.000000 28 C 2.397883 1.386032 0.000000 29 C 2.829876 2.439773 1.382207 0.000000 30 C 2.447482 2.797004 2.374224 1.392716 0.000000 31 C 1.389438 2.376723 2.702727 2.392216 1.386053 32 H 5.381397 5.447418 6.061170 6.595638 6.521257 33 H 3.331589 4.200415 4.618162 4.376573 3.525050 34 H 3.147008 3.528049 4.908919 5.809248 5.585579 35 H 2.749897 4.025148 4.979192 5.058368 4.117754 36 H 7.174417 8.196618 9.485816 9.924729 9.103776 37 H 8.355672 9.137956 10.503417 11.172772 10.547770 38 H 10.032658 10.587549 11.971021 12.821064 12.371800 39 H 8.137868 8.158313 9.438887 10.575921 10.564526 40 H 5.971158 6.183025 7.511178 8.523788 8.376009 41 H 2.133022 1.049189 2.117284 3.377628 3.845674 42 H 3.880620 3.395836 2.139716 1.051509 2.121645 43 H 3.343672 3.822877 3.336215 2.146693 1.028665 44 H 2.880212 4.154761 5.140891 5.245531 4.297020 45 H 3.407360 4.372476 5.605907 6.088670 5.430439 46 H 3.318384 3.662814 4.726749 5.417264 5.197594 47 H 3.984776 4.701678 5.602478 5.928133 5.387143 48 H 2.650580 3.179903 3.915332 4.234959 3.859630 31 32 33 34 35 31 C 0.000000 32 H 5.931155 0.000000 33 H 2.908026 4.072345 0.000000 34 H 4.392892 5.711023 5.308018 0.000000 35 H 2.846800 6.980149 4.301077 3.406191 0.000000 36 H 7.734366 8.920198 7.877138 5.167066 5.125976 37 H 9.175009 9.432225 9.264167 5.708624 6.770088 38 H 11.027417 10.412849 11.035850 7.064570 8.854779 39 H 9.425667 8.920077 10.016733 5.040788 7.982231 40 H 7.192438 7.753742 8.035426 2.873565 5.606583 41 H 3.340421 5.403452 4.887268 3.103773 4.488692 42 H 3.346067 7.312355 5.143300 6.830940 6.018670 43 H 2.066990 7.126493 3.742179 6.440929 4.531919 44 H 3.003718 5.013939 2.538479 3.577853 2.339685 45 H 4.112347 4.548536 3.650223 2.566682 3.124395 46 H 4.224886 7.781245 6.309623 2.532463 2.992638 47 H 4.415567 8.746134 6.574100 3.741338 2.494787 48 H 3.071501 7.859786 5.626390 3.569411 2.454249 36 37 38 39 40 36 H 0.000000 37 H 2.193872 0.000000 38 H 4.611501 2.419952 0.000000 39 H 6.247822 4.864282 4.232597 0.000000 40 H 4.765558 4.225137 4.870604 2.400393 0.000000 41 H 8.113421 8.812283 10.066656 7.346653 5.525021 42 H 10.950524 12.216594 13.859368 11.524970 9.506622 43 H 9.547906 11.130604 13.056119 11.456239 9.222714 44 H 5.395331 6.880014 8.816598 8.160558 6.032616 45 H 4.675650 5.719202 7.413412 6.649583 4.700759 46 H 5.879861 6.759377 8.332453 6.278925 3.997327 47 H 5.526329 6.814481 8.698885 7.359549 5.027583 48 H 6.725960 7.973236 9.757284 7.912288 5.596929 41 42 43 44 45 41 H 0.000000 42 H 4.249299 0.000000 43 H 4.871925 2.494808 0.000000 44 H 4.598256 6.230020 4.704991 0.000000 45 H 4.426427 7.121961 6.038446 1.684139 0.000000 46 H 3.522266 6.324367 5.962853 4.602408 4.404473 47 H 4.861158 6.785878 5.913398 4.684496 4.886361 48 H 3.516679 5.081253 4.506891 4.316206 4.729882 46 47 48 46 H 0.000000 47 H 1.687448 0.000000 48 H 1.683619 1.736885 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333875 0.0685907 0.0657614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6939373517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3121.6405823567 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.010225 -0.001914 -0.002450 Rot= 1.000000 -0.000052 -0.000135 0.000340 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.20988110 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0066 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003626494 0.001766299 -0.001927529 2 9 0.000084753 0.001317900 0.000374269 3 9 -0.006214696 0.001967566 0.003020845 4 8 0.008141369 0.024442159 -0.034683357 5 7 0.002254624 -0.003954033 0.010157982 6 7 -0.005424180 -0.000413497 -0.002165087 7 7 -0.002434004 -0.000889482 -0.001512135 8 7 -0.003702657 0.000399042 0.004999545 9 7 0.000247388 -0.001577058 0.001065259 10 6 -0.035304789 -0.012773742 -0.010821188 11 6 0.039073214 -0.007454236 0.019447692 12 6 0.031601762 -0.001254873 -0.033859770 13 6 0.005772540 -0.007644437 0.004397147 14 6 0.031790524 -0.026617731 0.011450491 15 6 0.001568537 0.012831692 0.030305316 16 6 0.003569585 -0.000494600 -0.007163414 17 6 0.014404105 -0.002007463 -0.022530866 18 6 0.002633191 -0.000566787 -0.003530163 19 6 -0.003724178 0.001833016 -0.004888892 20 6 -0.001134878 0.000984675 -0.000931338 21 6 0.031912858 -0.015301387 -0.015435957 22 6 0.001757577 0.005207812 -0.038695492 23 6 0.006564123 -0.002856768 0.005855657 24 6 -0.034418211 0.017980067 0.013218125 25 6 -0.002965152 -0.004321158 0.037645834 26 6 0.003602931 -0.002041397 0.001617434 27 6 -0.022222354 0.016115932 -0.010667498 28 6 0.012888384 -0.005676310 -0.006303501 29 6 -0.011615079 -0.001383565 0.023298788 30 6 0.030168364 -0.028166466 0.023435953 31 6 -0.001330319 0.000919065 -0.000159145 32 1 0.036019067 0.011466223 0.009336243 33 1 -0.036099752 0.010614754 -0.020837482 34 1 -0.010508007 -0.020440297 0.032504684 35 1 -0.033972267 0.027117273 -0.011706132 36 1 -0.013491382 0.000369493 0.025759145 37 1 -0.029247334 0.014929899 0.016264046 38 1 -0.005142102 -0.002823541 0.037727368 39 1 0.033010097 -0.016748615 -0.013831899 40 1 0.004413665 0.003747910 -0.037040540 41 1 0.017772395 -0.014567262 0.012094071 42 1 0.006621049 0.005645886 -0.024094846 43 1 -0.031192943 0.027298498 -0.021364587 44 1 -0.037988925 0.018392544 -0.003889859 45 1 0.007566853 -0.011809159 0.034318441 46 1 0.023976149 -0.014914249 0.007086968 47 1 -0.023143223 -0.009741065 0.001234716 48 1 -0.002512177 0.011091472 -0.038575343 ------------------------------------------------------------------- Cartesian Forces: Max 0.039073214 RMS 0.017743031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046337287 RMS 0.009607290 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 0.01200 0.01446 0.01451 Eigenvalues --- 0.01493 0.01493 0.01668 0.01761 0.01813 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 --- 0.02474 0.02531 0.02550 0.03986 0.04018 Eigenvalues --- 0.04639 0.05101 0.05315 0.05459 0.05713 Eigenvalues --- 0.05882 0.06051 0.06980 0.09767 0.13018 Eigenvalues --- 0.15982 0.15986 0.15987 0.15993 0.15993 Eigenvalues --- 0.15994 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16734 0.17483 0.17786 0.21993 0.22032 Eigenvalues --- 0.22386 0.22953 0.23129 0.23506 0.23681 Eigenvalues --- 0.23916 0.23996 0.24605 0.24682 0.24961 Eigenvalues --- 0.24974 0.24982 0.24993 0.24995 0.24998 Eigenvalues --- 0.25000 0.25009 0.26089 0.27887 0.29633 Eigenvalues --- 0.29882 0.31110 0.31924 0.34846 0.35782 Eigenvalues --- 0.37701 0.38901 0.41946 0.42468 0.42672 Eigenvalues --- 0.42788 0.43936 0.45721 0.45855 0.45932 Eigenvalues --- 0.46628 0.46648 0.47000 0.47096 0.47716 Eigenvalues --- 0.47734 0.48494 0.48993 0.49719 0.49797 Eigenvalues --- 0.50328 0.50602 0.50900 0.52357 0.52789 Eigenvalues --- 0.54461 0.54556 0.57970 0.59024 0.60878 Eigenvalues --- 0.61697 0.62238 0.62752 0.63353 0.63937 Eigenvalues --- 0.65605 0.66250 0.68113 0.69184 0.75827 Eigenvalues --- 0.78886 1.27914 1.38363 RFO step: Lambda=-1.49641395D-02 EMin= 2.29999304D-03 Quartic linear search produced a step of 0.61525. Iteration 1 RMS(Cart)= 0.10297989 RMS(Int)= 0.00372528 Iteration 2 RMS(Cart)= 0.00870259 RMS(Int)= 0.00020033 Iteration 3 RMS(Cart)= 0.00002143 RMS(Int)= 0.00019998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27401 0.00194 0.00340 0.00432 0.00766 3.28167 R2 3.22527 0.00514 0.00418 0.01613 0.02031 3.24558 R3 2.57255 0.00058 0.00042 0.00100 0.00143 2.57398 R4 2.55890 -0.00712 -0.00679 -0.01207 -0.01886 2.54004 R5 2.66689 -0.00466 -0.00567 -0.00976 -0.01544 2.65146 R6 1.76670 0.03970 0.14122 -0.04982 0.09141 1.85811 R7 2.55866 -0.00522 -0.00623 -0.00797 -0.01408 2.54459 R8 2.54185 0.00282 0.00278 0.00371 0.00667 2.54852 R9 2.73665 -0.00445 -0.00465 -0.01121 -0.01586 2.72078 R10 2.49834 0.00042 0.00079 0.00031 0.00098 2.49932 R11 2.56602 0.00003 0.00181 -0.00130 0.00031 2.56633 R12 2.49693 -0.00348 -0.00320 -0.00499 -0.00818 2.48874 R13 2.46241 -0.00097 -0.00424 0.00158 -0.00268 2.45973 R14 2.61261 -0.00392 -0.00562 -0.00621 -0.01179 2.60082 R15 2.19572 0.00138 0.01329 -0.00933 0.00396 2.19968 R16 1.95387 0.03891 0.09791 0.00104 0.09895 2.05282 R17 1.94535 0.04299 0.11662 -0.01058 0.10604 2.05139 R18 2.92266 0.00166 -0.00049 0.00850 0.00802 2.93067 R19 1.96089 0.04235 0.09472 0.01208 0.10680 2.06769 R20 1.97125 0.03698 0.07665 0.02136 0.09801 2.06926 R21 2.95803 0.00041 -0.00294 0.00517 0.00223 2.96026 R22 2.86777 -0.00095 -0.00587 0.00258 -0.00329 2.86448 R23 2.89132 0.00057 0.00177 0.00015 0.00192 2.89323 R24 2.84894 -0.00353 -0.00372 -0.01189 -0.01561 2.83333 R25 1.95764 0.04492 0.10254 0.00855 0.11109 2.06872 R26 1.99338 0.02881 0.05345 0.02988 0.08334 2.07671 R27 2.00220 0.02454 0.04286 0.03113 0.07399 2.07619 R28 1.96599 0.03995 0.08701 0.01598 0.10299 2.06898 R29 2.59215 0.00134 0.00235 0.00135 0.00375 2.59590 R30 1.97323 0.02904 0.06138 0.01949 0.08087 2.05411 R31 2.77304 0.00076 -0.00172 0.00480 0.00308 2.77611 R32 2.71784 -0.00484 -0.00528 -0.01136 -0.01663 2.70121 R33 2.65126 0.00097 0.00171 0.00116 0.00284 2.65409 R34 2.64523 0.00066 0.00005 0.00188 0.00187 2.64710 R35 2.62236 -0.00085 0.00069 -0.00320 -0.00248 2.61988 R36 1.96333 0.03656 0.08205 0.01363 0.09568 2.05901 R37 2.64436 0.00191 0.00230 0.00323 0.00559 2.64995 R38 1.96048 0.03811 0.08805 0.01032 0.09838 2.05885 R39 2.64333 0.00049 0.00071 0.00060 0.00134 2.64467 R40 2.62722 -0.00046 0.00110 -0.00251 -0.00145 2.62578 R41 1.95771 0.03947 0.09326 0.00740 0.10067 2.05838 R42 1.96141 0.03731 0.08645 0.01035 0.09680 2.05821 R43 2.63860 -0.00190 -0.00234 -0.00350 -0.00583 2.63277 R44 2.62566 0.00343 0.00032 0.00965 0.00996 2.63562 R45 2.61922 0.00160 0.00253 0.00192 0.00446 2.62368 R46 1.98268 0.02589 0.05117 0.02342 0.07459 2.05727 R47 2.61199 0.00404 0.00700 0.00421 0.01121 2.62320 R48 2.63185 0.00048 0.00286 -0.00156 0.00130 2.63315 R49 1.98706 0.02516 0.04866 0.02474 0.07339 2.06046 R50 2.61926 0.00028 0.00158 -0.00078 0.00079 2.62006 R51 1.94390 0.04634 0.12166 -0.00971 0.11196 2.05585 A1 1.56282 -0.00051 -0.00061 0.00056 -0.00006 1.56275 A2 1.90119 -0.00393 0.00446 -0.03953 -0.03507 1.86612 A3 1.91834 -0.00008 0.00312 -0.00292 -0.00027 1.91806 A4 2.11944 -0.00036 -0.00169 0.00401 0.00121 2.12064 A5 2.23420 0.00071 -0.00116 0.00959 0.00733 2.24153 A6 1.77909 0.00022 -0.00066 0.00029 -0.00011 1.77898 A7 1.78439 -0.00074 0.00113 -0.00493 -0.00381 1.78058 A8 1.94529 0.00433 0.00262 0.01727 0.01998 1.96527 A9 2.01624 0.00017 -0.00099 0.00287 0.00177 2.01801 A10 2.10877 0.00126 0.00206 0.00722 0.00929 2.11806 A11 2.15817 -0.00143 -0.00106 -0.01007 -0.01112 2.14705 A12 1.92661 0.00042 -0.00260 0.00450 0.00207 1.92868 A13 2.13239 0.00106 0.00353 0.00483 0.00803 2.14043 A14 2.22417 -0.00148 -0.00093 -0.00938 -0.01062 2.21355 A15 1.99459 -0.00489 -0.00717 -0.02454 -0.03202 1.96256 A16 1.86241 0.00286 0.00394 0.02354 0.02762 1.89003 A17 1.88388 0.00065 0.00145 -0.01319 -0.01246 1.87142 A18 1.92374 0.00049 -0.00054 0.00778 0.00751 1.93125 A19 1.90958 0.00055 0.00090 -0.01020 -0.00993 1.89964 A20 1.88616 0.00063 0.00196 0.01929 0.02130 1.90746 A21 1.92456 -0.00129 -0.00064 -0.00687 -0.00764 1.91692 A22 1.92729 -0.00051 -0.00051 0.00194 0.00141 1.92869 A23 1.86348 0.00192 0.00320 0.00524 0.00836 1.87184 A24 1.87761 0.00375 0.00379 0.02591 0.02964 1.90725 A25 1.93756 -0.00201 -0.00329 -0.01482 -0.01800 1.91956 A26 1.93403 -0.00197 -0.00268 -0.01209 -0.01461 1.91942 A27 1.94961 -0.00032 -0.00126 -0.00939 -0.01088 1.93873 A28 1.91128 -0.00125 -0.00130 -0.01380 -0.01533 1.89595 A29 1.87096 0.00124 0.00111 0.02071 0.02186 1.89282 A30 1.92656 0.00011 0.00064 -0.00920 -0.00883 1.91773 A31 1.92388 -0.00094 -0.00053 -0.00902 -0.00942 1.91446 A32 1.87945 0.00124 0.00144 0.02264 0.02414 1.90360 A33 1.93463 -0.00451 -0.00651 -0.01605 -0.02252 1.91211 A34 1.93099 0.00010 -0.00162 -0.00031 -0.00209 1.92890 A35 1.93298 -0.00005 -0.00134 -0.00645 -0.00799 1.92499 A36 1.84822 0.00394 0.00552 0.03922 0.04481 1.89303 A37 1.86646 0.00310 0.00544 0.02391 0.02935 1.89581 A38 1.94793 -0.00243 -0.00108 -0.03806 -0.03953 1.90840 A39 1.99389 -0.00202 -0.00074 -0.01048 -0.01123 1.98265 A40 2.13840 0.00293 0.00174 0.01411 0.01585 2.15426 A41 2.15061 -0.00091 -0.00100 -0.00373 -0.00472 2.14589 A42 1.92919 -0.00073 -0.00296 0.00084 -0.00216 1.92702 A43 2.11804 -0.00072 0.00033 -0.00674 -0.00661 2.11143 A44 2.23558 0.00147 0.00265 0.00670 0.00915 2.24473 A45 1.99356 -0.00106 0.00170 -0.00815 -0.00653 1.98703 A46 2.08699 -0.00293 -0.00524 -0.00832 -0.01384 2.07315 A47 2.20193 0.00403 0.00358 0.01777 0.02108 2.22301 A48 2.10617 0.00443 0.00380 0.01922 0.02292 2.12909 A49 2.09637 -0.00337 -0.00534 -0.01083 -0.01627 2.08010 A50 2.07981 -0.00103 0.00157 -0.00722 -0.00589 2.07393 A51 2.10734 0.00021 -0.00117 0.00290 0.00158 2.10892 A52 2.08345 0.00226 0.00304 0.01439 0.01726 2.10071 A53 2.09194 -0.00244 -0.00185 -0.01638 -0.01839 2.07355 A54 2.08437 0.00095 -0.00019 0.00613 0.00580 2.09017 A55 2.09015 0.00158 0.00193 0.01165 0.01330 2.10344 A56 2.10782 -0.00249 -0.00170 -0.01627 -0.01826 2.08957 A57 2.08351 0.00160 0.00064 0.00852 0.00882 2.09233 A58 2.09694 -0.00012 -0.00128 0.00164 0.00003 2.09697 A59 2.10137 -0.00142 0.00070 -0.00808 -0.00755 2.09382 A60 2.08857 0.00043 -0.00045 0.00307 0.00252 2.09109 A61 2.10525 -0.00200 -0.00125 -0.01366 -0.01503 2.09022 A62 2.08908 0.00159 0.00171 0.01120 0.01279 2.10187 A63 2.10258 0.00094 -0.00037 0.00604 0.00555 2.10813 A64 2.11062 -0.00394 -0.00330 -0.02582 -0.02912 2.08150 A65 2.06994 0.00300 0.00368 0.01992 0.02360 2.09354 A66 2.10408 0.00057 0.00457 -0.00281 0.00174 2.10582 A67 2.13487 -0.00133 -0.00751 0.00310 -0.00443 2.13044 A68 2.04410 0.00076 0.00294 -0.00037 0.00260 2.04670 A69 2.07772 0.00167 -0.00087 0.01062 0.00972 2.08744 A70 2.10800 -0.00229 -0.00107 -0.01473 -0.01591 2.09209 A71 2.09710 0.00064 0.00196 0.00471 0.00655 2.10365 A72 2.05652 0.00220 0.00097 0.01074 0.01168 2.06820 A73 2.06926 0.00072 0.00064 0.00324 0.00386 2.07311 A74 2.15740 -0.00292 -0.00162 -0.01396 -0.01553 2.14187 A75 2.05341 0.00150 0.00114 0.00759 0.00867 2.06208 A76 2.13819 -0.00496 -0.00451 -0.03179 -0.03643 2.10176 A77 2.09109 0.00349 0.00339 0.02497 0.02824 2.11932 A78 2.07403 0.00004 -0.00246 0.00349 0.00105 2.07509 A79 2.16768 -0.00508 -0.00477 -0.03409 -0.03889 2.12879 A80 2.04147 0.00504 0.00723 0.03057 0.03775 2.07922 A81 2.07000 0.00094 -0.00315 0.00940 0.00613 2.07613 A82 2.05375 0.00010 0.00227 -0.00238 -0.00022 2.05353 A83 2.15941 -0.00104 0.00087 -0.00717 -0.00636 2.15305 A84 3.10424 0.00289 0.00387 0.11774 0.12161 3.22585 A85 3.15421 -0.00034 -0.00034 -0.01417 -0.01450 3.13971 D1 -0.00660 0.00028 0.00021 0.00793 0.00799 0.00138 D2 -3.12330 0.00034 0.00018 0.01223 0.01234 -3.11096 D3 0.00781 -0.00014 -0.00011 -0.00348 -0.00359 0.00422 D4 3.12208 0.00070 0.00071 0.02535 0.02596 -3.13514 D5 1.42444 0.00070 0.00109 -0.03295 -0.03191 1.39253 D6 -0.64826 -0.00280 -0.00288 -0.06190 -0.06470 -0.71296 D7 -2.75215 -0.00129 -0.00130 -0.05158 -0.05291 -2.80506 D8 -0.01157 -0.00057 -0.00055 -0.01601 -0.01661 -0.02818 D9 -3.00499 -0.00241 -0.00226 -0.08688 -0.08893 -3.09392 D10 0.01424 0.00048 0.00039 0.01184 0.01229 0.02654 D11 -3.12906 -0.00042 -0.00054 -0.01782 -0.01849 3.13564 D12 2.99527 0.00235 0.00223 0.08792 0.09028 3.08555 D13 -0.14803 0.00146 0.00130 0.05826 0.05950 -0.08853 D14 -1.56760 0.00167 0.00108 0.06396 0.06484 -1.50275 D15 2.58461 0.00210 0.00347 0.05276 0.05640 2.64101 D16 0.56093 -0.00039 -0.00148 0.02495 0.02369 0.58463 D17 1.75109 -0.00044 -0.00135 -0.01948 -0.02116 1.72993 D18 -0.37989 0.00000 0.00105 -0.03068 -0.02960 -0.40949 D19 -2.40357 -0.00250 -0.00391 -0.05850 -0.06231 -2.46588 D20 0.00561 0.00053 0.00055 0.01581 0.01649 0.02211 D21 -3.13448 0.00014 0.00011 0.00314 0.00320 -3.13128 D22 0.00249 -0.00025 -0.00033 -0.00918 -0.00956 -0.00708 D23 -3.14065 0.00015 0.00013 0.00391 0.00399 -3.13666 D24 -0.00987 -0.00013 -0.00002 -0.00191 -0.00190 -0.01178 D25 3.13354 0.00082 0.00097 0.02969 0.03046 -3.11919 D26 0.00337 -0.00033 -0.00026 -0.00986 -0.01003 -0.00666 D27 3.11987 -0.00032 -0.00019 -0.01390 -0.01402 3.10585 D28 0.00289 0.00022 0.00019 0.00709 0.00722 0.01012 D29 -3.10060 -0.00083 -0.00089 -0.02809 -0.02844 -3.12904 D30 1.29407 -0.00145 -0.00080 -0.05129 -0.05191 1.24215 D31 -2.88633 -0.00052 0.00053 -0.03701 -0.03630 -2.92263 D32 -0.76755 -0.00175 -0.00231 -0.04420 -0.04647 -0.81402 D33 -2.89207 -0.00075 -0.00105 -0.03196 -0.03295 -2.92502 D34 -0.78928 0.00017 0.00029 -0.01768 -0.01734 -0.80662 D35 1.32950 -0.00106 -0.00255 -0.02487 -0.02751 1.30199 D36 -0.82032 0.00065 0.00158 -0.00990 -0.00841 -0.82874 D37 1.28247 0.00158 0.00292 0.00438 0.00720 1.28966 D38 -2.88194 0.00035 0.00008 -0.00281 -0.00297 -2.88491 D39 -1.06460 0.00037 0.00032 0.03559 0.03589 -1.02871 D40 1.07513 -0.00058 -0.00064 0.00792 0.00739 1.08252 D41 3.10936 0.00092 0.00100 0.03888 0.03997 -3.13386 D42 3.11752 -0.00007 -0.00094 0.02681 0.02570 -3.13996 D43 -1.02594 -0.00102 -0.00190 -0.00086 -0.00279 -1.02873 D44 1.00829 0.00048 -0.00026 0.03011 0.02978 1.03807 D45 0.99654 0.00119 0.00229 0.03575 0.03799 1.03453 D46 3.13627 0.00024 0.00133 0.00808 0.00950 -3.13742 D47 -1.11269 0.00174 0.00297 0.03905 0.04207 -1.07062 D48 -0.00648 0.00096 0.00090 0.04692 0.04783 0.04135 D49 -3.12975 0.00110 0.00113 0.05225 0.05341 -3.07634 D50 2.09179 -0.00057 0.00023 0.03335 0.03346 2.12525 D51 -1.03148 -0.00043 0.00047 0.03868 0.03904 -0.99244 D52 -2.10605 0.00153 0.00106 0.04824 0.04939 -2.05667 D53 1.05387 0.00167 0.00130 0.05357 0.05496 1.10883 D54 1.02827 -0.00124 -0.00075 -0.02418 -0.02489 1.00337 D55 3.07320 0.00090 0.00102 0.01418 0.01509 3.08829 D56 -1.04056 -0.00219 -0.00251 -0.03960 -0.04200 -1.08255 D57 -1.10270 0.00050 0.00133 0.00638 0.00771 -1.09499 D58 0.94224 0.00264 0.00311 0.04473 0.04769 0.98993 D59 3.11166 -0.00045 -0.00042 -0.00904 -0.00939 3.10227 D60 3.10639 -0.00051 -0.00052 -0.01021 -0.01070 3.09569 D61 -1.13186 0.00163 0.00125 0.02814 0.02929 -1.10257 D62 1.03757 -0.00146 -0.00228 -0.02563 -0.02780 1.00977 D63 2.07035 0.00131 0.00156 0.04535 0.04682 2.11716 D64 -1.04411 0.00138 0.00152 0.05010 0.05162 -0.99249 D65 -2.05945 0.00013 -0.00049 0.01801 0.01754 -2.04191 D66 1.10928 0.00020 -0.00052 0.02276 0.02235 1.13162 D67 0.04150 -0.00019 0.00014 0.01561 0.01569 0.05719 D68 -3.07296 -0.00011 0.00010 0.02036 0.02049 -3.05247 D69 -0.00777 -0.00001 -0.00003 -0.00113 -0.00107 -0.00885 D70 3.09278 0.00093 0.00090 0.03604 0.03728 3.13006 D71 -3.11972 -0.00087 -0.00086 -0.03214 -0.03317 3.13030 D72 -0.01917 0.00007 0.00007 0.00504 0.00519 -0.01398 D73 3.03904 0.00092 0.00120 0.03426 0.03559 3.07463 D74 -0.05828 0.00015 0.00034 0.00366 0.00394 -0.05433 D75 -0.05952 -0.00012 0.00006 -0.00477 -0.00464 -0.06416 D76 3.12635 -0.00089 -0.00079 -0.03537 -0.03629 3.09006 D77 -3.03746 -0.00186 -0.00197 -0.06857 -0.07082 -3.10828 D78 0.07183 -0.00096 -0.00096 -0.03613 -0.03694 0.03489 D79 0.06028 -0.00116 -0.00130 -0.03836 -0.03955 0.02073 D80 -3.11362 -0.00026 -0.00030 -0.00592 -0.00566 -3.11928 D81 3.04301 0.00187 0.00201 0.06384 0.06558 3.10859 D82 -0.08862 0.00138 0.00153 0.04759 0.04906 -0.03956 D83 -0.05497 0.00098 0.00111 0.03304 0.03420 -0.02078 D84 3.09658 0.00049 0.00062 0.01678 0.01768 3.11426 D85 -0.01219 0.00031 0.00039 0.00994 0.01026 -0.00192 D86 3.08558 0.00141 0.00159 0.04852 0.05039 3.13597 D87 -3.12132 -0.00068 -0.00072 -0.02322 -0.02376 3.13811 D88 -0.02356 0.00042 0.00049 0.01535 0.01637 -0.00719 D89 3.04372 0.00193 0.00206 0.06679 0.06884 3.11256 D90 -0.04191 0.00070 0.00077 0.02396 0.02474 -0.01717 D91 -0.05359 0.00072 0.00074 0.02709 0.02823 -0.02536 D92 -3.13922 -0.00051 -0.00055 -0.01574 -0.01587 3.12810 D93 -3.03812 -0.00216 -0.00231 -0.07251 -0.07446 -3.11258 D94 0.07811 -0.00130 -0.00138 -0.04465 -0.04601 0.03210 D95 0.04708 -0.00087 -0.00094 -0.02913 -0.02996 0.01712 D96 -3.11988 -0.00001 -0.00002 -0.00128 -0.00151 -3.12139 D97 0.00193 0.00001 -0.00003 0.00025 0.00011 0.00204 D98 3.13379 0.00045 0.00040 0.01588 0.01645 -3.13295 D99 -3.11453 -0.00080 -0.00090 -0.02698 -0.02812 3.14053 D100 0.01733 -0.00035 -0.00047 -0.01135 -0.01178 0.00555 D101 -3.14066 0.00029 0.00043 0.00911 0.00950 -3.13116 D102 0.02980 -0.00046 -0.00038 -0.01507 -0.01525 0.01455 D103 -0.01647 0.00014 0.00010 0.00409 0.00411 -0.01236 D104 -3.12920 -0.00061 -0.00071 -0.02009 -0.02064 3.13335 D105 0.00924 0.00055 0.00050 0.01820 0.01886 0.02811 D106 -3.13940 -0.00022 -0.00026 -0.00775 -0.00800 3.13578 D107 -3.11462 0.00068 0.00070 0.02338 0.02427 -3.09035 D108 0.01992 -0.00009 -0.00006 -0.00257 -0.00260 0.01733 D109 -3.13903 -0.00009 -0.00009 -0.00278 -0.00273 3.14142 D110 -0.00302 0.00005 0.00009 0.00167 0.00180 -0.00123 D111 -0.02612 0.00061 0.00066 0.02091 0.02180 -0.00431 D112 3.10989 0.00075 0.00085 0.02536 0.02633 3.13622 D113 -3.12735 -0.00013 -0.00012 -0.00440 -0.00463 -3.13198 D114 0.04842 -0.00101 -0.00107 -0.03098 -0.03157 0.01685 D115 0.01986 -0.00028 -0.00031 -0.00890 -0.00919 0.01067 D116 -3.08755 -0.00116 -0.00125 -0.03548 -0.03613 -3.12368 D117 -0.01640 0.00031 0.00033 0.01009 0.01039 -0.00601 D118 3.12320 -0.00003 -0.00001 -0.00179 -0.00165 3.12154 D119 3.09198 0.00100 0.00108 0.03477 0.03630 3.12827 D120 -0.05161 0.00066 0.00074 0.02289 0.02425 -0.02736 D121 3.13137 -0.00091 -0.00089 -0.03050 -0.03139 3.09998 D122 -0.00323 -0.00014 -0.00013 -0.00482 -0.00488 -0.00811 D123 -0.00837 -0.00058 -0.00057 -0.01940 -0.01960 -0.02798 D124 3.14021 0.00018 0.00020 0.00628 0.00691 -3.13606 Item Value Threshold Converged? Maximum Force 0.046337 0.000002 NO RMS Force 0.009607 0.000001 NO Maximum Displacement 0.501030 0.000006 NO RMS Displacement 0.105964 0.000004 NO Predicted change in Energy=-1.593999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.806361 8.417352 6.862876 2 9 0 -1.740316 10.948458 2.898534 3 9 0 2.510930 9.099969 0.083677 4 8 0 1.139322 8.391763 4.628172 5 7 0 1.006809 11.381109 4.881393 6 7 0 2.231125 11.285160 5.433668 7 7 0 2.075694 13.144749 4.143411 8 7 0 -0.539829 7.288787 6.532932 9 7 0 3.596719 3.744018 11.842442 10 6 0 2.835347 12.356160 4.946742 11 6 0 0.926742 12.501105 4.134415 12 6 0 -0.032584 10.432644 5.186409 13 6 0 0.028592 9.175385 4.280496 14 6 0 -1.295344 8.354404 4.445140 15 6 0 -1.277824 7.099520 3.568199 16 6 0 -1.442846 7.967344 5.886122 17 6 0 -2.083284 7.633195 8.208988 18 6 0 -0.872562 7.090194 7.853551 19 6 0 2.882360 4.343371 11.145723 20 6 0 0.060996 6.352218 8.714938 21 6 0 -0.172844 6.179137 10.088962 22 6 0 0.743614 5.512089 10.887212 23 6 0 1.918994 5.000287 10.318908 24 6 0 2.153076 5.146055 8.946847 25 6 0 1.228084 5.816214 8.155653 26 6 0 0.205239 9.588205 2.832711 27 6 0 1.299785 9.141903 2.095286 28 6 0 1.446631 9.543624 0.774418 29 6 0 0.540167 10.381838 0.139871 30 6 0 -0.552071 10.843324 0.871733 31 6 0 -0.691182 10.443200 2.191906 32 1 0 3.869079 12.582558 5.192104 33 1 0 0.029454 12.779048 3.590321 34 1 0 0.887729 7.877371 5.427495 35 1 0 -2.136968 8.993051 4.158415 36 1 0 -2.579121 7.610731 9.176034 37 1 0 -1.082427 6.567619 10.546052 38 1 0 0.559503 5.385295 11.953530 39 1 0 3.058209 4.730684 8.505647 40 1 0 1.404046 5.923953 7.086216 41 1 0 2.030194 8.479172 2.556231 42 1 0 0.683376 10.660415 -0.904515 43 1 0 -1.290144 11.517220 0.442011 44 1 0 -0.998356 10.936385 5.082735 45 1 0 0.104850 10.124856 6.228239 46 1 0 -0.405462 6.482847 3.825855 47 1 0 -2.185952 6.503043 3.731296 48 1 0 -1.210549 7.375983 2.510958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.822754 0.000000 3 F 8.642748 5.423414 0.000000 4 O 4.534642 4.221451 4.799510 0.000000 5 N 5.220190 3.415496 5.521237 3.002977 0.000000 6 N 5.970195 4.723624 5.785823 3.195717 1.346538 7 N 7.319716 4.575516 5.747270 4.868538 2.190334 8 N 2.553369 5.295584 7.360734 2.768432 4.676191 9 N 9.361387 12.664178 12.966638 8.926703 10.653121 10 C 7.142454 5.207060 5.861521 4.323706 2.073294 11 C 6.169084 3.324352 5.521399 4.144355 1.348621 12 C 3.816514 2.901169 5.855199 2.418716 1.439777 13 C 3.908997 2.860532 4.876575 1.403091 2.486604 14 C 2.851769 3.052721 5.836604 2.441822 3.827684 15 C 3.863677 3.934040 5.522531 2.938712 5.027527 16 C 1.736586 4.230983 7.112212 2.903474 4.320194 17 C 1.717487 6.269730 9.448751 4.876767 5.887989 18 C 2.546049 6.339668 8.709658 4.018063 5.547765 19 C 8.203759 11.533102 12.047076 7.868045 9.606730 20 C 3.989567 7.628938 9.383548 4.692994 6.393775 21 C 4.727859 8.769587 10.762882 6.036367 7.454587 22 C 6.102308 9.977124 11.520098 6.901065 8.401460 23 C 6.778604 10.189860 11.041636 6.670418 8.432884 24 C 6.296058 9.241671 9.711708 5.496660 7.531118 25 C 4.971312 7.923928 8.808265 4.368576 6.460479 26 C 5.165546 2.374827 3.621018 2.351099 2.837978 27 C 6.333666 3.626439 2.348446 2.646501 3.586401 28 C 7.511707 4.079467 1.344130 4.033936 4.520734 29 C 7.762555 3.623794 2.351649 4.946133 4.868093 30 C 6.845506 2.351787 3.611411 4.793933 4.335515 31 C 5.513256 1.362090 4.062318 3.673490 3.316050 32 H 8.043751 6.276628 6.330009 5.033126 3.119714 33 H 6.146206 2.638506 5.655961 4.642974 2.139235 34 H 3.999775 4.768002 5.717160 0.983268 3.548039 35 H 2.844930 2.359714 6.182061 3.363970 4.013583 36 H 2.460280 7.158983 10.526035 5.926204 6.746746 37 H 4.467578 8.837936 11.348405 6.579133 7.721590 38 H 6.814483 10.873404 12.589689 7.939516 9.282509 39 H 7.119228 9.650195 9.503669 5.667490 7.846757 40 H 4.898413 7.257365 7.768386 3.493157 5.899118 41 H 6.476363 4.520098 2.594228 2.257040 3.856804 42 H 8.805792 4.518897 2.598360 5.997107 5.839585 43 H 7.289416 2.561376 4.518813 5.761486 5.000263 44 H 3.575375 2.306813 6.377938 3.354310 2.063735 45 H 3.434164 3.894855 6.677968 2.575648 2.050779 46 H 4.327831 4.752203 5.418354 2.583414 5.205923 47 H 3.722403 4.544645 6.489211 3.927989 5.942388 48 H 4.750817 3.632278 4.765839 3.322092 5.155256 6 7 8 9 10 6 N 0.000000 7 N 2.268699 0.000000 8 N 4.985736 6.844200 0.000000 9 N 9.990298 12.245912 7.607057 0.000000 10 C 1.322582 1.358045 6.291747 11.058904 0.000000 11 C 2.206353 1.316985 5.922160 11.967833 2.079340 12 C 2.431523 3.590014 3.457493 10.110012 3.461558 13 C 3.260691 4.468251 2.992628 9.970672 4.294076 14 C 4.690682 5.865351 2.462766 9.995400 5.773064 15 C 5.771679 6.936984 3.061062 10.172692 6.815484 16 C 4.970984 6.497899 1.301631 8.871947 6.200571 17 C 6.297093 8.012693 2.304351 7.783965 7.559205 18 C 5.752082 7.688628 1.376294 6.861678 7.066012 19 C 9.013330 11.275963 6.454819 1.164023 10.130862 20 C 6.309525 8.431865 2.449347 5.393082 7.612072 21 C 7.315894 9.430020 3.743174 4.818101 8.581798 22 C 8.079739 10.271845 4.874796 3.489806 9.300852 23 C 7.966343 10.222211 5.061290 2.591164 9.154711 24 C 7.073693 9.330493 4.203573 3.526228 8.273569 25 C 6.190692 8.397855 2.815530 4.847354 7.459980 26 C 3.707945 4.226766 4.419738 11.261968 4.364422 27 C 4.075014 4.562853 5.148876 11.376297 4.562916 28 C 5.035572 4.971311 6.495444 12.679096 5.219883 29 C 5.630241 5.100966 7.183634 13.796860 5.680828 30 C 5.362150 4.785978 6.684614 13.710181 5.510805 31 C 4.444974 4.331552 5.368215 12.505918 4.866718 32 H 2.103447 2.152219 7.018568 11.064401 1.086306 33 H 3.236818 2.150987 6.255079 12.745770 3.145115 34 H 3.663028 5.550262 1.899038 8.097826 4.907534 35 H 5.095122 5.914672 3.330721 10.930315 6.054410 36 H 7.116545 8.810220 3.353856 7.759007 8.349999 37 H 7.705277 9.707018 4.113348 5.616739 8.955917 38 H 8.950493 11.113322 5.849333 3.454100 10.142362 39 H 7.285758 9.528427 4.835429 3.521038 8.418037 40 H 5.670760 7.826309 2.438759 5.672885 6.928150 41 H 4.024126 4.928369 4.882232 10.540845 4.625349 42 H 6.554266 5.795862 8.257102 14.792196 6.460940 43 H 6.113086 5.260996 7.452646 14.638098 6.165720 44 H 3.267162 3.899871 3.951999 10.887539 4.090420 45 H 2.549254 4.165392 2.924336 9.188445 3.751875 46 H 5.709541 7.116032 2.827695 9.369328 6.801105 47 H 6.728840 7.902135 3.343095 10.336450 7.807031 48 H 5.972354 6.836882 4.078449 11.107547 6.863270 11 12 13 14 15 11 C 0.000000 12 C 2.511081 0.000000 13 C 3.447959 1.550844 0.000000 14 C 4.714801 2.542267 1.566501 0.000000 15 C 5.861555 3.908828 2.554076 1.531034 0.000000 16 C 5.407256 2.925088 2.490488 1.499334 2.480548 17 C 7.025592 4.601985 4.719260 3.912485 4.740305 18 C 6.807894 4.357887 4.234008 3.659813 4.304482 19 C 10.933046 9.004975 8.867000 8.856603 9.073167 20 C 7.716185 5.395290 5.256957 4.907095 5.370272 21 C 8.754028 6.492074 6.538835 6.151790 6.677457 22 C 9.720090 7.570569 7.588129 7.330512 7.757197 23 C 9.772143 7.724099 7.580731 7.488873 7.758769 24 C 8.874692 6.845877 6.521025 6.515402 6.672103 25 C 7.806979 5.631796 5.266845 5.155386 5.382488 26 C 3.271084 2.511878 1.515819 2.524666 2.988974 27 C 3.947334 3.605033 2.528280 3.588407 3.603453 28 C 4.506280 4.737520 3.799871 4.733589 4.604510 29 C 4.538405 5.079190 4.343042 5.100484 5.082533 30 C 3.947179 4.365197 3.839122 4.417739 4.670515 31 C 3.259753 3.066090 2.547084 3.131316 3.663130 32 H 3.127729 4.454789 5.214326 6.716138 7.693594 33 H 1.085550 2.838478 3.669159 4.697156 5.828078 34 H 4.801301 2.726631 1.933536 2.440981 2.958319 35 H 4.657611 2.749114 2.176648 1.094720 2.161467 36 H 7.850144 5.510459 5.763211 4.958074 5.779492 37 H 8.963934 6.690768 6.876918 6.360744 7.000824 38 H 10.578666 8.462874 8.574503 8.284442 8.753749 39 H 9.166802 7.285787 6.840018 6.969396 6.985052 40 H 7.224948 5.099164 4.509518 4.491000 4.577207 41 H 4.459172 3.871556 2.732072 3.826584 3.724312 42 H 5.370120 6.137087 5.433084 6.152384 6.044126 43 H 4.417744 5.026636 4.685853 5.101810 5.411956 44 H 2.655873 1.094175 2.190737 2.676071 4.134423 45 H 3.272027 1.095004 2.168182 2.876541 4.259138 46 H 6.171661 4.194167 2.764934 2.162898 1.098948 47 H 6.769647 4.711275 3.513864 2.174924 1.098673 48 H 5.785369 4.229517 2.811509 2.169230 1.094860 16 17 18 19 20 16 C 0.000000 17 C 2.432595 0.000000 18 C 2.228316 1.373693 0.000000 19 C 7.713883 6.641158 5.699375 0.000000 20 C 3.587808 2.548494 1.469056 4.231345 0.000000 21 C 4.740723 3.049323 2.513304 3.717668 1.404486 22 C 5.984963 4.434335 3.782267 2.450911 2.427048 23 C 6.305155 5.234710 4.270654 1.429418 2.802248 24 C 5.500760 4.967600 3.758918 2.451777 2.425987 25 C 4.112420 3.777489 2.475279 3.721077 1.400784 26 C 3.829712 6.161473 5.710565 10.187317 6.715133 27 C 4.824112 7.148336 6.487389 10.365369 7.289495 28 C 6.079741 8.448838 7.842965 11.690506 8.669309 29 C 6.540759 8.918979 8.504798 12.770190 9.486792 30 C 5.848832 8.153824 7.933125 12.633272 9.058794 31 C 4.510221 6.785230 6.582535 11.408284 7.736397 32 H 7.070956 8.308334 7.728682 10.212903 8.107342 33 H 5.530901 7.230183 7.166018 11.678348 8.219905 34 H 2.376976 4.077161 3.099035 7.011836 3.717104 35 H 2.125759 4.273082 4.344377 9.779348 5.706745 36 H 3.498831 1.086986 2.220870 6.662064 2.960858 37 H 4.878943 2.756635 2.750762 4.585458 2.169515 38 H 6.891286 5.104799 4.665546 2.670922 3.416421 39 H 6.131670 5.911643 4.630711 2.674124 3.414157 40 H 3.704115 4.042721 2.670555 4.600354 2.154050 41 H 4.838611 7.042020 6.198133 9.571333 6.806713 42 H 7.608299 9.993719 9.584944 13.782192 10.558494 43 H 6.501021 8.720128 8.643139 13.544126 9.846021 44 H 3.107766 4.675638 4.741986 9.761538 5.943880 45 H 2.677175 3.862599 3.578568 8.082189 4.518671 46 H 2.743100 4.832209 4.099925 8.304674 4.913022 47 H 2.709181 4.619254 4.366088 9.237191 5.468840 48 H 3.434444 5.770214 5.360897 10.025359 6.415161 21 22 23 24 25 21 C 0.000000 22 C 1.386381 0.000000 23 C 2.412125 1.402294 0.000000 24 C 2.789551 2.426022 1.399498 0.000000 25 C 2.414954 2.790810 2.413041 1.389500 0.000000 26 C 8.026075 9.043206 8.945898 7.804449 6.603623 27 C 8.651329 9.528004 9.228454 7.977393 6.913277 28 C 10.035099 10.909451 10.581225 9.307324 8.271879 29 C 10.823840 11.800898 11.596338 10.371969 9.250455 30 C 10.337106 11.419750 11.379647 10.246178 9.027528 31 C 8.989683 10.098656 10.123561 9.043162 7.788379 32 H 9.017769 9.601788 9.358300 8.505547 7.844800 33 H 9.264561 10.322952 10.457216 9.563719 8.411898 34 H 5.073273 5.951793 5.767759 4.631094 3.436140 35 H 6.851809 8.105033 8.387172 7.492191 6.115045 36 H 2.945007 4.286373 5.324811 5.340491 4.330852 37 H 1.089583 2.136577 3.393619 3.879019 3.408384 38 H 2.154793 1.089498 2.160656 3.411283 3.880279 39 H 3.878739 3.411715 2.158337 1.089246 2.156439 40 H 3.401204 3.879868 3.401269 2.151307 1.089158 41 H 8.178361 8.936673 8.507301 7.208658 6.252060 42 H 11.902585 12.866769 12.630481 11.384969 10.288325 43 H 11.081839 12.218838 12.260590 11.170485 9.916814 44 H 6.955228 8.133229 8.435977 7.641388 6.373069 45 H 5.527296 6.587236 6.803374 6.031129 4.851904 46 H 6.274780 7.219801 7.054135 5.878579 4.675471 47 H 6.676634 7.795607 7.906041 6.918855 5.630481 48 H 7.741798 8.800824 8.740827 7.596527 6.343690 26 27 28 29 30 26 C 0.000000 27 C 1.393202 0.000000 28 C 2.404082 1.388393 0.000000 29 C 2.827263 2.436823 1.388139 0.000000 30 C 2.448321 2.796656 2.386105 1.393404 0.000000 31 C 1.394711 2.380475 2.718226 2.393917 1.386474 32 H 5.287402 5.294305 5.883819 6.438159 6.421613 33 H 3.284258 4.132516 4.517263 4.232381 3.387612 34 H 3.182083 3.587820 4.973921 5.861069 5.623599 35 H 2.756380 4.011225 4.959510 5.024388 4.091172 36 H 7.204222 8.217506 9.514721 9.952952 9.138928 37 H 8.383177 9.149718 10.523192 11.201326 10.590344 38 H 10.048846 10.575684 11.960403 12.826861 12.402899 39 H 7.994820 7.977696 9.248431 10.404916 10.424736 40 H 5.740748 5.939314 7.276168 8.298840 8.163724 41 H 2.153336 1.088660 2.156029 3.417472 3.885207 42 H 3.917283 3.418281 2.156061 1.090347 2.171369 43 H 3.416535 3.883707 3.390503 2.174953 1.087910 44 H 2.885973 4.174503 5.145808 5.206389 4.235607 45 H 3.439141 4.413091 5.646448 6.109318 5.444254 46 H 3.317007 3.601849 4.702113 5.448194 5.268974 47 H 4.005430 4.668027 5.584257 5.947698 5.448368 48 H 2.646111 3.097262 3.843805 4.209777 3.891414 31 32 33 34 35 31 C 0.000000 32 H 5.862937 0.000000 33 H 2.816214 4.164978 0.000000 34 H 4.421026 5.575181 5.304553 0.000000 35 H 2.839082 7.072883 4.398851 3.464693 0.000000 36 H 7.769507 9.064770 8.044648 5.112895 5.223295 37 H 9.217644 9.453130 9.391503 5.638847 6.913515 38 H 11.065076 10.414930 11.175500 6.993376 9.002815 39 H 9.303445 8.560899 9.905046 4.907916 8.003503 40 H 6.983397 7.348542 7.816848 2.614150 5.525410 41 H 3.375800 5.212207 4.853992 3.148261 4.494029 42 H 3.394764 7.142276 5.011963 6.919642 6.030564 43 H 2.138786 7.093371 3.639423 6.545737 4.571673 44 H 2.948640 5.139434 2.584395 3.610228 2.434615 45 H 4.126378 4.613382 3.742864 2.511032 3.254367 46 H 4.293695 7.572636 6.315597 2.486421 3.067544 47 H 4.486524 8.703900 6.657037 3.770064 2.526850 48 H 3.127196 7.752392 5.647631 3.627720 2.487423 36 37 38 39 40 36 H 0.000000 37 H 2.281474 0.000000 38 H 4.745314 2.464715 0.000000 39 H 6.365814 4.968144 4.308126 0.000000 40 H 4.803975 4.308982 4.969321 2.484941 0.000000 41 H 8.113062 8.785198 10.002212 7.106583 5.238508 42 H 11.025514 12.287577 13.898618 11.373332 9.316932 43 H 9.654288 11.253148 13.173335 11.401204 9.093335 44 H 5.505806 6.995786 8.969356 8.165952 5.908464 45 H 4.713176 5.719010 7.446416 6.557897 4.480137 46 H 5.883990 6.754741 8.258019 6.080094 3.770495 47 H 5.570164 6.903828 8.740253 7.310055 4.947617 48 H 6.808182 8.076671 9.811121 7.820243 5.466030 41 42 43 44 45 41 H 0.000000 42 H 4.306798 0.000000 43 H 4.972354 2.538116 0.000000 44 H 4.646852 6.225074 4.686024 0.000000 45 H 4.460815 7.176190 6.112701 1.785448 0.000000 46 H 3.395538 6.404221 6.130087 4.665326 4.392732 47 H 4.802266 6.856204 6.063319 4.784485 4.959842 48 H 3.423666 5.102930 4.629979 4.397218 4.806741 46 47 48 46 H 0.000000 47 H 1.783114 0.000000 48 H 1.781800 1.789599 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2349248 0.0699606 0.0662112 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.6723537216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3129.6177488515 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.078555 0.004771 -0.029425 Rot= 0.999998 -0.000870 -0.000724 0.001404 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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 11 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RAPFD) = -1794.23934104 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000288236 -0.000384854 0.001036025 2 9 -0.000257546 -0.000899638 -0.001207043 3 9 -0.001055936 0.000157832 0.000324969 4 8 -0.001778873 -0.004870176 0.003988126 5 7 -0.004043654 0.004194689 0.006058057 6 7 0.001927285 -0.000400159 -0.002588887 7 7 0.000387679 -0.000763583 -0.000186921 8 7 0.000507825 0.000983670 0.000162418 9 7 0.000637722 0.004060519 -0.002369403 10 6 0.003896777 0.000733311 0.001975394 11 6 -0.001882235 -0.000730218 -0.004530924 12 6 -0.000389718 -0.000512934 0.001235358 13 6 0.001648183 -0.000864676 0.000774891 14 6 0.000660652 -0.000618574 -0.000047128 15 6 0.001084056 -0.003868152 0.001633441 16 6 -0.002915782 0.000445239 -0.000079022 17 6 -0.000009275 -0.000795549 0.003388702 18 6 -0.001158785 -0.000469448 0.000739349 19 6 -0.002843264 -0.007537861 0.003586256 20 6 -0.000879491 0.000843664 0.000670825 21 6 -0.001898291 0.000180733 0.000172454 22 6 -0.001551367 0.000661970 0.001730071 23 6 0.002857726 0.002441438 -0.000094563 24 6 -0.000004355 0.000418913 -0.003030650 25 6 0.003031945 -0.002145140 -0.001783018 26 6 -0.000378260 0.001166728 -0.001543283 27 6 0.001020979 -0.002390129 0.000130308 28 6 0.002571247 -0.000844310 -0.001536186 29 6 -0.002219662 0.001018666 -0.002263419 30 6 0.000181431 0.000210463 0.000640658 31 6 -0.000579625 0.001053336 -0.000827000 32 1 -0.003521715 -0.000697696 -0.000620727 33 1 0.002472937 -0.000486109 0.002693884 34 1 0.002630079 0.004950050 -0.004965850 35 1 0.000679509 0.000476812 -0.000014558 36 1 0.001690525 0.000072311 -0.004187488 37 1 0.002478645 -0.000210491 -0.001154017 38 1 0.000790915 0.000470644 -0.002833950 39 1 -0.001992835 0.001485840 0.001303005 40 1 -0.000452760 0.000025325 0.003503459 41 1 -0.002702831 0.002962862 -0.001238807 42 1 0.000433549 -0.000760646 0.004120505 43 1 0.001487571 -0.001511450 0.000385691 44 1 0.002322375 -0.000631371 0.000622874 45 1 -0.001245201 0.000403370 -0.001779526 46 1 -0.003600558 0.002174705 -0.001953516 47 1 0.002817044 0.001925609 -0.001447034 48 1 -0.000566401 -0.001125534 0.001406198 ------------------------------------------------------------------- Cartesian Forces: Max 0.007537861 RMS 0.002109217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007818092 RMS 0.001323837 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= -2.95D-02 DEPred=-1.59D-02 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 8.4853D-01 1.7316D+00 Trust test= 1.85D+00 RLast= 5.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00399 0.00437 0.00602 Eigenvalues --- 0.00975 0.01167 0.01191 0.01440 0.01453 Eigenvalues --- 0.01493 0.01524 0.01626 0.01759 0.01806 Eigenvalues --- 0.02044 0.02095 0.02125 0.02149 0.02155 Eigenvalues --- 0.02174 0.02176 0.02183 0.02198 0.02213 Eigenvalues --- 0.02214 0.02217 0.02241 0.02260 0.02271 Eigenvalues --- 0.02281 0.02319 0.02332 0.02357 0.02388 Eigenvalues --- 0.02474 0.02535 0.02550 0.04211 0.04232 Eigenvalues --- 0.04660 0.05063 0.05401 0.05632 0.05773 Eigenvalues --- 0.05778 0.05957 0.07157 0.09457 0.12812 Eigenvalues --- 0.15880 0.15991 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16032 0.16252 Eigenvalues --- 0.16442 0.17328 0.17520 0.21999 0.22062 Eigenvalues --- 0.22385 0.22966 0.23137 0.23441 0.23686 Eigenvalues --- 0.23962 0.23990 0.24586 0.24904 0.24961 Eigenvalues --- 0.24986 0.24993 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25146 0.26086 0.27850 0.29629 Eigenvalues --- 0.29867 0.31117 0.31925 0.34846 0.35786 Eigenvalues --- 0.37668 0.38893 0.41550 0.42060 0.42464 Eigenvalues --- 0.42748 0.42885 0.43983 0.45734 0.45876 Eigenvalues --- 0.45959 0.46643 0.46690 0.47096 0.47343 Eigenvalues --- 0.47740 0.47819 0.48506 0.49024 0.49718 Eigenvalues --- 0.49883 0.50519 0.50599 0.51697 0.52489 Eigenvalues --- 0.52792 0.54467 0.54994 0.57998 0.59542 Eigenvalues --- 0.60885 0.61994 0.62251 0.63150 0.63729 Eigenvalues --- 0.64981 0.66248 0.67733 0.69126 0.75110 Eigenvalues --- 0.78784 1.27376 1.38370 RFO step: Lambda=-4.57321479D-03 EMin= 2.29678737D-03 Quartic linear search produced a step of -0.08473. Iteration 1 RMS(Cart)= 0.09915303 RMS(Int)= 0.01101319 Iteration 2 RMS(Cart)= 0.02307201 RMS(Int)= 0.00203306 Iteration 3 RMS(Cart)= 0.00199336 RMS(Int)= 0.00006117 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00006117 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28167 0.00016 -0.00065 0.00168 0.00104 3.28271 R2 3.24558 -0.00074 -0.00172 0.00033 -0.00139 3.24419 R3 2.57398 -0.00076 -0.00012 -0.00113 -0.00125 2.57273 R4 2.54004 -0.00106 0.00160 -0.00415 -0.00255 2.53749 R5 2.65146 0.00039 0.00131 -0.00105 0.00026 2.65172 R6 1.85811 -0.00730 -0.00774 0.00393 -0.00382 1.85429 R7 2.54459 0.00122 0.00119 0.00033 0.00156 2.54615 R8 2.54852 -0.00022 -0.00057 0.00045 -0.00004 2.54849 R9 2.72078 0.00008 0.00134 -0.00177 -0.00043 2.72036 R10 2.49932 -0.00087 -0.00008 -0.00117 -0.00130 2.49801 R11 2.56633 -0.00001 -0.00003 0.00006 -0.00003 2.56630 R12 2.48874 0.00058 0.00069 -0.00009 0.00061 2.48935 R13 2.45973 0.00094 0.00023 0.00119 0.00141 2.46114 R14 2.60082 0.00048 0.00100 -0.00053 0.00047 2.60128 R15 2.19968 -0.00312 -0.00034 -0.00167 -0.00201 2.19767 R16 2.05282 -0.00364 -0.00838 0.00645 -0.00194 2.05089 R17 2.05139 -0.00352 -0.00898 0.00757 -0.00141 2.04998 R18 2.93067 0.00258 -0.00068 0.00927 0.00859 2.93926 R19 2.06769 -0.00240 -0.00905 0.00905 0.00000 2.06769 R20 2.06926 -0.00196 -0.00830 0.00857 0.00027 2.06952 R21 2.96026 0.00107 -0.00019 0.00394 0.00375 2.96401 R22 2.86448 0.00275 0.00028 0.00780 0.00808 2.87256 R23 2.89323 0.00094 -0.00016 0.00312 0.00296 2.89619 R24 2.83333 0.00079 0.00132 0.00042 0.00174 2.83507 R25 2.06872 -0.00024 -0.00941 0.01239 0.00297 2.07169 R26 2.07671 -0.00454 -0.00706 0.00192 -0.00514 2.07157 R27 2.07619 -0.00359 -0.00627 0.00212 -0.00415 2.07204 R28 2.06898 -0.00168 -0.00873 0.00960 0.00088 2.06986 R29 2.59590 -0.00171 -0.00032 -0.00279 -0.00311 2.59279 R30 2.05411 -0.00450 -0.00685 0.00218 -0.00468 2.04943 R31 2.77611 -0.00042 -0.00026 -0.00069 -0.00095 2.77516 R32 2.70121 0.00082 0.00141 -0.00016 0.00125 2.70246 R33 2.65409 -0.00170 -0.00024 -0.00310 -0.00334 2.65076 R34 2.64710 0.00106 -0.00016 0.00232 0.00216 2.64926 R35 2.61988 -0.00125 0.00021 -0.00271 -0.00250 2.61738 R36 2.05901 -0.00263 -0.00811 0.00732 -0.00078 2.05823 R37 2.64995 -0.00001 -0.00047 0.00070 0.00022 2.65017 R38 2.05885 -0.00296 -0.00834 0.00721 -0.00112 2.05773 R39 2.64467 0.00066 -0.00011 0.00155 0.00143 2.64610 R40 2.62578 -0.00209 0.00012 -0.00410 -0.00397 2.62180 R41 2.05838 -0.00275 -0.00853 0.00782 -0.00071 2.05766 R42 2.05821 -0.00351 -0.00820 0.00622 -0.00198 2.05623 R43 2.63277 0.00012 0.00049 -0.00033 0.00017 2.63294 R44 2.63562 0.00036 -0.00084 0.00197 0.00114 2.63676 R45 2.62368 -0.00051 -0.00038 -0.00034 -0.00072 2.62296 R46 2.05727 -0.00414 -0.00632 0.00164 -0.00468 2.05258 R47 2.62320 -0.00068 -0.00095 0.00010 -0.00086 2.62234 R48 2.63315 -0.00146 -0.00011 -0.00274 -0.00285 2.63030 R49 2.06046 -0.00408 -0.00622 0.00146 -0.00475 2.05570 R50 2.62006 -0.00143 -0.00007 -0.00264 -0.00270 2.61736 R51 2.05585 -0.00210 -0.00949 0.00992 0.00043 2.05629 A1 1.56275 -0.00017 0.00001 -0.00079 -0.00079 1.56197 A2 1.86612 0.00041 0.00297 -0.00150 0.00147 1.86759 A3 1.91806 -0.00066 0.00002 -0.00121 -0.00156 1.91650 A4 2.12064 -0.00036 -0.00010 -0.00004 -0.00067 2.11997 A5 2.24153 0.00113 -0.00062 0.00614 0.00499 2.24653 A6 1.77898 0.00086 0.00001 0.00290 0.00289 1.78187 A7 1.78058 0.00062 0.00032 0.00197 0.00222 1.78280 A8 1.96527 -0.00032 -0.00169 0.00193 0.00022 1.96549 A9 2.01801 -0.00063 -0.00015 -0.00232 -0.00260 2.01541 A10 2.11806 0.00025 -0.00079 0.00210 0.00133 2.11939 A11 2.14705 0.00038 0.00094 0.00037 0.00133 2.14838 A12 1.92868 -0.00017 -0.00018 -0.00035 -0.00050 1.92818 A13 2.14043 -0.00009 -0.00068 0.00055 -0.00021 2.14022 A14 2.21355 0.00028 0.00090 0.00032 0.00114 2.21469 A15 1.96256 0.00143 0.00271 0.00351 0.00623 1.96879 A16 1.89003 -0.00058 -0.00234 0.00432 0.00191 1.89194 A17 1.87142 -0.00025 0.00106 -0.00339 -0.00226 1.86916 A18 1.93125 0.00039 -0.00064 0.00692 0.00623 1.93748 A19 1.89964 -0.00087 0.00084 -0.00802 -0.00711 1.89254 A20 1.90746 -0.00017 -0.00180 -0.00385 -0.00565 1.90181 A21 1.91692 -0.00105 0.00065 -0.00594 -0.00528 1.91164 A22 1.92869 0.00170 -0.00012 0.00667 0.00653 1.93522 A23 1.87184 -0.00067 -0.00071 -0.00219 -0.00288 1.86897 A24 1.90725 -0.00107 -0.00251 -0.00202 -0.00449 1.90276 A25 1.91956 0.00278 0.00153 0.01522 0.01674 1.93630 A26 1.91942 -0.00165 0.00124 -0.01161 -0.01037 1.90905 A27 1.93873 0.00002 0.00092 0.00367 0.00453 1.94326 A28 1.89595 0.00113 0.00130 0.00918 0.01045 1.90639 A29 1.89282 -0.00073 -0.00185 -0.00806 -0.00989 1.88293 A30 1.91773 -0.00013 0.00075 0.00417 0.00486 1.92259 A31 1.91446 0.00028 0.00080 -0.00273 -0.00192 1.91254 A32 1.90360 -0.00058 -0.00205 -0.00649 -0.00850 1.89510 A33 1.91211 0.00116 0.00191 0.00510 0.00699 1.91910 A34 1.92890 0.00046 0.00018 0.00206 0.00224 1.93114 A35 1.92499 0.00059 0.00068 0.00103 0.00172 1.92671 A36 1.89303 -0.00043 -0.00380 0.00546 0.00163 1.89466 A37 1.89581 -0.00082 -0.00249 -0.00067 -0.00317 1.89264 A38 1.90840 -0.00100 0.00335 -0.01299 -0.00960 1.89880 A39 1.98265 -0.00031 0.00095 -0.00177 -0.00083 1.98182 A40 2.15426 0.00031 -0.00134 0.00258 0.00123 2.15549 A41 2.14589 -0.00000 0.00040 -0.00099 -0.00059 2.14529 A42 1.92702 0.00087 0.00018 0.00217 0.00235 1.92937 A43 2.11143 -0.00078 0.00056 -0.00398 -0.00341 2.10801 A44 2.24473 -0.00009 -0.00078 0.00179 0.00103 2.24576 A45 1.98703 -0.00006 0.00055 -0.00148 -0.00093 1.98610 A46 2.07315 0.00261 0.00117 0.00785 0.00905 2.08219 A47 2.22301 -0.00255 -0.00179 -0.00636 -0.00812 2.21489 A48 2.12909 -0.00274 -0.00194 -0.00690 -0.00884 2.12025 A49 2.08010 0.00299 0.00138 0.00881 0.01019 2.09030 A50 2.07393 -0.00025 0.00050 -0.00179 -0.00130 2.07263 A51 2.10892 0.00037 -0.00013 0.00134 0.00120 2.11012 A52 2.10071 -0.00041 -0.00146 0.00022 -0.00122 2.09949 A53 2.07355 0.00004 0.00156 -0.00156 0.00002 2.07357 A54 2.09017 0.00037 -0.00049 0.00204 0.00154 2.09171 A55 2.10344 0.00002 -0.00113 0.00198 0.00089 2.10433 A56 2.08957 -0.00039 0.00155 -0.00400 -0.00242 2.08714 A57 2.09233 -0.00023 -0.00075 0.00016 -0.00058 2.09176 A58 2.09697 0.00106 -0.00000 0.00371 0.00372 2.10069 A59 2.09382 -0.00083 0.00064 -0.00370 -0.00308 2.09074 A60 2.09109 0.00033 -0.00021 0.00183 0.00161 2.09270 A61 2.09022 -0.00027 0.00127 -0.00316 -0.00187 2.08835 A62 2.10187 -0.00006 -0.00108 0.00132 0.00025 2.10212 A63 2.10813 0.00002 -0.00047 0.00076 0.00028 2.10841 A64 2.08150 -0.00009 0.00247 -0.00399 -0.00151 2.07999 A65 2.09354 0.00007 -0.00200 0.00322 0.00123 2.09477 A66 2.10582 -0.00146 -0.00015 -0.00486 -0.00510 2.10071 A67 2.13044 0.00208 0.00038 0.00681 0.00709 2.13752 A68 2.04670 -0.00061 -0.00022 -0.00147 -0.00175 2.04495 A69 2.08744 0.00121 -0.00082 0.00624 0.00541 2.09285 A70 2.09209 -0.00103 0.00135 -0.00677 -0.00544 2.08665 A71 2.10365 -0.00019 -0.00055 0.00058 0.00001 2.10366 A72 2.06820 0.00096 -0.00099 0.00496 0.00398 2.07218 A73 2.07311 0.00059 -0.00033 0.00270 0.00238 2.07549 A74 2.14187 -0.00154 0.00132 -0.00766 -0.00636 2.13551 A75 2.06208 0.00075 -0.00073 0.00338 0.00264 2.06472 A76 2.10176 -0.00105 0.00309 -0.00924 -0.00614 2.09562 A77 2.11932 0.00030 -0.00239 0.00589 0.00351 2.12284 A78 2.07509 0.00093 -0.00009 0.00319 0.00310 2.07818 A79 2.12879 -0.00089 0.00329 -0.00850 -0.00522 2.12358 A80 2.07922 -0.00004 -0.00320 0.00540 0.00219 2.08141 A81 2.07613 0.00115 -0.00052 0.00503 0.00445 2.08058 A82 2.05353 -0.00039 0.00002 -0.00109 -0.00114 2.05240 A83 2.15305 -0.00074 0.00054 -0.00343 -0.00291 2.15014 A84 3.22585 -0.00782 -0.01030 -0.36111 -0.37141 2.85444 A85 3.13971 0.00062 0.00123 0.02830 0.02953 3.16923 D1 0.00138 -0.00012 -0.00068 -0.00471 -0.00537 -0.00398 D2 -3.11096 0.00000 -0.00105 0.00206 0.00103 -3.10994 D3 0.00422 0.00001 0.00030 0.00111 0.00141 0.00563 D4 -3.13514 0.00021 -0.00220 0.00967 0.00746 -3.12768 D5 1.39253 -0.00207 0.00270 -0.05429 -0.05158 1.34095 D6 -0.71296 -0.00115 0.00548 -0.05221 -0.04673 -0.75969 D7 -2.80506 0.00028 0.00448 -0.04062 -0.03614 -2.84120 D8 -0.02818 0.00080 0.00141 0.03046 0.03187 0.00369 D9 -3.09392 -0.00063 0.00753 -0.03260 -0.02488 -3.11881 D10 0.02654 -0.00065 -0.00104 -0.02594 -0.02694 -0.00040 D11 3.13564 -0.00004 0.00157 -0.00953 -0.00795 3.12769 D12 3.08555 0.00081 -0.00765 0.04233 0.03476 3.12031 D13 -0.08853 0.00142 -0.00504 0.05874 0.05375 -0.03478 D14 -1.50275 0.00152 -0.00549 0.06110 0.05565 -1.44710 D15 2.64101 0.00050 -0.00478 0.04700 0.04223 2.68323 D16 0.58463 0.00114 -0.00201 0.05108 0.04908 0.63370 D17 1.72993 -0.00009 0.00179 -0.01421 -0.01241 1.71752 D18 -0.40949 -0.00112 0.00251 -0.02831 -0.02583 -0.43533 D19 -2.46588 -0.00048 0.00528 -0.02423 -0.01898 -2.48486 D20 0.02211 -0.00076 -0.00140 -0.02672 -0.02808 -0.00598 D21 -3.13128 -0.00036 -0.00027 -0.01247 -0.01274 3.13917 D22 -0.00708 0.00040 0.00081 0.01209 0.01286 0.00579 D23 -3.13666 0.00000 -0.00034 -0.00243 -0.00276 -3.13942 D24 -0.01178 0.00015 0.00016 0.00861 0.00878 -0.00300 D25 -3.11919 -0.00048 -0.00258 -0.00866 -0.01118 -3.13037 D26 -0.00666 0.00019 0.00085 0.00698 0.00782 0.00116 D27 3.10585 0.00008 0.00119 0.00031 0.00150 3.10735 D28 0.01012 -0.00018 -0.00061 -0.00616 -0.00676 0.00336 D29 -3.12904 -0.00026 0.00241 -0.01161 -0.00927 -3.13831 D30 1.24215 -0.00075 0.00440 -0.05547 -0.05111 1.19104 D31 -2.92263 0.00001 0.00308 -0.05225 -0.04920 -2.97183 D32 -0.81402 -0.00096 0.00394 -0.05836 -0.05444 -0.86846 D33 -2.92502 -0.00022 0.00279 -0.04256 -0.03977 -2.96478 D34 -0.80662 0.00054 0.00147 -0.03935 -0.03786 -0.84447 D35 1.30199 -0.00044 0.00233 -0.04545 -0.04310 1.25890 D36 -0.82874 -0.00075 0.00071 -0.04814 -0.04743 -0.87616 D37 1.28966 0.00001 -0.00061 -0.04492 -0.04552 1.24415 D38 -2.88491 -0.00096 0.00025 -0.05103 -0.05075 -2.93567 D39 -1.02871 0.00014 -0.00304 0.04526 0.04221 -0.98651 D40 1.08252 0.00072 -0.00063 0.05871 0.05810 1.14063 D41 -3.13386 0.00025 -0.00339 0.05157 0.04817 -3.08569 D42 -3.13996 0.00106 -0.00218 0.04971 0.04755 -3.09241 D43 -1.02873 0.00164 0.00024 0.06317 0.06344 -0.96528 D44 1.03807 0.00117 -0.00252 0.05602 0.05351 1.09159 D45 1.03453 -0.00067 -0.00322 0.03946 0.03621 1.07075 D46 -3.13742 -0.00008 -0.00080 0.05292 0.05211 -3.08531 D47 -1.07062 -0.00055 -0.00356 0.04577 0.04218 -1.02844 D48 0.04135 0.00000 -0.00405 -0.04478 -0.04881 -0.00746 D49 -3.07634 -0.00051 -0.00453 -0.06947 -0.07400 3.13285 D50 2.12525 -0.00010 -0.00284 -0.04467 -0.04746 2.07779 D51 -0.99244 -0.00062 -0.00331 -0.06936 -0.07265 -1.06509 D52 -2.05667 -0.00071 -0.00418 -0.04488 -0.04909 -2.10576 D53 1.10883 -0.00122 -0.00466 -0.06957 -0.07428 1.03455 D54 1.00337 0.00051 0.00211 0.00239 0.00450 1.00787 D55 3.08829 0.00100 -0.00128 0.01363 0.01237 3.10067 D56 -1.08255 0.00043 0.00356 -0.00061 0.00294 -1.07961 D57 -1.09499 -0.00082 -0.00065 -0.01419 -0.01485 -1.10984 D58 0.98993 -0.00033 -0.00404 -0.00295 -0.00697 0.98295 D59 3.10227 -0.00090 0.00080 -0.01719 -0.01641 3.08586 D60 3.09569 -0.00020 0.00091 -0.00709 -0.00619 3.08950 D61 -1.10257 0.00029 -0.00248 0.00415 0.00168 -1.10089 D62 1.00977 -0.00028 0.00236 -0.01009 -0.00775 1.00202 D63 2.11716 -0.00018 -0.00397 0.01372 0.00973 2.12690 D64 -0.99249 -0.00004 -0.00437 0.02111 0.01672 -0.97577 D65 -2.04191 0.00048 -0.00149 0.02664 0.02517 -2.01674 D66 1.13162 0.00061 -0.00189 0.03403 0.03215 1.16378 D67 0.05719 0.00039 -0.00133 0.02182 0.02049 0.07768 D68 -3.05247 0.00052 -0.00174 0.02921 0.02748 -3.02499 D69 -0.00885 0.00009 0.00009 0.00249 0.00257 -0.00627 D70 3.13006 0.00018 -0.00316 0.00853 0.00534 3.13540 D71 3.13030 -0.00013 0.00281 -0.00691 -0.00409 3.12621 D72 -0.01398 -0.00004 -0.00044 -0.00087 -0.00132 -0.01530 D73 3.07463 -0.00007 -0.00302 -0.00422 -0.00725 3.06739 D74 -0.05433 -0.00028 -0.00033 -0.01455 -0.01488 -0.06921 D75 -0.06416 -0.00017 0.00039 -0.01051 -0.01013 -0.07429 D76 3.09006 -0.00038 0.00307 -0.02084 -0.01776 3.07230 D77 -3.10828 -0.00056 0.00600 -0.02415 -0.01808 -3.12636 D78 0.03489 -0.00064 0.00313 -0.02503 -0.02188 0.01301 D79 0.02073 -0.00032 0.00335 -0.01378 -0.01044 0.01028 D80 -3.11928 -0.00041 0.00048 -0.01466 -0.01425 -3.13353 D81 3.10859 0.00048 -0.00556 0.02249 0.01700 3.12559 D82 -0.03956 0.00047 -0.00416 0.02093 0.01681 -0.02275 D83 -0.02078 0.00030 -0.00290 0.01254 0.00964 -0.01114 D84 3.11426 0.00028 -0.00150 0.01097 0.00944 3.12370 D85 -0.00192 -0.00002 -0.00087 0.00009 -0.00078 -0.00270 D86 3.13597 0.00014 -0.00427 0.00812 0.00382 3.13979 D87 3.13811 0.00007 0.00201 0.00096 0.00297 3.14108 D88 -0.00719 0.00023 -0.00139 0.00899 0.00757 0.00038 D89 3.11256 0.00076 -0.00583 0.03118 0.02534 3.13789 D90 -0.01717 0.00038 -0.00210 0.01506 0.01296 -0.00421 D91 -0.02536 0.00060 -0.00239 0.02321 0.02078 -0.00459 D92 3.12810 0.00023 0.00134 0.00708 0.00840 3.13650 D93 -3.11258 -0.00078 0.00631 -0.03244 -0.02618 -3.13875 D94 0.03210 -0.00070 0.00390 -0.02749 -0.02360 0.00850 D95 0.01712 -0.00041 0.00254 -0.01630 -0.01376 0.00336 D96 -3.12139 -0.00033 0.00013 -0.01135 -0.01119 -3.13258 D97 0.00204 0.00006 -0.00001 0.00236 0.00238 0.00442 D98 -3.13295 0.00007 -0.00139 0.00397 0.00258 -3.13037 D99 3.14053 -0.00003 0.00238 -0.00263 -0.00023 3.14031 D100 0.00555 -0.00001 0.00100 -0.00102 -0.00002 0.00552 D101 -3.13116 -0.00015 -0.00080 -0.00735 -0.00805 -3.13921 D102 0.01455 -0.00050 0.00129 -0.02170 -0.02033 -0.00578 D103 -0.01236 0.00038 -0.00035 0.01631 0.01596 0.00360 D104 3.13335 0.00003 0.00175 0.00195 0.00368 3.13703 D105 0.02811 -0.00048 -0.00160 -0.01042 -0.01198 0.01612 D106 3.13578 0.00010 0.00068 0.00763 0.00841 -3.13899 D107 -3.09035 -0.00097 -0.00206 -0.03427 -0.03637 -3.12672 D108 0.01733 -0.00038 0.00022 -0.01622 -0.01598 0.00135 D109 3.14142 -0.00007 0.00023 -0.00399 -0.00378 3.13764 D110 -0.00123 -0.00013 -0.00015 -0.00573 -0.00587 -0.00710 D111 -0.00431 0.00028 -0.00185 0.01044 0.00861 0.00429 D112 3.13622 0.00022 -0.00223 0.00870 0.00652 -3.14045 D113 -3.13198 -0.00020 0.00039 -0.00783 -0.00742 -3.13940 D114 0.01685 -0.00034 0.00267 -0.01318 -0.01053 0.00632 D115 0.01067 -0.00014 0.00078 -0.00609 -0.00533 0.00535 D116 -3.12368 -0.00028 0.00306 -0.01144 -0.00844 -3.13212 D117 -0.00601 0.00015 -0.00088 0.00658 0.00569 -0.00032 D118 3.12154 0.00037 0.00014 0.01344 0.01356 3.13510 D119 3.12827 0.00029 -0.00308 0.01192 0.00881 3.13708 D120 -0.02736 0.00050 -0.00205 0.01878 0.01668 -0.01069 D121 3.09998 0.00071 0.00266 0.02259 0.02528 3.12525 D122 -0.00811 0.00010 0.00041 0.00465 0.00509 -0.00302 D123 -0.02798 0.00051 0.00166 0.01604 0.01766 -0.01031 D124 -3.13606 -0.00010 -0.00059 -0.00190 -0.00252 -3.13858 Item Value Threshold Converged? Maximum Force 0.007818 0.000002 NO RMS Force 0.001324 0.000001 NO Maximum Displacement 0.561015 0.000006 NO RMS Displacement 0.104897 0.000004 NO Predicted change in Energy=-3.094185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.809846 8.380936 6.807873 2 9 0 -1.872819 10.816931 2.883288 3 9 0 2.460595 9.289272 -0.004009 4 8 0 1.179090 8.373708 4.519231 5 7 0 1.073224 11.319194 4.955757 6 7 0 2.306376 11.136363 5.466937 7 7 0 2.210031 13.065950 4.282333 8 7 0 -0.517321 7.294575 6.514849 9 7 0 3.730624 4.040895 11.845038 10 6 0 2.945898 12.211011 5.038519 11 6 0 1.035202 12.470701 4.254820 12 6 0 0.011293 10.378603 5.200500 13 6 0 0.051598 9.159408 4.235526 14 6 0 -1.267022 8.327638 4.407425 15 6 0 -1.252826 7.071864 3.528967 16 6 0 -1.427006 7.947671 5.849921 17 6 0 -2.088404 7.618804 8.166515 18 6 0 -0.864855 7.095867 7.831891 19 6 0 2.783929 4.344182 11.241499 20 6 0 0.059245 6.377066 8.718462 21 6 0 -0.207691 6.225464 10.087179 22 6 0 0.680993 5.560677 10.915840 23 6 0 1.864155 5.026632 10.385110 24 6 0 2.137987 5.164234 9.018801 25 6 0 1.240621 5.831078 8.197261 26 6 0 0.176361 9.614181 2.790431 27 6 0 1.279444 9.238544 2.026648 28 6 0 1.385270 9.661462 0.708879 29 6 0 0.418587 10.451000 0.102398 30 6 0 -0.689406 10.831549 0.853997 31 6 0 -0.786412 10.411182 2.170141 32 1 0 3.989870 12.382404 5.280562 33 1 0 0.142729 12.814631 3.742963 34 1 0 0.974324 7.860031 5.329822 35 1 0 -2.108954 8.967993 4.119405 36 1 0 -2.599116 7.589977 9.122814 37 1 0 -1.121613 6.633117 10.517125 38 1 0 0.469142 5.447571 11.977931 39 1 0 3.053245 4.741382 8.607540 40 1 0 1.446433 5.930020 7.133383 41 1 0 2.054617 8.621754 2.472141 42 1 0 0.535016 10.754009 -0.935873 43 1 0 -1.477044 11.454790 0.435374 44 1 0 -0.943301 10.907893 5.124205 45 1 0 0.134750 10.013223 6.225486 46 1 0 -0.382667 6.452467 3.775718 47 1 0 -2.160534 6.477922 3.688848 48 1 0 -1.193173 7.347183 2.470489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.713222 0.000000 3 F 8.660506 5.426666 0.000000 4 O 4.598864 4.237900 4.789594 0.000000 5 N 5.209792 3.636835 5.535762 2.979539 0.000000 6 N 5.963742 4.923713 5.776398 3.130684 1.347366 7 N 7.316206 4.866732 5.718287 4.809999 2.190202 8 N 2.553766 5.237615 7.439241 2.832813 4.599800 9 N 9.326669 12.554928 13.021457 8.885440 10.368105 10 C 7.136433 5.459717 5.848005 4.256309 2.075836 11 C 6.166737 3.615610 5.503713 4.108037 1.348602 12 C 3.812237 3.018523 5.854283 2.418157 1.439551 13 C 3.925665 2.877379 4.877888 1.403229 2.495422 14 C 2.853997 2.981034 5.854966 2.449099 3.837555 15 C 3.858654 3.850561 5.584650 2.930808 5.048371 16 C 1.737135 4.151183 7.154148 2.957022 4.291602 17 C 1.716750 6.179561 9.499543 4.954702 5.830758 18 C 2.546175 6.273036 8.790390 4.096865 5.464868 19 C 8.200168 11.551687 12.289015 8.000092 9.543996 20 C 3.987171 7.582515 9.504153 4.782695 6.293706 21 C 4.708623 8.703464 10.878362 6.127003 7.342910 22 C 6.084013 9.933381 11.675295 7.005559 8.296804 23 C 6.774531 10.186750 11.245427 6.788282 8.348640 24 C 6.302098 9.256569 9.926283 5.609486 7.451549 25 C 4.983820 7.924049 8.983778 4.471762 6.376111 26 C 5.155402 2.377891 3.623836 2.352231 2.898287 27 C 6.349638 3.627933 2.349736 2.640262 3.598793 28 C 7.512422 4.083908 1.342780 4.027357 4.569620 29 C 7.724723 3.621850 2.351751 4.939831 4.973671 30 C 6.778673 2.349191 3.610720 4.792306 4.491002 31 C 5.452041 1.361430 4.065546 3.678685 3.470215 32 H 8.036203 6.524473 6.311325 4.954770 3.121335 33 H 6.145651 2.965178 5.642735 4.625844 2.138463 34 H 4.095842 4.778599 5.718520 0.981249 3.480735 35 H 2.839674 2.236586 6.163322 3.365155 4.043994 36 H 2.455397 7.062041 10.572945 6.006833 6.690104 37 H 4.434360 8.737510 11.427232 6.655645 7.596409 38 H 6.788660 10.817918 12.739366 8.043539 9.173429 39 H 7.131690 9.692547 9.756705 5.781048 7.779692 40 H 4.922282 7.277543 7.953330 3.588436 5.824477 41 H 6.520703 4.518030 2.596481 2.240235 3.795743 42 H 8.762716 4.515265 2.592621 5.986554 5.943098 43 H 7.199561 2.560426 4.515255 5.764200 5.191928 44 H 3.564301 2.427753 6.364355 3.360451 2.064926 45 H 3.416751 3.980775 6.688816 2.586495 2.049025 46 H 4.336376 4.697396 5.515246 2.585163 5.215088 47 H 3.710982 4.422523 6.549482 3.928948 5.958202 48 H 4.742908 3.559702 4.821294 3.298292 5.204805 6 7 8 9 10 6 N 0.000000 7 N 2.266246 0.000000 8 N 4.881672 6.762496 0.000000 9 N 9.646467 11.872587 7.552641 0.000000 10 C 1.321892 1.358027 6.192316 10.662800 0.000000 11 C 2.205803 1.317309 5.857503 11.659260 2.081438 12 C 2.431583 3.591561 3.393844 9.907061 3.463504 13 C 3.241720 4.463417 2.999431 9.881249 4.281828 14 C 4.666977 5.878533 2.463840 9.933314 5.764335 15 C 5.739669 6.963333 3.083190 10.157687 6.805796 16 C 4.924690 6.471642 1.302379 8.820741 6.160903 17 C 6.242999 7.952032 2.302483 7.758483 7.497794 18 C 5.654672 7.595799 1.376540 6.823243 6.963437 19 C 8.927897 11.172671 6.476441 1.162959 10.019490 20 C 6.186511 8.309410 2.455638 5.358377 7.477276 21 C 7.196118 9.291602 3.741712 4.834535 8.441615 22 C 7.963711 10.132645 4.879660 3.531769 9.159675 23 C 7.855750 10.099215 5.078771 2.566471 9.020615 24 C 6.950570 9.212840 4.225966 3.433075 8.133414 25 C 6.061069 8.283102 2.839488 4.765622 7.320462 26 C 3.744020 4.275078 4.442191 11.210719 4.412228 27 C 4.061022 4.539069 5.210694 11.376495 4.547967 28 C 5.065855 5.004033 6.552198 12.692734 5.261326 29 C 5.728154 5.245864 7.208223 13.782186 5.818095 30 C 5.508796 5.015254 6.677203 13.654766 5.712143 31 C 4.578219 4.526347 5.353704 12.433335 5.039555 32 H 2.102737 2.152096 6.908273 10.617926 1.085282 33 H 3.235744 2.151237 6.212088 12.469766 3.146518 34 H 3.539423 5.452137 1.987218 8.039344 4.785706 35 H 5.100275 5.955957 3.327428 10.865651 6.075645 36 H 7.071502 8.748967 3.350017 7.750619 8.293527 37 H 7.585165 9.557919 4.101329 5.659256 8.813209 38 H 8.839165 10.967800 5.850624 3.554387 10.001694 39 H 7.163587 9.418962 4.862827 3.380965 8.279178 40 H 5.533765 7.722244 2.470004 5.566509 6.788792 41 H 3.918603 4.801232 4.971897 10.566195 4.501494 42 H 6.654314 5.948144 8.281809 14.786126 6.605193 43 H 6.303356 5.566818 7.428895 14.569354 6.428315 44 H 3.275678 3.912731 3.895050 10.685076 4.102600 45 H 2.559844 4.171543 2.810689 8.954238 3.760547 46 H 5.659511 7.121580 2.868819 9.372768 6.770144 47 H 6.694472 7.928189 3.369474 10.352211 7.795227 48 H 5.965185 6.897020 4.100780 11.093128 6.883568 11 12 13 14 15 11 C 0.000000 12 C 2.513876 0.000000 13 C 3.454346 1.555389 0.000000 14 C 4.742203 2.543524 1.568486 0.000000 15 C 5.908415 3.914913 2.560974 1.532599 0.000000 16 C 5.391161 2.898255 2.502168 1.500255 2.486807 17 C 6.971310 4.563164 4.733470 3.912527 4.743858 18 C 6.730118 4.297465 4.246401 3.661415 4.320446 19 C 10.858731 8.977495 8.929484 8.887221 9.122434 20 C 7.616362 5.328288 5.276191 4.914138 5.397697 21 C 8.635056 6.416865 6.551115 6.148246 6.694689 22 C 9.604327 7.505067 7.614040 7.335550 7.783909 23 C 9.678935 7.678338 7.627751 7.512232 7.804181 24 C 8.791820 6.803815 6.572226 6.547213 6.728666 25 C 7.724612 5.583172 5.309134 5.184973 5.435973 26 C 3.322912 2.533776 1.520094 2.520559 3.008552 27 C 3.933350 3.602954 2.528441 3.603101 3.655660 28 C 4.537407 4.751501 3.803680 4.742677 4.649566 29 C 4.658542 5.114858 4.345762 5.087554 5.094464 30 C 4.150504 4.425859 3.844461 4.385209 4.648455 31 C 3.450475 3.133763 2.556367 3.094767 3.635244 32 H 3.128898 4.455412 5.195170 6.696149 7.665232 33 H 1.084801 2.841816 3.689387 4.749949 5.913775 34 H 4.734723 2.699511 1.933206 2.468421 2.970603 35 H 4.708823 2.766592 2.172120 1.096293 2.162609 36 H 7.792759 5.474962 5.777107 4.955149 5.776856 37 H 8.828686 6.601412 6.871466 6.342000 7.003147 38 H 10.454245 8.393943 8.596331 8.283816 8.774310 39 H 9.097309 7.255319 6.902416 7.011911 7.054452 40 H 7.157914 5.058216 4.557640 4.532356 4.645602 41 H 4.362516 3.834793 2.722258 3.855531 3.802396 42 H 5.490037 6.170113 5.433214 6.138848 6.057175 43 H 4.683121 5.106834 4.695389 5.059682 5.369416 44 H 2.666959 1.094175 2.199266 2.697458 4.166018 45 H 3.276207 1.095144 2.166991 2.848071 4.224710 46 H 6.201534 4.195206 2.779846 2.167350 1.096228 47 H 6.815163 4.713517 3.518913 2.176273 1.096477 48 H 5.865145 4.253611 2.819392 2.172204 1.095323 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.229302 1.372045 0.000000 19 C 7.732154 6.627089 5.701827 0.000000 20 C 3.592251 2.541448 1.468552 4.233466 0.000000 21 C 4.733612 3.027777 2.505154 3.717723 1.402721 22 C 5.983722 4.411830 3.775871 2.451174 2.425188 23 C 6.319188 5.221517 4.271786 1.430078 2.803407 24 C 5.522544 4.961219 3.762582 2.455629 2.425352 25 C 4.135964 3.778799 2.483187 3.722908 1.401928 26 C 3.835169 6.165465 5.730824 10.295283 6.755307 27 C 4.858873 7.187762 6.549040 10.541904 7.379520 28 C 6.105431 8.476744 7.898268 11.881321 8.757797 29 C 6.535052 8.907094 8.523450 12.921596 9.537433 30 C 5.815502 8.108751 7.916887 12.729893 9.069327 31 C 4.474375 6.741592 6.561469 11.482393 7.737553 32 H 7.023786 8.244151 7.617421 10.079687 7.958207 33 H 5.530881 7.179302 7.102029 11.616905 8.136633 34 H 2.458570 4.181545 3.197949 7.112229 3.810438 35 H 2.121508 4.266126 4.339952 9.800212 5.706602 36 H 3.494798 1.084511 2.217721 6.633339 2.949837 37 H 4.858405 2.726102 2.736886 4.584452 2.166836 38 H 6.884648 5.077617 4.656832 2.667966 3.414106 39 H 6.160957 5.908521 4.636458 2.677320 3.413473 40 H 3.738293 4.051472 2.681261 4.602217 2.153280 41 H 4.897498 7.113116 6.291150 9.784230 6.930848 42 H 7.600794 9.978242 9.602881 13.943883 10.610851 43 H 6.451334 8.652114 8.607174 13.619434 9.836310 44 H 3.086025 4.624393 4.676458 9.715752 5.869598 45 H 2.616608 3.800428 3.477170 8.019760 4.409339 46 H 2.761992 4.852729 4.135095 8.379146 4.963032 47 H 2.714491 4.621289 4.384683 9.275942 5.498600 48 H 3.440324 5.772341 5.377321 10.087912 6.445684 21 22 23 24 25 21 C 0.000000 22 C 1.385056 0.000000 23 C 2.412158 1.402408 0.000000 24 C 2.787445 2.424615 1.400257 0.000000 25 C 2.413491 2.788723 2.413009 1.387398 0.000000 26 C 8.054405 9.094384 9.031800 7.902063 6.684185 27 C 8.732834 9.638599 9.377952 8.138016 7.049028 28 C 10.114155 11.022455 10.739666 9.478736 8.412409 29 C 10.860168 11.870748 11.715273 10.507544 9.356614 30 C 10.329556 11.441187 11.448137 10.333278 9.091382 31 C 8.974110 10.107816 10.173721 9.109704 7.836606 32 H 8.867413 9.446745 9.202308 8.337019 7.680194 33 H 9.153633 10.215662 10.379516 9.504951 8.355606 34 H 5.167342 6.047866 5.863096 4.714870 3.522751 35 H 6.837441 8.098465 8.401130 7.517258 6.139120 36 H 2.917330 4.253483 5.299520 5.323081 4.323651 37 H 1.089169 2.135062 3.393086 3.876543 3.406638 38 H 2.153639 1.088904 2.158780 3.409073 3.877593 39 H 3.876278 3.409850 2.157559 1.088869 2.154384 40 H 3.398283 3.876763 3.400637 2.149297 1.088110 41 H 8.297533 9.085873 8.693461 7.404063 6.420861 42 H 11.940143 12.940445 12.756728 11.528687 10.399388 43 H 11.050541 12.216295 12.307805 11.238984 9.962867 44 H 6.862753 8.048236 8.375450 7.592881 6.323546 45 H 5.420061 6.490221 6.720075 5.943758 4.754070 46 H 6.317966 7.273789 7.124976 5.958453 4.750919 47 H 6.694473 7.819529 7.946338 6.972191 5.684369 48 H 7.761662 8.833349 8.796217 7.664351 6.404517 26 27 28 29 30 26 C 0.000000 27 C 1.393291 0.000000 28 C 2.407604 1.388011 0.000000 29 C 2.825679 2.431843 1.387684 0.000000 30 C 2.445672 2.790903 2.386303 1.391893 0.000000 31 C 1.395314 2.379796 2.722787 2.393568 1.385046 32 H 5.329789 5.274298 5.923491 6.580103 6.625349 33 H 3.339360 4.126288 4.548851 4.349317 3.601553 34 H 3.187835 3.592263 4.976660 5.860710 5.624137 35 H 2.721469 3.991750 4.931753 4.972336 4.018811 36 H 7.204147 8.253276 9.537331 9.932768 9.084498 37 H 8.382915 9.200083 10.566788 11.198883 10.544651 38 H 10.092399 10.679706 12.065973 12.886627 12.412549 39 H 8.115380 8.165720 9.454003 10.577268 10.545852 40 H 5.835011 6.087114 7.429781 8.422023 8.247271 41 H 2.148038 1.086181 2.153628 3.411513 3.877015 42 H 3.913207 3.409888 2.149837 1.087831 2.169990 43 H 3.415828 3.878417 3.388756 2.170687 1.088140 44 H 2.893757 4.161992 5.144991 5.223221 4.278430 45 H 3.458405 4.420485 5.667494 6.145276 5.495615 46 H 3.358532 3.685659 4.777944 5.488493 5.273224 47 H 4.013023 4.713533 5.620308 5.941367 5.399506 48 H 2.667821 3.144531 3.886840 4.223661 3.873969 31 32 33 34 35 31 C 0.000000 32 H 6.031028 0.000000 33 H 3.018880 4.165515 0.000000 34 H 4.426301 5.435789 5.268560 0.000000 35 H 2.762525 7.085346 4.473076 3.492748 0.000000 36 H 7.719116 9.008051 7.984830 5.218159 5.212800 37 H 9.168330 9.306081 9.257372 5.727686 6.881664 38 H 11.063752 10.263635 11.054177 7.090313 8.988681 39 H 9.398388 8.386374 9.864713 4.979088 8.040888 40 H 7.049835 7.178808 7.784115 2.683405 5.563642 41 H 3.371157 5.076901 4.780222 3.148586 4.490956 42 H 3.392790 7.296009 5.127529 6.915709 5.977982 43 H 2.139043 7.363658 3.925936 6.548825 4.489494 44 H 2.999638 5.151195 2.592863 3.606802 2.476202 45 H 4.177647 4.622537 3.743110 2.478574 3.249967 46 H 4.290957 7.519827 6.383905 2.497579 3.070189 47 H 4.434548 8.673173 6.742538 3.798730 2.527547 48 H 3.105440 7.753315 5.770339 3.624478 2.486887 36 37 38 39 40 36 H 0.000000 37 H 2.245595 0.000000 38 H 4.706995 2.463732 0.000000 39 H 6.350526 4.965341 4.305326 0.000000 40 H 4.804139 4.305684 4.965632 2.483515 0.000000 41 H 8.182496 8.874958 10.146390 7.327869 5.416871 42 H 11.000503 12.284027 13.961697 11.557244 9.445340 43 H 9.574311 11.181080 13.156935 11.505549 9.161502 44 H 5.453362 6.883973 8.876017 8.132150 5.875954 45 H 4.662687 5.605509 7.351709 6.479514 4.383757 46 H 5.898984 6.784191 8.307328 6.170884 3.859077 47 H 5.563902 6.908603 8.757038 7.375133 5.017492 48 H 6.803605 8.078574 9.836832 7.904786 5.542422 41 42 43 44 45 41 H 0.000000 42 H 4.297704 0.000000 43 H 4.964589 2.533732 0.000000 44 H 4.609489 6.239683 4.750696 0.000000 45 H 4.439558 7.210689 6.180727 1.781979 0.000000 46 H 3.513612 6.445502 6.113820 4.688662 4.352938 47 H 4.883020 6.851201 5.985103 4.813164 4.919473 48 H 3.488936 5.118243 4.592898 4.447842 4.792823 46 47 48 46 H 0.000000 47 H 1.780170 0.000000 48 H 1.777936 1.782077 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2347018 0.0703026 0.0658724 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8160769986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3124.7621995226 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.072172 -0.002756 -0.000435 Rot= 0.999998 0.000196 0.000496 -0.002022 Ang= 0.24 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.23642013 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000346447 -0.000495788 0.000458595 2 9 0.001556265 0.000730191 0.000099494 3 9 -0.000448839 -0.000019262 0.000191818 4 8 -0.002585228 -0.005808904 0.005106693 5 7 -0.001399999 0.001293904 0.001341527 6 7 0.000039017 0.000431050 0.001576125 7 7 -0.000149406 0.000351830 -0.000131268 8 7 0.001544673 0.000075368 -0.001000608 9 7 -0.003515086 -0.010840257 0.005378558 10 6 0.002588173 -0.000780866 -0.000997629 11 6 -0.001632128 -0.000283678 -0.002343477 12 6 0.000130572 -0.001258211 -0.000673078 13 6 -0.000362392 -0.000461071 0.000251735 14 6 -0.001248847 0.000405355 0.000321920 15 6 0.001031294 -0.001668720 0.000426289 16 6 0.000649259 -0.000475688 0.000043901 17 6 -0.001409575 0.000025770 0.002522710 18 6 -0.000011033 -0.000190534 -0.000589401 19 6 0.013748097 0.017106701 -0.006472203 20 6 -0.000532815 0.000241334 -0.000001210 21 6 -0.002014307 0.001724825 0.001129326 22 6 -0.000953113 -0.001153789 0.000919591 23 6 -0.010154366 -0.005628348 0.001974062 24 6 0.002027779 -0.002124223 -0.001560542 25 6 0.000995907 0.000445996 -0.001649637 26 6 -0.000596285 0.000753178 0.000376967 27 6 0.002118588 -0.000838599 0.000776572 28 6 0.001017751 -0.000400821 -0.000362444 29 6 -0.000638995 0.000511307 -0.002040224 30 6 -0.000756336 0.001136996 -0.001038837 31 6 -0.001260320 0.001107307 0.001626734 32 1 -0.002895102 -0.000471802 -0.000578896 33 1 0.001906872 -0.000634134 0.001661421 34 1 0.001276605 0.005272842 -0.004626181 35 1 0.001573919 -0.001182648 0.000439128 36 1 0.001031659 0.000100279 -0.002628302 37 1 0.002296698 -0.000331116 -0.000912469 38 1 0.000324530 0.000177443 -0.002464342 39 1 -0.002044380 0.000897146 0.001051948 40 1 -0.000328008 0.000116257 0.002638545 41 1 -0.001604335 0.001456843 -0.000857989 42 1 -0.000013329 -0.000324376 0.002255976 43 1 0.001527226 -0.001392305 0.000841533 44 1 0.001496546 -0.000546501 -0.000869477 45 1 -0.001270518 0.000788426 -0.001765894 46 1 -0.002256127 0.001435635 -0.000980316 47 1 0.001667048 0.001275956 -0.000507039 48 1 -0.000121161 -0.000550297 0.001640294 ------------------------------------------------------------------- Cartesian Forces: Max 0.017106701 RMS 0.002800800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026835609 RMS 0.002011212 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= 2.92D-03 DEPred=-3.09D-03 R=-9.44D-01 Trust test=-9.44D-01 RLast= 4.94D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00236 0.00399 0.00446 0.00598 Eigenvalues --- 0.00975 0.01163 0.01191 0.01359 0.01451 Eigenvalues --- 0.01493 0.01546 0.01757 0.01804 0.02043 Eigenvalues --- 0.02070 0.02119 0.02149 0.02154 0.02173 Eigenvalues --- 0.02175 0.02183 0.02198 0.02209 0.02213 Eigenvalues --- 0.02218 0.02233 0.02248 0.02269 0.02272 Eigenvalues --- 0.02319 0.02331 0.02356 0.02386 0.02473 Eigenvalues --- 0.02526 0.02541 0.04010 0.04158 0.04660 Eigenvalues --- 0.05056 0.05383 0.05614 0.05709 0.05790 Eigenvalues --- 0.05962 0.07020 0.07993 0.09521 0.12860 Eigenvalues --- 0.15865 0.15948 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16023 0.16572 Eigenvalues --- 0.17029 0.17566 0.17750 0.22001 0.22187 Eigenvalues --- 0.22367 0.22956 0.23106 0.23298 0.23677 Eigenvalues --- 0.23947 0.23995 0.24399 0.24663 0.24976 Eigenvalues --- 0.24994 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25010 0.25309 0.26119 0.27949 0.29630 Eigenvalues --- 0.29805 0.31100 0.31924 0.34615 0.35765 Eigenvalues --- 0.36668 0.37843 0.39073 0.41977 0.42439 Eigenvalues --- 0.42706 0.42750 0.44000 0.45708 0.45871 Eigenvalues --- 0.45911 0.46565 0.46646 0.47114 0.47337 Eigenvalues --- 0.47634 0.47751 0.48477 0.48972 0.49718 Eigenvalues --- 0.49885 0.50518 0.50595 0.51639 0.52441 Eigenvalues --- 0.52782 0.54462 0.54908 0.57986 0.59536 Eigenvalues --- 0.60882 0.61994 0.62242 0.63104 0.63729 Eigenvalues --- 0.64978 0.66247 0.67737 0.68988 0.75079 Eigenvalues --- 0.78773 1.26736 1.38423 RFO step: Lambda=-2.17774840D-03 EMin= 2.27800805D-03 Quartic linear search produced a step of -0.68553. Iteration 1 RMS(Cart)= 0.05040557 RMS(Int)= 0.00801394 Iteration 2 RMS(Cart)= 0.01619112 RMS(Int)= 0.00102969 Iteration 3 RMS(Cart)= 0.00104008 RMS(Int)= 0.00002214 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00002213 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28271 0.00019 -0.00071 0.00084 0.00013 3.28284 R2 3.24419 -0.00053 0.00095 -0.00332 -0.00236 3.24182 R3 2.57273 -0.00097 0.00086 -0.00204 -0.00118 2.57155 R4 2.53749 -0.00046 0.00175 -0.00183 -0.00008 2.53741 R5 2.65172 -0.00065 -0.00018 0.00084 0.00066 2.65238 R6 1.85429 -0.00685 0.00262 -0.01231 -0.00969 1.84460 R7 2.54615 -0.00003 -0.00107 0.00265 0.00159 2.54774 R8 2.54849 -0.00043 0.00003 -0.00073 -0.00072 2.54777 R9 2.72036 -0.00129 0.00029 -0.00047 -0.00018 2.72018 R10 2.49801 -0.00022 0.00089 -0.00160 -0.00069 2.49732 R11 2.56630 0.00017 0.00002 0.00006 0.00009 2.56638 R12 2.48935 -0.00034 -0.00042 0.00107 0.00063 2.48998 R13 2.46114 -0.00007 -0.00097 0.00170 0.00073 2.46187 R14 2.60128 -0.00002 -0.00032 0.00127 0.00096 2.60224 R15 2.19767 0.00276 0.00138 -0.00190 -0.00053 2.19715 R16 2.05089 -0.00299 0.00133 -0.01009 -0.00876 2.04212 R17 2.04998 -0.00255 0.00097 -0.00976 -0.00879 2.04119 R18 2.93926 -0.00259 -0.00589 0.00619 0.00030 2.93956 R19 2.06769 -0.00151 -0.00000 -0.00784 -0.00784 2.05985 R20 2.06952 -0.00206 -0.00018 -0.00725 -0.00743 2.06209 R21 2.96401 -0.00130 -0.00257 0.00248 -0.00009 2.96392 R22 2.87256 -0.00089 -0.00554 0.00821 0.00267 2.87523 R23 2.89619 -0.00073 -0.00203 0.00243 0.00040 2.89659 R24 2.83507 -0.00116 -0.00119 0.00181 0.00062 2.83569 R25 2.07169 -0.00201 -0.00204 -0.00505 -0.00709 2.06460 R26 2.07157 -0.00282 0.00352 -0.01284 -0.00932 2.06225 R27 2.07204 -0.00214 0.00284 -0.01079 -0.00795 2.06410 R28 2.06986 -0.00173 -0.00060 -0.00672 -0.00732 2.06254 R29 2.59279 0.00038 0.00213 -0.00346 -0.00133 2.59146 R30 2.04943 -0.00281 0.00321 -0.01204 -0.00883 2.04059 R31 2.77516 -0.00039 0.00065 -0.00161 -0.00095 2.77421 R32 2.70246 0.00294 -0.00086 0.00475 0.00389 2.70635 R33 2.65076 -0.00025 0.00229 -0.00404 -0.00175 2.64901 R34 2.64926 -0.00000 -0.00148 0.00226 0.00078 2.65004 R35 2.61738 0.00025 0.00172 -0.00242 -0.00071 2.61667 R36 2.05823 -0.00241 0.00054 -0.00840 -0.00786 2.05037 R37 2.65017 0.00009 -0.00015 -0.00006 -0.00021 2.64996 R38 2.05773 -0.00249 0.00077 -0.00897 -0.00820 2.04953 R39 2.64610 -0.00022 -0.00098 0.00135 0.00037 2.64647 R40 2.62180 -0.00056 0.00272 -0.00467 -0.00195 2.61985 R41 2.05766 -0.00246 0.00049 -0.00864 -0.00815 2.04951 R42 2.05623 -0.00263 0.00136 -0.00989 -0.00853 2.04770 R43 2.63294 0.00042 -0.00012 0.00086 0.00074 2.63367 R44 2.63676 -0.00040 -0.00078 0.00033 -0.00046 2.63630 R45 2.62296 -0.00008 0.00050 -0.00113 -0.00063 2.62232 R46 2.05258 -0.00232 0.00321 -0.01144 -0.00823 2.04436 R47 2.62234 0.00035 0.00059 -0.00147 -0.00088 2.62147 R48 2.63030 -0.00016 0.00196 -0.00334 -0.00138 2.62891 R49 2.05570 -0.00224 0.00326 -0.01141 -0.00815 2.04755 R50 2.61736 0.00012 0.00185 -0.00297 -0.00112 2.61624 R51 2.05629 -0.00223 -0.00030 -0.00799 -0.00829 2.04799 A1 1.56197 -0.00036 0.00054 -0.00131 -0.00077 1.56120 A2 1.86759 -0.00167 -0.00101 0.00078 -0.00023 1.86737 A3 1.91650 0.00045 0.00107 -0.00149 -0.00029 1.91621 A4 2.11997 0.00019 0.00046 -0.00091 -0.00036 2.11961 A5 2.24653 -0.00063 -0.00342 0.00395 0.00061 2.24714 A6 1.78187 -0.00064 -0.00198 0.00235 0.00045 1.78232 A7 1.78280 -0.00035 -0.00152 0.00221 0.00072 1.78352 A8 1.96549 -0.00101 -0.00015 -0.00227 -0.00242 1.96307 A9 2.01541 0.00049 0.00178 -0.00247 -0.00062 2.01479 A10 2.11939 -0.00030 -0.00091 0.00055 -0.00037 2.11902 A11 2.14838 -0.00020 -0.00091 0.00190 0.00099 2.14937 A12 1.92818 0.00005 0.00034 -0.00071 -0.00033 1.92785 A13 2.14022 -0.00012 0.00014 -0.00097 -0.00079 2.13943 A14 2.21469 0.00007 -0.00078 0.00193 0.00118 2.21587 A15 1.96879 -0.00270 -0.00427 0.00460 0.00035 1.96914 A16 1.89194 0.00067 -0.00131 -0.00120 -0.00247 1.88947 A17 1.86916 0.00125 0.00155 0.00219 0.00373 1.87289 A18 1.93748 -0.00013 -0.00427 0.00344 -0.00081 1.93668 A19 1.89254 0.00134 0.00487 -0.00329 0.00157 1.89410 A20 1.90181 -0.00034 0.00387 -0.00618 -0.00231 1.89950 A21 1.91164 0.00184 0.00362 -0.00239 0.00123 1.91287 A22 1.93522 -0.00310 -0.00447 0.00278 -0.00168 1.93355 A23 1.86897 0.00141 0.00197 -0.00024 0.00172 1.87069 A24 1.90276 0.00148 0.00308 -0.00490 -0.00184 1.90092 A25 1.93630 -0.00459 -0.01147 0.01003 -0.00145 1.93485 A26 1.90905 0.00286 0.00711 -0.00505 0.00205 1.91110 A27 1.94326 0.00013 -0.00311 0.00360 0.00055 1.94381 A28 1.90639 -0.00113 -0.00716 0.00852 0.00140 1.90779 A29 1.88293 0.00059 0.00678 -0.00878 -0.00202 1.88091 A30 1.92259 -0.00007 -0.00333 0.00343 0.00016 1.92275 A31 1.91254 -0.00033 0.00132 -0.00127 0.00003 1.91257 A32 1.89510 0.00083 0.00583 -0.00598 -0.00018 1.89492 A33 1.91910 0.00054 -0.00479 0.01066 0.00588 1.92498 A34 1.93114 -0.00008 -0.00154 0.00227 0.00074 1.93188 A35 1.92671 0.00003 -0.00118 0.00189 0.00071 1.92743 A36 1.89466 -0.00008 -0.00112 0.00004 -0.00107 1.89360 A37 1.89264 -0.00028 0.00217 -0.00542 -0.00324 1.88939 A38 1.89880 -0.00014 0.00658 -0.00984 -0.00326 1.89554 A39 1.98182 0.00085 0.00057 0.00079 0.00136 1.98318 A40 2.15549 0.00094 -0.00085 0.00150 0.00065 2.15614 A41 2.14529 -0.00179 0.00041 -0.00252 -0.00211 2.14319 A42 1.92937 0.00004 -0.00161 0.00277 0.00116 1.93054 A43 2.10801 -0.00032 0.00234 -0.00400 -0.00167 2.10635 A44 2.24576 0.00028 -0.00071 0.00116 0.00045 2.24621 A45 1.98610 0.00048 0.00064 0.00002 0.00066 1.98676 A46 2.08219 -0.00018 -0.00620 0.01065 0.00445 2.08664 A47 2.21489 -0.00029 0.00557 -0.01067 -0.00511 2.20978 A48 2.12025 0.00036 0.00606 -0.01079 -0.00474 2.11552 A49 2.09030 -0.00025 -0.00699 0.01200 0.00501 2.09531 A50 2.07263 -0.00012 0.00089 -0.00116 -0.00027 2.07236 A51 2.11012 -0.00034 -0.00083 0.00081 -0.00001 2.11011 A52 2.09949 0.00008 0.00084 -0.00230 -0.00146 2.09803 A53 2.07357 0.00026 -0.00001 0.00148 0.00147 2.07504 A54 2.09171 0.00032 -0.00106 0.00182 0.00077 2.09248 A55 2.10433 -0.00027 -0.00061 -0.00019 -0.00080 2.10353 A56 2.08714 -0.00006 0.00166 -0.00163 0.00003 2.08717 A57 2.09176 0.00265 0.00040 0.00200 0.00241 2.09416 A58 2.10069 -0.00244 -0.00255 0.00119 -0.00135 2.09934 A59 2.09074 -0.00022 0.00211 -0.00319 -0.00106 2.08968 A60 2.09270 -0.00010 -0.00111 0.00141 0.00031 2.09301 A61 2.08835 -0.00009 0.00128 -0.00133 -0.00005 2.08830 A62 2.10212 0.00019 -0.00017 -0.00007 -0.00025 2.10187 A63 2.10841 0.00045 -0.00019 0.00050 0.00031 2.10872 A64 2.07999 -0.00025 0.00104 -0.00029 0.00075 2.08073 A65 2.09477 -0.00020 -0.00084 -0.00021 -0.00106 2.09371 A66 2.10071 0.00061 0.00350 -0.00507 -0.00151 2.09921 A67 2.13752 -0.00114 -0.00486 0.00655 0.00176 2.13929 A68 2.04495 0.00054 0.00120 -0.00149 -0.00026 2.04469 A69 2.09285 -0.00005 -0.00371 0.00532 0.00162 2.09447 A70 2.08665 -0.00003 0.00373 -0.00517 -0.00143 2.08522 A71 2.10366 0.00008 -0.00001 -0.00023 -0.00022 2.10344 A72 2.07218 0.00022 -0.00273 0.00393 0.00119 2.07337 A73 2.07549 0.00022 -0.00163 0.00267 0.00103 2.07652 A74 2.13551 -0.00044 0.00436 -0.00659 -0.00222 2.13329 A75 2.06472 0.00024 -0.00181 0.00269 0.00089 2.06561 A76 2.09562 -0.00016 0.00421 -0.00489 -0.00069 2.09493 A77 2.12284 -0.00007 -0.00241 0.00223 -0.00019 2.12264 A78 2.07818 0.00031 -0.00212 0.00370 0.00158 2.07976 A79 2.12358 -0.00012 0.00358 -0.00368 -0.00010 2.12347 A80 2.08141 -0.00018 -0.00150 0.00002 -0.00147 2.07994 A81 2.08058 -0.00003 -0.00305 0.00435 0.00134 2.08192 A82 2.05240 0.00061 0.00078 -0.00058 0.00025 2.05265 A83 2.15014 -0.00059 0.00200 -0.00362 -0.00160 2.14854 A84 2.85444 0.02684 0.25462 0.06114 0.31575 3.17019 A85 3.16923 -0.00290 -0.02024 -0.01864 -0.03888 3.13036 D1 -0.00398 0.00003 0.00368 -0.00577 -0.00209 -0.00608 D2 -3.10994 0.00006 -0.00070 0.00149 0.00079 -3.10915 D3 0.00563 -0.00003 -0.00097 0.00149 0.00052 0.00615 D4 -3.12768 0.00010 -0.00511 0.01023 0.00512 -3.12256 D5 1.34095 0.00053 0.03536 -0.07738 -0.04202 1.29893 D6 -0.75969 -0.00054 0.03204 -0.07150 -0.03946 -0.79915 D7 -2.84120 -0.00312 0.02477 -0.06682 -0.04204 -2.88324 D8 0.00369 -0.00062 -0.02185 0.03036 0.00851 0.01220 D9 -3.11881 -0.00136 0.01706 -0.04879 -0.03185 3.13253 D10 -0.00040 0.00034 0.01847 -0.02832 -0.00988 -0.01028 D11 3.12769 0.00018 0.00545 -0.00949 -0.00405 3.12364 D12 3.12031 0.00116 -0.02383 0.05813 0.03425 -3.12862 D13 -0.03478 0.00100 -0.03685 0.07696 0.04009 0.00530 D14 -1.44710 -0.00066 -0.03815 0.05925 0.02109 -1.42602 D15 2.68323 0.00085 -0.02895 0.05262 0.02367 2.70690 D16 0.63370 0.00023 -0.03364 0.05933 0.02568 0.65938 D17 1.71752 -0.00157 0.00851 -0.03611 -0.02760 1.68993 D18 -0.43533 -0.00006 0.01771 -0.04274 -0.02502 -0.46034 D19 -2.48486 -0.00068 0.01301 -0.03603 -0.02300 -2.50786 D20 -0.00598 0.00072 0.01925 -0.02399 -0.00476 -0.01074 D21 3.13917 0.00006 0.00873 -0.01431 -0.00557 3.13359 D22 0.00579 -0.00053 -0.00882 0.00792 -0.00088 0.00491 D23 -3.13942 0.00015 0.00189 -0.00194 -0.00005 -3.13947 D24 -0.00300 0.00010 -0.00602 0.01239 0.00636 0.00336 D25 -3.13037 0.00027 0.00767 -0.00741 0.00023 -3.13014 D26 0.00116 -0.00003 -0.00536 0.00843 0.00307 0.00423 D27 3.10735 0.00001 -0.00103 0.00131 0.00028 3.10763 D28 0.00336 0.00001 0.00464 -0.00732 -0.00268 0.00068 D29 -3.13831 -0.00010 0.00635 -0.01257 -0.00621 3.13866 D30 1.19104 0.00109 0.03504 -0.07434 -0.03928 1.15176 D31 -2.97183 -0.00065 0.03373 -0.07547 -0.04173 -3.01356 D32 -0.86846 0.00099 0.03732 -0.07862 -0.04129 -0.90975 D33 -2.96478 -0.00007 0.02726 -0.07009 -0.04283 -3.00762 D34 -0.84447 -0.00181 0.02595 -0.07122 -0.04529 -0.88976 D35 1.25890 -0.00017 0.02954 -0.07438 -0.04484 1.21405 D36 -0.87616 0.00029 0.03251 -0.07769 -0.04517 -0.92133 D37 1.24415 -0.00145 0.03120 -0.07882 -0.04762 1.19653 D38 -2.93567 0.00019 0.03479 -0.08197 -0.04718 -2.98285 D39 -0.98651 -0.00029 -0.02893 0.03100 0.00208 -0.98442 D40 1.14063 -0.00105 -0.03983 0.04344 0.00360 1.14422 D41 -3.08569 -0.00034 -0.03303 0.03603 0.00301 -3.08268 D42 -3.09241 -0.00158 -0.03259 0.03539 0.00280 -3.08962 D43 -0.96528 -0.00234 -0.04349 0.04783 0.00431 -0.96097 D44 1.09159 -0.00164 -0.03669 0.04041 0.00372 1.09531 D45 1.07075 0.00135 -0.02483 0.02926 0.00445 1.07520 D46 -3.08531 0.00059 -0.03572 0.04170 0.00597 -3.07934 D47 -1.02844 0.00130 -0.02892 0.03428 0.00538 -1.02306 D48 -0.00746 0.00013 0.03346 -0.00322 0.03023 0.02277 D49 3.13285 0.00092 0.05073 -0.01719 0.03355 -3.11679 D50 2.07779 0.00061 0.03253 -0.00056 0.03195 2.10974 D51 -1.06509 0.00140 0.04980 -0.01452 0.03528 -1.02981 D52 -2.10576 0.00141 0.03365 -0.00359 0.03008 -2.07568 D53 1.03455 0.00220 0.05092 -0.01755 0.03340 1.06795 D54 1.00787 -0.00071 -0.00308 0.00238 -0.00071 1.00716 D55 3.10067 -0.00052 -0.00848 0.01074 0.00225 3.10291 D56 -1.07961 -0.00072 -0.00202 0.00114 -0.00088 -1.08049 D57 -1.10984 0.00067 0.01018 -0.01314 -0.00296 -1.11280 D58 0.98295 0.00087 0.00478 -0.00478 -0.00000 0.98295 D59 3.08586 0.00066 0.01125 -0.01438 -0.00312 3.08273 D60 3.08950 -0.00010 0.00425 -0.00710 -0.00285 3.08665 D61 -1.10089 0.00009 -0.00115 0.00126 0.00010 -1.10079 D62 1.00202 -0.00011 0.00531 -0.00834 -0.00302 0.99899 D63 2.12690 0.00074 -0.00667 0.03113 0.02448 2.15138 D64 -0.97577 0.00071 -0.01146 0.03899 0.02754 -0.94823 D65 -2.01674 0.00012 -0.01726 0.04347 0.02620 -1.99054 D66 1.16378 0.00009 -0.02204 0.05132 0.02926 1.19304 D67 0.07768 0.00019 -0.01405 0.04027 0.02622 0.10391 D68 -3.02499 0.00016 -0.01884 0.04812 0.02928 -2.99570 D69 -0.00627 0.00001 -0.00177 0.00281 0.00105 -0.00523 D70 3.13540 0.00013 -0.00366 0.00853 0.00488 3.14027 D71 3.12621 -0.00013 0.00280 -0.00684 -0.00403 3.12218 D72 -0.01530 -0.00001 0.00091 -0.00111 -0.00020 -0.01551 D73 3.06739 -0.00002 0.00497 -0.00870 -0.00374 3.06365 D74 -0.06921 -0.00012 0.01020 -0.01950 -0.00931 -0.07852 D75 -0.07429 -0.00015 0.00694 -0.01471 -0.00776 -0.08205 D76 3.07230 -0.00024 0.01217 -0.02551 -0.01333 3.05897 D77 -3.12636 -0.00041 0.01239 -0.02682 -0.01444 -3.14080 D78 0.01301 -0.00042 0.01500 -0.03090 -0.01590 -0.00289 D79 0.01028 -0.00032 0.00716 -0.01609 -0.00893 0.00136 D80 -3.13353 -0.00033 0.00977 -0.02017 -0.01039 3.13927 D81 3.12559 0.00034 -0.01165 0.02471 0.01305 3.13864 D82 -0.02275 0.00034 -0.01152 0.02435 0.01282 -0.00993 D83 -0.01114 0.00025 -0.00661 0.01424 0.00763 -0.00351 D84 3.12370 0.00025 -0.00647 0.01387 0.00740 3.13110 D85 -0.00270 0.00038 0.00053 0.00393 0.00447 0.00177 D86 3.13979 -0.00002 -0.00262 0.00443 0.00181 -3.14158 D87 3.14108 0.00038 -0.00204 0.00795 0.00592 -3.13619 D88 0.00038 -0.00001 -0.00519 0.00845 0.00326 0.00365 D89 3.13789 -0.00074 -0.01737 0.01973 0.00237 3.14026 D90 -0.00421 -0.00036 -0.00888 0.01030 0.00142 -0.00279 D91 -0.00459 -0.00034 -0.01424 0.01923 0.00500 0.00041 D92 3.13650 0.00004 -0.00576 0.00981 0.00405 3.14054 D93 -3.13875 0.00067 0.01794 -0.02160 -0.00364 3.14079 D94 0.00850 0.00032 0.01618 -0.02283 -0.00664 0.00186 D95 0.00336 0.00029 0.00944 -0.01212 -0.00269 0.00066 D96 -3.13258 -0.00006 0.00767 -0.01335 -0.00569 -3.13827 D97 0.00442 -0.00024 -0.00163 -0.00027 -0.00191 0.00251 D98 -3.13037 -0.00024 -0.00177 0.00010 -0.00168 -3.13205 D99 3.14031 0.00011 0.00015 0.00096 0.00112 3.14143 D100 0.00552 0.00011 0.00001 0.00133 0.00134 0.00687 D101 -3.13921 0.00018 0.00552 -0.00436 0.00109 -3.13812 D102 -0.00578 0.00034 0.01394 -0.01608 -0.00221 -0.00799 D103 0.00360 -0.00057 -0.01094 0.00887 -0.00206 0.00154 D104 3.13703 -0.00041 -0.00252 -0.00285 -0.00536 3.13167 D105 0.01612 0.00046 0.00822 -0.01041 -0.00223 0.01389 D106 -3.13899 -0.00031 -0.00576 0.00334 -0.00250 -3.14149 D107 -3.12672 0.00122 0.02493 -0.02396 0.00099 -3.12572 D108 0.00135 0.00045 0.01095 -0.01021 0.00073 0.00208 D109 3.13764 0.00025 0.00259 -0.00065 0.00194 3.13959 D110 -0.00710 0.00030 0.00402 -0.00207 0.00194 -0.00515 D111 0.00429 0.00009 -0.00590 0.01121 0.00528 0.00958 D112 -3.14045 0.00014 -0.00447 0.00979 0.00528 -3.13516 D113 -3.13940 0.00018 0.00508 -0.00542 -0.00035 -3.13974 D114 0.00632 -0.00023 0.00722 -0.01444 -0.00724 -0.00092 D115 0.00535 0.00013 0.00365 -0.00401 -0.00035 0.00500 D116 -3.13212 -0.00028 0.00578 -0.01303 -0.00724 -3.13936 D117 -0.00032 -0.00025 -0.00390 0.00287 -0.00102 -0.00134 D118 3.13510 -0.00038 -0.00929 0.00988 0.00059 3.13569 D119 3.13708 0.00016 -0.00604 0.01202 0.00598 -3.14012 D120 -0.01069 0.00003 -0.01143 0.01903 0.00760 -0.00309 D121 3.12525 -0.00080 -0.01733 0.01793 0.00058 3.12583 D122 -0.00302 -0.00004 -0.00349 0.00435 0.00083 -0.00219 D123 -0.01031 -0.00068 -0.01211 0.01110 -0.00100 -0.01131 D124 -3.13858 0.00008 0.00173 -0.00248 -0.00075 -3.13933 Item Value Threshold Converged? Maximum Force 0.026836 0.000002 NO RMS Force 0.002011 0.000001 NO Maximum Displacement 0.367129 0.000006 NO RMS Displacement 0.059123 0.000004 NO Predicted change in Energy=-2.013153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.828560 8.310004 6.784089 2 9 0 -1.869406 10.868896 2.900711 3 9 0 2.401611 9.279431 -0.047571 4 8 0 1.173256 8.380244 4.495029 5 7 0 1.066296 11.297559 4.984584 6 7 0 2.288323 11.081565 5.511513 7 7 0 2.264195 13.002289 4.310315 8 7 0 -0.495360 7.306891 6.502749 9 7 0 3.547198 3.846618 11.976795 10 6 0 2.964420 12.133805 5.084771 11 6 0 1.073502 12.439577 4.268035 12 6 0 -0.014958 10.369936 5.190595 13 6 0 0.037288 9.156804 4.218321 14 6 0 -1.271463 8.309896 4.391279 15 6 0 -1.246185 7.056284 3.509616 16 6 0 -1.426481 7.925065 5.833368 17 6 0 -2.086966 7.575023 8.145257 18 6 0 -0.844383 7.095974 7.818026 19 6 0 2.821073 4.418738 11.271636 20 6 0 0.092213 6.406924 8.714219 21 6 0 -0.186983 6.255657 10.079575 22 6 0 0.701480 5.605377 10.919284 23 6 0 1.899926 5.090240 10.404692 24 6 0 2.189309 5.234116 9.042040 25 6 0 1.291788 5.884665 8.209421 26 6 0 0.152848 9.623937 2.774916 27 6 0 1.240517 9.234605 1.995338 28 6 0 1.342373 9.667313 0.680793 29 6 0 0.385811 10.482966 0.094209 30 6 0 -0.705083 10.878869 0.861374 31 6 0 -0.799176 10.447465 2.173528 32 1 0 4.004271 12.277156 5.341586 33 1 0 0.202496 12.801424 3.741598 34 1 0 0.990590 7.891372 5.319920 35 1 0 -2.116859 8.940734 4.106684 36 1 0 -2.601545 7.525361 9.093301 37 1 0 -1.107066 6.652380 10.495871 38 1 0 0.479278 5.491782 11.974748 39 1 0 3.115147 4.832490 8.644824 40 1 0 1.510930 5.988565 7.153313 41 1 0 2.005993 8.603589 2.426865 42 1 0 0.500022 10.798171 -0.936135 43 1 0 -1.480906 11.519801 0.459102 44 1 0 -0.954727 10.912425 5.087149 45 1 0 0.066520 9.998302 6.213332 46 1 0 -0.374040 6.444549 3.746412 47 1 0 -2.144335 6.455133 3.667738 48 1 0 -1.193552 7.333041 2.455149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.748529 0.000000 3 F 8.658293 5.427738 0.000000 4 O 4.610776 4.241819 4.790888 0.000000 5 N 5.228155 3.625552 5.583769 2.960038 0.000000 6 N 5.956802 4.914084 5.844992 3.094147 1.348205 7 N 7.353452 4.860557 5.733212 4.752638 2.189910 8 N 2.555232 5.248863 7.429000 2.822641 4.546319 9 N 9.356083 12.689652 13.244364 9.064556 10.514866 10 C 7.146170 5.453071 5.899588 4.200629 2.076589 11 C 6.213694 3.605180 5.511338 4.066898 1.348221 12 C 3.833914 2.988563 5.870893 2.419615 1.439456 13 C 3.938695 2.881464 4.878821 1.403580 2.495766 14 C 2.854836 3.021226 5.842504 2.447931 3.839695 15 C 3.846803 3.910905 5.558990 2.928754 5.050892 16 C 1.737203 4.178852 7.146610 2.959218 4.278795 17 C 1.715500 6.196951 9.496039 4.959999 5.812933 18 C 2.545556 6.282165 8.784735 4.094206 5.415939 19 C 8.197463 11.561900 12.325856 8.020676 9.482850 20 C 3.984725 7.586437 9.505450 4.781654 6.227144 21 C 4.696648 8.697621 10.881319 6.127909 7.276703 22 C 6.072563 9.930337 11.690210 7.013808 8.231323 23 C 6.770099 10.193648 11.271682 6.802669 8.282712 24 C 6.303843 9.270374 9.951415 5.621903 7.381696 25 C 4.989099 7.938394 8.996336 4.476458 6.304747 26 C 5.166108 2.378079 3.625197 2.355162 2.918566 27 C 6.351724 3.627978 2.350239 2.642520 3.636168 28 C 7.515929 4.085017 1.342739 4.029087 4.610481 29 C 7.733591 3.620966 2.352030 4.940518 5.004236 30 C 6.796085 2.348328 3.610530 4.793197 4.507099 31 C 5.472148 1.360805 4.067262 3.681475 3.479178 32 H 8.031605 6.514687 6.371647 4.890524 3.117492 33 H 6.214250 2.955424 5.621240 4.588776 2.133724 34 H 4.111563 4.785164 5.720808 0.976119 3.423490 35 H 2.841273 2.287665 6.147285 3.360032 4.056822 36 H 2.449421 7.075552 10.567113 6.010329 6.675634 37 H 4.414588 8.720472 11.418247 6.647969 7.528311 38 H 6.769573 10.805916 12.750600 8.048044 9.105714 39 H 7.133238 9.709727 9.789900 5.794678 7.706637 40 H 4.935239 7.302666 7.967172 3.591744 5.752086 41 H 6.514944 4.513852 2.595402 2.240677 3.831765 42 H 8.767684 4.510053 2.590783 5.983072 5.968666 43 H 7.219724 2.556572 4.511088 5.761085 5.197847 44 H 3.628147 2.370453 6.347993 3.360187 2.059947 45 H 3.399648 3.934362 6.720738 2.606825 2.048766 46 H 4.328056 4.746175 5.489545 2.588719 5.211462 47 H 3.690576 4.488343 6.515044 3.923885 5.957459 48 H 4.729421 3.627337 4.793458 3.295379 5.217505 6 7 8 9 10 6 N 0.000000 7 N 2.265533 0.000000 8 N 4.793704 6.697721 0.000000 9 N 9.784124 12.010300 7.634195 0.000000 10 C 1.321524 1.358072 6.105722 10.794308 0.000000 11 C 2.205952 1.317643 5.813755 11.806062 2.082336 12 C 2.431976 3.591478 3.366716 10.064549 3.463976 13 C 3.231750 4.444698 2.987390 10.035510 4.263963 14 C 4.648564 5.875882 2.463059 10.033962 5.748558 15 C 5.718673 6.951177 3.096028 10.245565 6.781706 16 C 4.885371 6.459024 1.302764 8.894543 6.128124 17 C 6.194803 7.943211 2.302810 7.766948 7.460936 18 C 5.569450 7.540017 1.377046 6.865832 6.881672 19 C 8.823610 11.065598 6.487098 1.162681 9.890405 20 C 6.077211 8.222574 2.458817 5.397822 7.363399 21 C 7.091101 9.209217 3.740838 4.831875 8.332589 22 C 7.858160 10.041656 4.881942 3.508514 9.043385 23 C 7.745323 9.993730 5.086856 2.594534 8.890811 24 C 6.831331 9.096117 4.236961 3.518778 7.991651 25 C 5.939659 8.173688 2.851202 4.840828 7.184211 26 C 3.764823 4.269485 4.436847 11.383039 4.420385 27 C 4.107632 4.538996 5.200586 11.575001 4.574036 28 C 5.121600 5.014505 6.545535 12.897341 5.301854 29 C 5.772785 5.258409 7.206476 13.972519 5.854930 30 C 5.534018 5.022023 6.680429 13.823423 5.733864 31 C 4.590956 4.525178 5.357020 12.592307 5.048142 32 H 2.098283 2.148767 6.804300 10.738197 1.080645 33 H 3.231283 2.148113 6.188768 12.617212 3.142937 34 H 3.449369 5.363100 1.987146 8.198186 4.685033 35 H 5.095324 5.977569 3.322624 10.953091 6.080441 36 H 7.027560 8.749236 3.345849 7.723647 8.263537 37 H 7.482657 9.484084 4.092382 5.632726 8.712234 38 H 8.734513 10.878289 5.846992 3.481192 9.887577 39 H 7.039333 9.287502 4.873079 3.501520 8.124401 40 H 5.407263 7.605417 2.487251 5.656881 6.644959 41 H 3.966752 4.791932 4.954898 10.779853 4.521667 42 H 6.697052 5.957826 8.277489 14.978422 6.641422 43 H 6.318702 5.572737 7.432737 14.724701 6.444745 44 H 3.275066 3.915669 3.900617 10.847127 4.105056 45 H 2.569516 4.180334 2.764627 9.120078 3.772512 46 H 5.630779 7.090996 2.890630 9.479691 6.730836 47 H 6.667221 7.919173 3.388495 10.403765 7.768828 48 H 5.959551 6.894783 4.107459 11.193372 6.873935 11 12 13 14 15 11 C 0.000000 12 C 2.513817 0.000000 13 C 3.442791 1.555550 0.000000 14 C 4.750612 2.541943 1.568437 0.000000 15 C 5.910668 3.914320 2.561591 1.532812 0.000000 16 C 5.392681 2.895332 2.503633 1.500582 2.487391 17 C 6.977485 4.564514 4.736592 3.911193 4.739744 18 C 6.695881 4.279038 4.240547 3.660410 4.327288 19 C 10.790658 8.968773 8.941364 8.901083 9.151404 20 C 7.558068 5.304044 5.270480 4.916170 5.413028 21 C 8.579259 6.392105 6.543794 6.144323 6.702781 22 C 9.543783 7.485465 7.612929 7.336333 7.797545 23 C 9.610114 7.663471 7.633974 7.522303 7.829778 24 C 8.715206 6.787420 6.579281 6.562541 6.762443 25 C 7.651735 5.562243 5.311265 5.199059 5.468287 26 C 3.317354 2.533806 1.521507 2.523488 3.014949 27 C 3.932543 3.615918 2.528926 3.592445 3.636180 28 C 4.541591 4.761758 3.804993 4.737344 4.639002 29 C 4.660693 5.113368 4.346087 5.092504 5.105934 30 C 4.147832 4.413325 3.845220 4.402345 4.681681 31 C 3.444183 3.118285 2.558644 3.116196 3.672200 32 H 3.125428 4.451347 5.170617 6.669003 7.627641 33 H 1.080149 2.838840 3.679377 4.771631 5.929513 34 H 4.668994 2.677897 1.929669 2.480811 2.996287 35 H 4.737757 2.763235 2.167832 1.092540 2.160026 36 H 7.806324 5.478427 5.778449 4.949104 5.764944 37 H 8.776814 6.569542 6.854875 6.327751 6.999304 38 H 10.393190 8.370507 8.590105 8.277431 8.779713 39 H 9.010681 7.238271 6.911355 7.030459 7.094846 40 H 7.080377 5.037560 4.563281 4.556218 4.692359 41 H 4.355944 3.852587 2.718669 3.832349 3.760740 42 H 5.486937 6.163231 5.429238 6.140929 6.067591 43 H 4.677495 5.085098 4.692589 5.080292 5.411442 44 H 2.667743 1.090028 2.195714 2.712511 4.176528 45 H 3.279942 1.091211 2.165419 2.821487 4.205799 46 H 6.189332 4.198007 2.783562 2.168120 1.091298 47 H 6.821174 4.709461 3.515913 2.173837 1.092272 48 H 5.873909 4.253761 2.819549 2.170004 1.091451 16 17 18 19 20 16 C 0.000000 17 C 2.429732 0.000000 18 C 2.228249 1.371342 0.000000 19 C 7.740207 6.620062 5.703559 0.000000 20 C 3.593116 2.537123 1.468048 4.235557 0.000000 21 C 4.727954 3.015335 2.500582 3.720710 1.401795 22 C 5.981279 4.398881 3.772184 2.454576 2.424045 23 C 6.324415 5.212917 4.271422 1.432138 2.803424 24 C 5.532695 4.956872 3.764042 2.456637 2.425027 25 C 4.147028 3.778544 2.486701 3.723549 1.402339 26 C 3.838564 6.168904 5.728701 10.315414 6.754862 27 C 4.853684 7.186644 6.544023 10.570735 7.379549 28 C 6.103361 8.476808 7.895175 11.912181 8.759508 29 C 6.539511 8.910114 8.523053 12.947595 9.539648 30 C 5.828045 8.116647 7.919893 12.749143 9.071998 31 C 4.488925 6.750620 6.564670 11.499014 7.739586 32 H 6.976791 8.189859 7.515773 9.915653 7.819110 33 H 5.550491 7.207574 7.089808 11.568399 8.101158 34 H 2.471233 4.189744 3.200050 7.129711 3.812077 35 H 2.118878 4.263348 4.335481 9.806537 5.703470 36 H 3.488223 1.079836 2.213215 6.618236 2.941248 37 H 4.843623 2.708664 2.727019 4.584893 2.161667 38 H 6.875269 5.058705 4.647994 2.670167 3.408571 39 H 6.172089 5.901951 4.635173 2.675409 3.409074 40 H 3.757748 4.055324 2.686205 4.597980 2.150398 41 H 4.883291 7.107057 6.281891 9.818722 6.929553 42 H 7.602127 9.977619 9.599428 13.968326 10.610311 43 H 6.465897 8.660575 8.609830 13.632425 9.836827 44 H 3.115079 4.666074 4.694163 9.729980 5.878032 45 H 2.582970 3.773873 3.439229 8.019073 4.376425 46 H 2.766757 4.854062 4.150134 8.422686 4.989780 47 H 2.714032 4.615802 4.396072 9.307065 5.520094 48 H 3.437603 5.764900 5.379458 10.116364 6.456535 21 22 23 24 25 21 C 0.000000 22 C 1.384681 0.000000 23 C 2.412279 1.402300 0.000000 24 C 2.786895 2.423946 1.400451 0.000000 25 C 2.412856 2.787440 2.412501 1.386367 0.000000 26 C 8.051014 9.098381 9.045450 7.917988 6.694264 27 C 8.733084 9.648765 9.398288 8.158439 7.059713 28 C 10.115109 11.033438 10.761723 9.501631 8.425629 29 C 10.858441 11.877405 11.733716 10.529326 9.371330 30 C 10.325587 11.443325 11.461642 10.352007 9.106227 31 C 8.969482 10.108711 10.185140 9.126144 7.850050 32 H 8.733475 9.302245 9.039639 8.160383 7.513054 33 H 9.119688 10.176013 10.331527 9.450199 8.305995 34 H 5.168806 6.054935 5.876065 4.727802 3.530837 35 H 6.827114 8.091919 8.403914 7.525944 6.147429 36 H 2.900861 4.234445 5.283257 5.310811 4.316384 37 H 1.085009 2.132213 3.389778 3.871845 3.401726 38 H 2.149207 1.084566 2.155122 3.404610 3.871978 39 H 3.871431 3.405336 2.154143 1.084555 2.149718 40 H 3.393708 3.870992 3.395552 2.143987 1.083597 41 H 8.299752 9.100121 8.717832 7.426135 6.429664 42 H 11.935337 12.944367 12.773197 11.548869 10.412042 43 H 11.042597 12.213051 12.316008 11.253761 9.975471 44 H 6.870170 8.057392 8.385890 7.600613 6.330385 45 H 5.386974 6.468921 6.709542 5.933404 4.733673 46 H 6.338739 7.301440 7.165038 6.006627 4.796550 47 H 6.706912 7.836177 7.975308 7.011025 5.723570 48 H 7.765681 8.844068 8.820148 7.696516 6.433222 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.408777 1.387675 0.000000 29 C 2.824605 2.429654 1.387220 0.000000 30 C 2.443879 2.788340 2.385908 1.391162 0.000000 31 C 1.395069 2.379733 2.724542 2.393537 1.384453 32 H 5.334869 5.300267 5.968248 6.621732 6.648723 33 H 3.321650 4.104767 4.526644 4.325771 3.579889 34 H 3.190711 3.594382 4.979881 5.864313 5.628417 35 H 2.718812 3.976948 4.922493 4.974112 4.035037 36 H 7.205046 8.250093 9.534818 9.932541 9.088851 37 H 8.368433 9.189020 10.555820 11.184661 10.528454 38 H 10.090499 10.685356 12.072010 12.886731 12.406873 39 H 8.135662 8.191978 9.483883 10.606137 10.570475 40 H 5.850698 6.100377 7.446819 8.443724 8.271293 41 H 2.143921 1.081828 2.149575 3.405632 3.870090 42 H 3.907846 3.403911 2.145426 1.083517 2.165601 43 H 3.409758 3.871471 3.384046 2.166289 1.083752 44 H 2.869381 4.146501 5.122788 5.187574 4.233276 45 H 3.459812 4.444431 5.687384 6.146585 5.478524 46 H 3.365995 3.668442 4.767631 5.497706 5.300588 47 H 4.014412 4.688241 5.603309 5.949385 5.432916 48 H 2.676425 3.122829 3.876607 4.241515 3.918115 31 32 33 34 35 31 C 0.000000 32 H 6.038002 0.000000 33 H 3.000552 4.157922 0.000000 34 H 4.431327 5.321451 5.217356 0.000000 35 H 2.782736 7.079896 4.518586 3.497047 0.000000 36 H 7.724668 8.960565 8.021235 5.222624 5.206203 37 H 9.151987 9.183165 9.227453 5.720641 6.861338 38 H 11.056996 10.122534 11.013275 7.092687 8.974499 39 H 9.419530 8.192983 9.799442 4.992543 8.052718 40 H 7.072244 7.003248 7.730902 2.693095 5.581944 41 H 3.366457 5.097431 4.754255 3.147707 4.464680 42 H 3.388350 7.340092 5.097326 6.915805 5.977304 43 H 2.133991 7.382371 3.905276 6.549911 4.512303 44 H 2.954586 5.149649 2.591908 3.600722 2.489866 45 H 4.155863 4.632385 3.739713 2.468044 3.213030 46 H 4.321810 7.465486 6.382968 2.536028 3.065641 47 H 4.469992 8.631516 6.766719 3.823643 2.524211 48 H 3.151901 7.732604 5.788533 3.645425 2.482889 36 37 38 39 40 36 H 0.000000 37 H 2.227727 0.000000 38 H 4.682911 2.459787 0.000000 39 H 6.335081 4.956355 4.297774 0.000000 40 H 4.799766 4.297354 4.955536 2.476818 0.000000 41 H 8.175167 8.866070 10.157572 7.356250 5.424273 42 H 10.996390 12.266258 13.958836 11.585465 9.465380 43 H 9.579185 11.161016 13.144940 11.526052 9.184667 44 H 5.498497 6.886615 8.881371 8.135510 5.881572 45 H 4.639853 5.559914 7.326186 6.472394 4.364387 46 H 5.892296 6.792328 8.327150 6.226362 3.920204 47 H 5.548979 6.909287 8.764577 7.420681 5.072266 48 H 6.788556 8.069944 9.839276 7.945421 5.585211 41 42 43 44 45 41 H 0.000000 42 H 4.288812 0.000000 43 H 4.953267 2.528145 0.000000 44 H 4.601489 6.197524 4.697296 0.000000 45 H 4.477064 7.207121 6.149850 1.773937 0.000000 46 H 3.473790 6.453236 6.147337 4.700712 4.348441 47 H 4.835375 6.859319 6.032110 4.826733 4.891010 48 H 3.442700 5.135770 4.647121 4.449321 4.776540 46 47 48 46 H 0.000000 47 H 1.772074 0.000000 48 H 1.768723 1.773438 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370452 0.0700429 0.0656215 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9642736081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3124.9103447221 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.046513 -0.007902 -0.004761 Rot= 0.999999 -0.000021 0.000577 -0.001422 Ang= -0.18 deg. B after Tr= -0.028577 -0.005125 -0.004047 Rot= 1.000000 -0.000210 0.000039 0.000664 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 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(RAPFD) = -1794.24098748 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000250036 -0.000420706 -0.000205487 2 9 0.001021898 0.000065103 0.000230786 3 9 -0.000466880 0.000101157 0.000314130 4 8 -0.001825200 -0.002585711 0.000883567 5 7 -0.000022253 -0.000477753 0.000115038 6 7 -0.000880073 0.000427305 0.002167294 7 7 -0.000288370 0.000458756 -0.000458084 8 7 0.000706286 -0.000360906 -0.000062288 9 7 0.000552587 0.001097181 -0.000097197 10 6 -0.000848978 -0.001131782 -0.001708940 11 6 0.001105305 -0.000756413 -0.000210988 12 6 0.001717950 -0.001005777 -0.002161840 13 6 0.000205324 -0.000090851 0.000453930 14 6 0.000574485 -0.000621974 0.000442554 15 6 0.000380611 0.000515663 0.000982180 16 6 0.001627804 -0.000229082 -0.000329379 17 6 -0.000628032 0.000148678 0.000159846 18 6 0.000713453 0.000022156 -0.001020233 19 6 -0.002233889 -0.001284609 -0.000905854 20 6 0.000079513 0.000044012 -0.000532179 21 6 0.000152053 -0.000236067 0.000181643 22 6 0.000477426 -0.000267333 0.000180423 23 6 0.001279183 0.000289206 0.000948795 24 6 -0.000107190 -0.000018060 0.000282999 25 6 -0.000851675 0.000221061 -0.000076335 26 6 0.000105866 0.000229253 0.001322729 27 6 0.000206067 0.000510960 0.000088174 28 6 0.000817170 -0.000541521 -0.000139404 29 6 -0.000384551 0.000090221 0.000030170 30 6 0.000632514 -0.000155483 -0.000151723 31 6 -0.001126936 0.000437236 0.001887297 32 1 0.000281126 0.000117293 0.000068565 33 1 -0.000691779 0.000586632 0.000060830 34 1 0.000089909 0.002561991 -0.001322400 35 1 -0.000716382 0.000515131 -0.000504917 36 1 -0.000466343 -0.000016711 0.000320571 37 1 -0.000074239 0.000280365 0.000433022 38 1 -0.000030974 0.000011000 0.000543529 39 1 0.000519300 -0.000123462 -0.000166227 40 1 -0.000043200 0.000282605 -0.000607994 41 1 0.000572624 -0.000444881 0.000358955 42 1 0.000103877 0.000342341 -0.000718304 43 1 -0.000598082 0.000477054 -0.000396433 44 1 -0.000811524 0.000426950 -0.000880459 45 1 -0.000339111 0.000106848 0.000593740 46 1 0.000488416 0.000085528 0.000376831 47 1 -0.000739717 -0.000134285 0.000113632 48 1 0.000014666 0.000451681 -0.000884565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585711 RMS 0.000755740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545704 RMS 0.000757053 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= -1.65D-03 DEPred=-2.01D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 7.1352D-01 1.3897D+00 Trust test= 8.18D-01 RLast= 4.63D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00281 0.00399 0.00457 0.00577 Eigenvalues --- 0.00955 0.01053 0.01193 0.01208 0.01472 Eigenvalues --- 0.01499 0.01559 0.01757 0.01805 0.02037 Eigenvalues --- 0.02047 0.02120 0.02149 0.02154 0.02173 Eigenvalues --- 0.02176 0.02183 0.02198 0.02207 0.02213 Eigenvalues --- 0.02218 0.02242 0.02268 0.02270 0.02317 Eigenvalues --- 0.02330 0.02354 0.02374 0.02399 0.02485 Eigenvalues --- 0.02526 0.02539 0.04113 0.04345 0.04723 Eigenvalues --- 0.05101 0.05409 0.05597 0.05669 0.05820 Eigenvalues --- 0.05976 0.07117 0.08597 0.09527 0.12898 Eigenvalues --- 0.15828 0.15958 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16051 0.16572 Eigenvalues --- 0.17118 0.17674 0.18274 0.22003 0.22136 Eigenvalues --- 0.22414 0.22967 0.23170 0.23470 0.23698 Eigenvalues --- 0.23977 0.24028 0.24440 0.24891 0.24973 Eigenvalues --- 0.24994 0.24998 0.24999 0.25000 0.25005 Eigenvalues --- 0.25177 0.25894 0.26561 0.28367 0.29658 Eigenvalues --- 0.30340 0.31292 0.31920 0.34788 0.35738 Eigenvalues --- 0.37293 0.38400 0.39378 0.41989 0.42455 Eigenvalues --- 0.42690 0.42924 0.44025 0.45799 0.45864 Eigenvalues --- 0.45967 0.46617 0.46694 0.47168 0.47332 Eigenvalues --- 0.47687 0.47781 0.48541 0.49142 0.49772 Eigenvalues --- 0.49906 0.50526 0.50595 0.51613 0.52408 Eigenvalues --- 0.52785 0.54475 0.54886 0.58043 0.59535 Eigenvalues --- 0.60876 0.61996 0.62244 0.63070 0.63730 Eigenvalues --- 0.64975 0.66240 0.67734 0.68901 0.75061 Eigenvalues --- 0.78769 1.25752 1.38417 RFO step: Lambda=-1.52064067D-03 EMin= 2.12181502D-03 Quartic linear search produced a step of -0.09068. Iteration 1 RMS(Cart)= 0.09033111 RMS(Int)= 0.00229787 Iteration 2 RMS(Cart)= 0.00419321 RMS(Int)= 0.00005931 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00005899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28284 0.00016 -0.00011 0.00091 0.00080 3.28364 R2 3.24182 0.00013 0.00034 -0.00199 -0.00164 3.24018 R3 2.57155 -0.00066 0.00022 -0.00251 -0.00229 2.56925 R4 2.53741 -0.00057 0.00024 -0.00226 -0.00202 2.53539 R5 2.65238 -0.00148 -0.00008 -0.00224 -0.00232 2.65006 R6 1.84460 -0.00242 0.00123 -0.00976 -0.00853 1.83606 R7 2.54774 -0.00074 -0.00029 0.00083 0.00062 2.54836 R8 2.54777 0.00003 0.00007 -0.00045 -0.00030 2.54747 R9 2.72018 -0.00151 0.00005 -0.00365 -0.00359 2.71659 R10 2.49732 0.00015 0.00018 -0.00098 -0.00084 2.49648 R11 2.56638 0.00019 -0.00000 0.00028 0.00017 2.56656 R12 2.48998 -0.00072 -0.00011 -0.00025 -0.00038 2.48961 R13 2.46187 -0.00028 -0.00019 0.00079 0.00060 2.46246 R14 2.60224 -0.00045 -0.00013 0.00014 0.00001 2.60225 R15 2.19715 -0.00025 0.00023 -0.00149 -0.00126 2.19589 R16 2.04212 0.00030 0.00097 -0.00658 -0.00561 2.03651 R17 2.04119 0.00072 0.00093 -0.00584 -0.00491 2.03627 R18 2.93956 -0.00246 -0.00081 -0.00269 -0.00350 2.93607 R19 2.05985 0.00100 0.00071 -0.00406 -0.00335 2.05650 R20 2.06209 0.00049 0.00065 -0.00427 -0.00362 2.05847 R21 2.96392 -0.00137 -0.00033 -0.00248 -0.00281 2.96110 R22 2.87523 -0.00227 -0.00097 -0.00019 -0.00117 2.87407 R23 2.89659 -0.00109 -0.00030 -0.00121 -0.00152 2.89508 R24 2.83569 -0.00092 -0.00021 -0.00113 -0.00134 2.83435 R25 2.06460 0.00098 0.00037 -0.00207 -0.00169 2.06291 R26 2.06225 0.00042 0.00131 -0.00848 -0.00717 2.05508 R27 2.06410 0.00070 0.00110 -0.00650 -0.00540 2.05869 R28 2.06254 0.00097 0.00058 -0.00326 -0.00267 2.05987 R29 2.59146 0.00104 0.00040 -0.00076 -0.00036 2.59110 R30 2.04059 0.00050 0.00123 -0.00779 -0.00657 2.03403 R31 2.77421 -0.00021 0.00017 -0.00165 -0.00148 2.77273 R32 2.70635 -0.00160 -0.00047 0.00019 -0.00028 2.70607 R33 2.64901 0.00102 0.00046 -0.00110 -0.00064 2.64837 R34 2.65004 -0.00058 -0.00027 0.00061 0.00034 2.65038 R35 2.61667 0.00052 0.00029 -0.00084 -0.00055 2.61612 R36 2.05037 0.00033 0.00078 -0.00533 -0.00455 2.04582 R37 2.64996 -0.00013 -0.00000 -0.00023 -0.00023 2.64973 R38 2.04953 0.00053 0.00085 -0.00548 -0.00464 2.04489 R39 2.64647 0.00022 -0.00016 0.00133 0.00117 2.64764 R40 2.61985 0.00038 0.00054 -0.00282 -0.00228 2.61757 R41 2.04951 0.00055 0.00080 -0.00522 -0.00442 2.04510 R42 2.04770 0.00061 0.00095 -0.00606 -0.00511 2.04259 R43 2.63367 0.00021 -0.00008 0.00094 0.00086 2.63453 R44 2.63630 -0.00039 -0.00006 -0.00047 -0.00053 2.63576 R45 2.62232 0.00028 0.00012 -0.00034 -0.00022 2.62211 R46 2.04436 0.00081 0.00117 -0.00686 -0.00569 2.03867 R47 2.62147 0.00099 0.00016 0.00061 0.00076 2.62223 R48 2.62891 0.00047 0.00038 -0.00158 -0.00120 2.62771 R49 2.04755 0.00079 0.00117 -0.00685 -0.00568 2.04187 R50 2.61624 0.00083 0.00035 -0.00079 -0.00044 2.61580 R51 2.04799 0.00086 0.00071 -0.00440 -0.00369 2.04431 A1 1.56120 0.00002 0.00014 -0.00084 -0.00070 1.56050 A2 1.86737 -0.00173 -0.00011 -0.00824 -0.00836 1.85901 A3 1.91621 0.00061 0.00017 0.00031 0.00023 1.91643 A4 2.11961 0.00015 0.00009 -0.00118 -0.00168 2.11793 A5 2.24714 -0.00076 -0.00051 -0.00064 -0.00174 2.24540 A6 1.78232 -0.00087 -0.00030 -0.00079 -0.00091 1.78142 A7 1.78352 -0.00061 -0.00027 -0.00051 -0.00080 1.78272 A8 1.96307 -0.00023 0.00020 -0.00272 -0.00252 1.96055 A9 2.01479 0.00075 0.00029 0.00097 0.00120 2.01600 A10 2.11902 -0.00031 -0.00009 -0.00061 -0.00073 2.11829 A11 2.14937 -0.00044 -0.00021 -0.00032 -0.00056 2.14881 A12 1.92785 0.00014 0.00008 0.00009 0.00032 1.92818 A13 2.13943 0.00001 0.00009 -0.00063 -0.00061 2.13882 A14 2.21587 -0.00016 -0.00021 0.00058 0.00030 2.21618 A15 1.96914 -0.00283 -0.00060 -0.00847 -0.00912 1.96002 A16 1.88947 0.00094 0.00005 -0.00436 -0.00441 1.88506 A17 1.87289 0.00091 -0.00013 0.01055 0.01043 1.88333 A18 1.93668 -0.00022 -0.00049 -0.00618 -0.00675 1.92993 A19 1.89410 0.00156 0.00050 0.01044 0.01097 1.90507 A20 1.89950 -0.00028 0.00072 -0.00127 -0.00052 1.89899 A21 1.91287 0.00144 0.00037 0.00674 0.00713 1.92000 A22 1.93355 -0.00218 -0.00044 -0.00520 -0.00566 1.92788 A23 1.87069 0.00103 0.00010 0.00527 0.00540 1.87609 A24 1.90092 0.00151 0.00057 0.00304 0.00361 1.90453 A25 1.93485 -0.00355 -0.00139 -0.01382 -0.01520 1.91965 A26 1.91110 0.00167 0.00075 0.00378 0.00453 1.91563 A27 1.94381 -0.00015 -0.00046 -0.00312 -0.00359 1.94022 A28 1.90779 -0.00062 -0.00107 -0.00082 -0.00191 1.90588 A29 1.88091 0.00045 0.00108 0.00066 0.00173 1.88264 A30 1.92275 -0.00018 -0.00046 -0.00326 -0.00372 1.91904 A31 1.91257 -0.00020 0.00017 -0.00034 -0.00016 1.91241 A32 1.89492 0.00073 0.00079 0.00726 0.00804 1.90296 A33 1.92498 -0.00054 -0.00117 0.00506 0.00389 1.92887 A34 1.93188 -0.00017 -0.00027 0.00086 0.00058 1.93247 A35 1.92743 -0.00018 -0.00022 0.00031 0.00009 1.92751 A36 1.89360 0.00042 -0.00005 0.00245 0.00240 1.89599 A37 1.88939 0.00034 0.00058 -0.00243 -0.00185 1.88755 A38 1.89554 0.00016 0.00117 -0.00645 -0.00528 1.89026 A39 1.98318 0.00035 -0.00005 0.00151 0.00145 1.98464 A40 2.15614 0.00049 -0.00017 0.00301 0.00283 2.15898 A41 2.14319 -0.00083 0.00025 -0.00430 -0.00406 2.13912 A42 1.93054 -0.00051 -0.00032 0.00061 0.00028 1.93082 A43 2.10635 0.00002 0.00046 -0.00343 -0.00299 2.10336 A44 2.24621 0.00049 -0.00013 0.00270 0.00255 2.24877 A45 1.98676 0.00038 0.00002 0.00147 0.00150 1.98826 A46 2.08664 -0.00150 -0.00122 0.00278 0.00155 2.08819 A47 2.20978 0.00112 0.00120 -0.00427 -0.00307 2.20670 A48 2.11552 0.00177 0.00123 -0.00215 -0.00091 2.11460 A49 2.09531 -0.00186 -0.00138 0.00268 0.00131 2.09662 A50 2.07236 0.00009 0.00014 -0.00053 -0.00041 2.07195 A51 2.11011 -0.00011 -0.00011 0.00035 0.00023 2.11033 A52 2.09803 0.00034 0.00024 -0.00012 0.00012 2.09815 A53 2.07504 -0.00023 -0.00013 -0.00025 -0.00039 2.07465 A54 2.09248 -0.00025 -0.00021 0.00059 0.00037 2.09286 A55 2.10353 0.00016 -0.00001 0.00044 0.00043 2.10396 A56 2.08717 0.00008 0.00022 -0.00103 -0.00081 2.08637 A57 2.09416 -0.00018 -0.00017 0.00099 0.00083 2.09499 A58 2.09934 -0.00010 -0.00021 0.00045 0.00024 2.09958 A59 2.08968 0.00028 0.00038 -0.00145 -0.00109 2.08860 A60 2.09301 -0.00002 -0.00017 0.00080 0.00062 2.09363 A61 2.08830 -0.00001 0.00017 -0.00097 -0.00079 2.08751 A62 2.10187 0.00003 0.00000 0.00017 0.00018 2.10204 A63 2.10872 0.00000 -0.00005 0.00028 0.00022 2.10893 A64 2.08073 -0.00026 0.00007 -0.00150 -0.00143 2.07931 A65 2.09371 0.00026 -0.00002 0.00122 0.00121 2.09492 A66 2.09921 0.00100 0.00060 -0.00037 0.00020 2.09940 A67 2.13929 -0.00186 -0.00080 -0.00118 -0.00202 2.13727 A68 2.04469 0.00086 0.00018 0.00153 0.00169 2.04638 A69 2.09447 -0.00046 -0.00064 0.00218 0.00155 2.09601 A70 2.08522 0.00020 0.00062 -0.00308 -0.00245 2.08277 A71 2.10344 0.00026 0.00002 0.00086 0.00088 2.10432 A72 2.07337 -0.00006 -0.00047 0.00261 0.00214 2.07551 A73 2.07652 0.00002 -0.00031 0.00193 0.00162 2.07814 A74 2.13329 0.00004 0.00078 -0.00453 -0.00375 2.12954 A75 2.06561 -0.00002 -0.00032 0.00219 0.00185 2.06746 A76 2.09493 0.00005 0.00062 -0.00352 -0.00292 2.09201 A77 2.12264 -0.00003 -0.00030 0.00130 0.00098 2.12362 A78 2.07976 -0.00009 -0.00042 0.00250 0.00208 2.08185 A79 2.12347 -0.00003 0.00048 -0.00303 -0.00255 2.12093 A80 2.07994 0.00012 -0.00007 0.00054 0.00047 2.08041 A81 2.08192 -0.00048 -0.00053 0.00164 0.00112 2.08304 A82 2.05265 0.00080 0.00008 0.00218 0.00226 2.05491 A83 2.14854 -0.00033 0.00041 -0.00386 -0.00344 2.14510 A84 3.17019 -0.00245 0.00505 -0.06560 -0.06055 3.10964 A85 3.13036 0.00073 0.00085 0.02170 0.02255 3.15291 D1 -0.00608 0.00016 0.00068 0.00356 0.00424 -0.00184 D2 -3.10915 0.00000 -0.00016 -0.00252 -0.00270 -3.11185 D3 0.00615 -0.00008 -0.00018 -0.00300 -0.00317 0.00298 D4 -3.12256 0.00001 -0.00114 0.00654 0.00538 -3.11718 D5 1.29893 0.00068 0.00849 -0.08199 -0.07352 1.22541 D6 -0.79915 -0.00075 0.00782 -0.08683 -0.07902 -0.87817 D7 -2.88324 -0.00216 0.00709 -0.09167 -0.08456 -2.96780 D8 0.01220 -0.00080 -0.00366 -0.00476 -0.00841 0.00379 D9 3.13253 -0.00113 0.00514 -0.07378 -0.06868 3.06385 D10 -0.01028 0.00058 0.00334 -0.00120 0.00212 -0.00816 D11 3.12364 0.00037 0.00109 0.00402 0.00510 3.12874 D12 -3.12862 0.00092 -0.00626 0.07431 0.06805 -3.06057 D13 0.00530 0.00071 -0.00851 0.07953 0.07102 0.07633 D14 -1.42602 -0.00097 -0.00696 0.01018 0.00322 -1.42280 D15 2.70690 0.00053 -0.00598 0.02687 0.02085 2.72775 D16 0.65938 -0.00012 -0.00678 0.02502 0.01821 0.67759 D17 1.68993 -0.00134 0.00363 -0.07308 -0.06941 1.62052 D18 -0.46034 0.00015 0.00461 -0.05640 -0.05178 -0.51212 D19 -2.50786 -0.00049 0.00381 -0.05825 -0.05441 -2.56227 D20 -0.01074 0.00079 0.00298 0.00943 0.01240 0.00166 D21 3.13359 0.00014 0.00166 -0.00600 -0.00434 3.12925 D22 0.00491 -0.00046 -0.00109 -0.01018 -0.01126 -0.00635 D23 -3.13947 0.00020 0.00025 0.00555 0.00580 -3.13367 D24 0.00336 -0.00009 -0.00137 0.00641 0.00503 0.00840 D25 -3.13014 0.00013 0.00099 0.00091 0.00189 -3.12824 D26 0.00423 -0.00020 -0.00099 -0.00310 -0.00409 0.00014 D27 3.10763 -0.00001 -0.00016 0.00311 0.00294 3.11057 D28 0.00068 0.00014 0.00086 0.00072 0.00158 0.00225 D29 3.13866 0.00009 0.00140 -0.00470 -0.00331 3.13535 D30 1.15176 0.00070 0.00820 -0.03761 -0.02945 1.12231 D31 -3.01356 -0.00014 0.00825 -0.03793 -0.02970 -3.04327 D32 -0.90975 0.00069 0.00868 -0.03990 -0.03123 -0.94098 D33 -3.00762 -0.00025 0.00749 -0.05379 -0.04629 -3.05391 D34 -0.88976 -0.00109 0.00754 -0.05411 -0.04654 -0.93630 D35 1.21405 -0.00026 0.00797 -0.05608 -0.04807 1.16598 D36 -0.92133 0.00026 0.00840 -0.05250 -0.04412 -0.96545 D37 1.19653 -0.00058 0.00845 -0.05282 -0.04437 1.15216 D38 -2.98285 0.00025 0.00888 -0.05478 -0.04590 -3.02874 D39 -0.98442 -0.00002 -0.00402 -0.06398 -0.06799 -1.05242 D40 1.14422 -0.00077 -0.00559 -0.07069 -0.07628 1.06794 D41 -3.08268 0.00002 -0.00464 -0.06211 -0.06675 3.13375 D42 -3.08962 -0.00142 -0.00456 -0.07104 -0.07561 3.11796 D43 -0.96097 -0.00216 -0.00614 -0.07775 -0.08390 -1.04487 D44 1.09531 -0.00138 -0.00519 -0.06918 -0.07437 1.02094 D45 1.07520 0.00096 -0.00369 -0.05830 -0.06199 1.01321 D46 -3.07934 0.00021 -0.00527 -0.06501 -0.07028 3.13357 D47 -1.02306 0.00100 -0.00431 -0.05644 -0.06075 -1.08381 D48 0.02277 -0.00022 0.00169 0.05244 0.05414 0.07691 D49 -3.11679 0.00024 0.00367 0.06647 0.07014 -3.04665 D50 2.10974 0.00013 0.00141 0.05596 0.05736 2.16711 D51 -1.02981 0.00059 0.00339 0.06998 0.07336 -0.95645 D52 -2.07568 0.00085 0.00172 0.05345 0.05517 -2.02051 D53 1.06795 0.00131 0.00371 0.06747 0.07117 1.13912 D54 1.00716 -0.00046 -0.00034 -0.00183 -0.00217 1.00499 D55 3.10291 -0.00039 -0.00133 0.00508 0.00376 3.10667 D56 -1.08049 -0.00042 -0.00019 -0.00224 -0.00242 -1.08291 D57 -1.11280 0.00055 0.00161 0.00353 0.00514 -1.10766 D58 0.98295 0.00061 0.00063 0.01044 0.01107 0.99402 D59 3.08273 0.00058 0.00177 0.00312 0.00489 3.08763 D60 3.08665 -0.00011 0.00082 -0.00318 -0.00236 3.08428 D61 -1.10079 -0.00005 -0.00016 0.00373 0.00356 -1.09722 D62 0.99899 -0.00008 0.00098 -0.00359 -0.00261 0.99638 D63 2.15138 0.00075 -0.00310 0.05561 0.05250 2.20388 D64 -0.94823 0.00055 -0.00401 0.04883 0.04482 -0.90341 D65 -1.99054 0.00004 -0.00466 0.04904 0.04438 -1.94616 D66 1.19304 -0.00016 -0.00557 0.04227 0.03670 1.22974 D67 0.10391 0.00014 -0.00424 0.05116 0.04692 0.15082 D68 -2.99570 -0.00006 -0.00515 0.04439 0.03924 -2.95647 D69 -0.00523 -0.00001 -0.00033 0.00196 0.00163 -0.00359 D70 3.14027 0.00004 -0.00093 0.00783 0.00690 -3.13601 D71 3.12218 -0.00012 0.00074 -0.00861 -0.00788 3.11430 D72 -0.01551 -0.00006 0.00014 -0.00275 -0.00261 -0.01812 D73 3.06365 -0.00026 0.00100 -0.02220 -0.02121 3.04244 D74 -0.07852 -0.00022 0.00219 -0.02781 -0.02562 -0.10414 D75 -0.08205 -0.00032 0.00162 -0.02837 -0.02675 -0.10880 D76 3.05897 -0.00028 0.00282 -0.03398 -0.03116 3.02781 D77 -3.14080 -0.00003 0.00295 -0.01945 -0.01651 3.12587 D78 -0.00289 -0.00015 0.00343 -0.02662 -0.02320 -0.02609 D79 0.00136 -0.00007 0.00176 -0.01391 -0.01216 -0.01080 D80 3.13927 -0.00019 0.00223 -0.02108 -0.01884 3.12042 D81 3.13864 0.00005 -0.00272 0.01862 0.01588 -3.12866 D82 -0.00993 0.00006 -0.00269 0.01895 0.01625 0.00632 D83 -0.00351 0.00009 -0.00157 0.01314 0.01158 0.00806 D84 3.13110 0.00010 -0.00153 0.01347 0.01195 -3.14014 D85 0.00177 -0.00002 -0.00033 0.00225 0.00191 0.00368 D86 -3.14158 -0.00003 -0.00051 0.00160 0.00109 -3.14049 D87 -3.13619 0.00010 -0.00081 0.00932 0.00851 -3.12768 D88 0.00365 0.00008 -0.00098 0.00868 0.00769 0.01134 D89 3.14026 0.00010 -0.00251 0.01648 0.01397 -3.12896 D90 -0.00279 0.00010 -0.00130 0.01040 0.00910 0.00631 D91 0.00041 0.00011 -0.00234 0.01711 0.01477 0.01518 D92 3.14054 0.00011 -0.00113 0.01104 0.00990 -3.13274 D93 3.14079 -0.00008 0.00270 -0.01725 -0.01454 3.12625 D94 0.00186 -0.00009 0.00274 -0.01884 -0.01610 -0.01424 D95 0.00066 -0.00008 0.00149 -0.01115 -0.00966 -0.00900 D96 -3.13827 -0.00009 0.00153 -0.01275 -0.01122 3.13369 D97 0.00251 -0.00001 -0.00004 -0.00072 -0.00076 0.00175 D98 -3.13205 -0.00002 -0.00008 -0.00104 -0.00112 -3.13317 D99 3.14143 0.00000 -0.00008 0.00089 0.00081 -3.14095 D100 0.00687 -0.00001 -0.00012 0.00057 0.00044 0.00731 D101 -3.13812 0.00013 0.00063 0.00524 0.00587 -3.13225 D102 -0.00799 0.00024 0.00204 0.00166 0.00370 -0.00429 D103 0.00154 -0.00031 -0.00126 -0.00804 -0.00932 -0.00778 D104 3.13167 -0.00020 0.00015 -0.01163 -0.01148 3.12018 D105 0.01389 0.00016 0.00129 -0.00661 -0.00533 0.00856 D106 -3.14149 -0.00022 -0.00054 -0.00944 -0.00999 3.13170 D107 -3.12572 0.00060 0.00321 0.00700 0.01021 -3.11551 D108 0.00208 0.00022 0.00138 0.00418 0.00555 0.00763 D109 3.13959 0.00014 0.00017 0.00534 0.00551 -3.13809 D110 -0.00515 0.00019 0.00036 0.00648 0.00684 0.00168 D111 0.00958 0.00002 -0.00126 0.00899 0.00772 0.01730 D112 -3.13516 0.00008 -0.00107 0.01013 0.00905 -3.12611 D113 -3.13974 0.00009 0.00070 0.00062 0.00132 -3.13842 D114 -0.00092 -0.00007 0.00161 -0.01199 -0.01037 -0.01129 D115 0.00500 0.00004 0.00051 -0.00052 -0.00001 0.00499 D116 -3.13936 -0.00012 0.00142 -0.01314 -0.01171 3.13212 D117 -0.00134 -0.00013 -0.00042 -0.00346 -0.00389 -0.00522 D118 3.13569 -0.00018 -0.00128 -0.00069 -0.00198 3.13371 D119 -3.14012 0.00003 -0.00134 0.00937 0.00804 -3.13208 D120 -0.00309 -0.00002 -0.00220 0.01214 0.00994 0.00685 D121 3.12583 -0.00038 -0.00234 -0.00117 -0.00352 3.12231 D122 -0.00219 0.00000 -0.00054 0.00161 0.00107 -0.00111 D123 -0.01131 -0.00033 -0.00151 -0.00386 -0.00537 -0.01669 D124 -3.13933 0.00005 0.00030 -0.00108 -0.00078 -3.14011 Item Value Threshold Converged? Maximum Force 0.003546 0.000002 NO RMS Force 0.000757 0.000001 NO Maximum Displacement 0.332509 0.000006 NO RMS Displacement 0.090707 0.000004 NO Predicted change in Energy=-9.121371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886896 8.214670 6.808956 2 9 0 -1.799817 10.985637 2.883195 3 9 0 2.426819 9.106003 0.040098 4 8 0 1.109570 8.433357 4.606855 5 7 0 0.998447 11.345215 4.988400 6 7 0 2.185933 11.129738 5.590055 7 7 0 2.303517 12.919805 4.205486 8 7 0 -0.506446 7.330511 6.508719 9 7 0 3.652683 3.868125 11.890686 10 6 0 2.930508 12.097724 5.086211 11 6 0 1.089805 12.408970 4.165384 12 6 0 -0.109203 10.448525 5.177152 13 6 0 -0.016030 9.195777 4.262864 14 6 0 -1.322772 8.345823 4.422034 15 6 0 -1.294820 7.112830 3.513191 16 6 0 -1.464770 7.923004 5.854055 17 6 0 -2.112727 7.483846 8.153023 18 6 0 -0.848891 7.071587 7.817136 19 6 0 2.876048 4.395889 11.206155 20 6 0 0.111845 6.399711 8.699428 21 6 0 -0.155560 6.225897 10.064112 22 6 0 0.746330 5.574851 10.888292 23 6 0 1.948274 5.083360 10.359267 24 6 0 2.231533 5.261972 8.998802 25 6 0 1.320858 5.912006 8.182230 26 6 0 0.146516 9.621988 2.811993 27 6 0 1.228585 9.164029 2.061653 28 6 0 1.378992 9.564272 0.741614 29 6 0 0.478219 10.421407 0.125636 30 6 0 -0.601013 10.891705 0.865664 31 6 0 -0.746312 10.488779 2.181947 32 1 0 3.961243 12.221124 5.375592 33 1 0 0.260017 12.755523 3.571697 34 1 0 0.920358 8.037084 5.473560 35 1 0 -2.169587 8.979772 4.152404 36 1 0 -2.628680 7.382310 9.092189 37 1 0 -1.072386 6.610081 10.492896 38 1 0 0.533376 5.443019 11.941020 39 1 0 3.162806 4.888706 8.593092 40 1 0 1.534677 6.043569 7.130895 41 1 0 1.950891 8.507956 2.521749 42 1 0 0.633829 10.717609 -0.901768 43 1 0 -1.328985 11.567554 0.437205 44 1 0 -1.026081 10.999920 4.978167 45 1 0 -0.109436 10.131224 6.219210 46 1 0 -0.423648 6.499104 3.730133 47 1 0 -2.190236 6.508804 3.655328 48 1 0 -1.246746 7.412639 2.466299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926622 0.000000 3 F 8.651444 5.429611 0.000000 4 O 4.568240 4.236705 4.800298 0.000000 5 N 5.311368 3.520151 5.616050 2.938851 0.000000 6 N 5.976365 4.820173 5.912323 3.065243 1.348534 7 N 7.473737 4.725126 5.648960 4.659917 2.189862 8 N 2.557034 5.308218 7.321165 2.728528 4.549057 9 N 9.353209 12.709195 13.014397 8.964539 10.516340 10 C 7.203343 5.335353 5.887899 4.119852 2.075741 11 C 6.355689 3.466959 5.451163 4.000099 1.348064 12 C 3.920264 2.899811 5.884139 2.423128 1.437556 13 C 3.960685 2.879059 4.879275 1.402352 2.485086 14 C 2.856760 3.092606 5.817102 2.440924 3.834733 15 C 3.822411 3.956078 5.466782 2.953131 5.034719 16 C 1.737627 4.279951 7.095494 2.905717 4.304454 17 C 1.714630 6.334945 9.437076 4.884678 5.882551 18 C 2.544902 6.369287 8.680521 3.999487 5.447780 19 C 8.193288 11.600007 12.127151 7.935512 9.512045 20 C 3.982512 7.649427 9.363071 4.677641 6.246263 21 C 4.691636 8.770648 10.744512 6.021220 7.300822 22 C 6.067121 9.992049 11.531539 6.910822 8.256476 23 C 6.766733 10.236050 11.085842 6.709408 8.304169 24 C 6.301759 9.295848 9.750543 5.532241 7.389836 25 C 4.989322 7.972460 8.815842 4.380087 6.310646 26 C 5.211320 2.377566 3.626213 2.358357 2.903799 27 C 6.354160 3.628278 2.350705 2.650679 3.657374 28 C 7.538691 4.087967 1.341669 4.036291 4.620798 29 C 7.801311 3.621041 2.352583 4.942901 4.977001 30 C 6.907569 2.348699 3.610825 4.792294 4.445323 31 C 5.582373 1.359591 4.070424 3.680929 3.413772 32 H 8.062457 6.397522 6.365998 4.803142 3.113727 33 H 6.403300 2.801687 5.521433 4.524866 2.131031 34 H 4.038564 4.775280 5.738860 0.971602 3.344430 35 H 2.856078 2.402314 6.168788 3.355289 4.041119 36 H 2.443901 7.226519 10.510449 5.932743 6.760307 37 H 4.408919 8.808076 11.301993 6.536877 7.550452 38 H 6.761537 10.872378 12.595019 7.941291 9.131875 39 H 7.130502 9.716126 9.564568 5.715804 7.704853 40 H 4.936358 7.320235 7.775206 3.501797 5.743282 41 H 6.470730 4.509696 2.596682 2.249678 3.878345 42 H 8.838296 4.507817 2.588281 5.982395 5.934721 43 H 7.366691 2.557963 4.508103 5.758101 5.116615 44 H 3.817334 2.233333 6.316166 3.359482 2.053788 45 H 3.425677 3.836197 6.757595 2.639776 2.053308 46 H 4.299989 4.768660 5.342045 2.619300 5.204843 47 H 3.652490 4.559676 6.413464 3.936753 5.944380 48 H 4.710840 3.639506 4.716886 3.343063 5.183343 6 7 8 9 10 6 N 0.000000 7 N 2.266097 0.000000 8 N 4.746260 6.666407 0.000000 9 N 9.725242 11.950542 7.632303 0.000000 10 C 1.321078 1.358165 6.046694 10.702744 0.000000 11 C 2.206269 1.317443 5.816355 11.798080 2.081583 12 C 2.429443 3.587837 3.413633 10.125463 3.459476 13 C 3.217187 4.387708 2.960335 10.001350 4.216787 14 C 4.628766 5.841077 2.459980 10.029242 5.710367 15 C 5.706537 6.866459 3.105173 10.256135 6.721381 16 C 4.866259 6.471923 1.303080 8.892203 6.110347 17 C 6.191915 8.039645 2.303776 7.764246 7.491824 18 C 5.535218 7.561967 1.377050 6.864411 6.855937 19 C 8.795542 11.045103 6.489929 1.162015 9.837426 20 C 6.028532 8.216481 2.459243 5.397276 7.312151 21 C 7.038993 9.229245 3.739534 4.837166 8.293471 22 C 7.810284 10.051521 4.881849 3.516333 8.999036 23 C 7.704580 9.970210 5.089407 2.593656 8.830131 24 C 6.786186 9.034571 4.239800 3.510764 7.907240 25 C 5.890030 8.117226 2.855142 4.833995 7.102071 26 C 3.761671 4.179722 4.398069 11.305875 4.364854 27 C 4.150922 4.456159 5.113562 11.425093 4.544344 28 C 5.158413 4.910475 6.465606 12.724684 5.263184 29 C 5.768700 5.120438 7.160094 13.836153 5.781960 30 C 5.490319 4.868665 6.673464 13.746844 5.633750 31 C 4.541376 4.393865 5.362196 12.547662 4.954034 32 H 2.094956 2.146010 6.720292 10.597842 1.077675 33 H 3.228947 2.145825 6.216456 12.637310 3.139741 34 H 3.343615 5.230880 1.899097 8.125597 4.547477 35 H 5.065546 5.961152 3.322397 10.950286 6.050173 36 H 7.034817 8.880894 3.343782 7.722474 8.317906 37 H 7.421711 9.525800 4.088151 5.639008 8.681569 38 H 8.683575 10.902945 5.844121 3.494696 9.849861 39 H 6.994497 9.191736 4.875493 3.486501 8.020107 40 H 5.354199 7.512108 2.491888 5.645716 6.540786 41 H 4.042709 4.735371 4.829163 10.592503 4.519132 42 H 6.687499 5.807027 8.227270 14.821463 6.560132 43 H 6.252856 5.405885 7.449321 14.672439 6.327529 44 H 3.272353 3.920359 4.009635 10.978900 4.107487 45 H 2.581005 4.201620 2.843488 9.249086 3.793688 46 H 5.631341 6.992052 2.901487 9.493848 6.665873 47 H 6.651846 7.848403 3.413530 10.437145 7.713979 48 H 5.946257 6.779235 4.110468 11.197636 6.801722 11 12 13 14 15 11 C 0.000000 12 C 2.510904 0.000000 13 C 3.399557 1.553700 0.000000 14 C 4.732395 2.542500 1.566949 0.000000 15 C 5.844732 3.911690 2.556556 1.532009 0.000000 16 C 5.431515 2.945168 2.500136 1.499874 2.482923 17 C 7.100304 4.653948 4.739216 3.909898 4.725956 18 C 6.751407 4.349755 4.223587 3.657179 4.327181 19 C 10.815387 9.049586 8.922574 8.902604 9.162947 20 C 7.591123 5.371051 5.245706 4.913407 5.420728 21 C 8.635758 6.458724 6.518752 6.139178 6.708138 22 C 9.592740 7.556571 7.588715 7.332937 7.805369 23 C 9.631497 7.737734 7.611609 7.522908 7.842522 24 C 8.703164 6.854517 6.554043 6.564300 6.778847 25 C 7.641923 5.626329 5.285059 5.201088 5.484858 26 C 3.238631 2.518439 1.520890 2.525795 2.977416 27 C 3.869701 3.625733 2.528914 3.570754 3.561173 28 C 4.460733 4.761368 3.805402 4.725425 4.565137 29 C 4.543567 5.085628 4.343168 5.100065 5.056272 30 C 4.006134 4.362019 3.841790 4.432857 4.665905 31 C 3.315491 3.062479 2.556439 3.153182 3.670164 32 H 3.121706 4.444099 5.119531 6.621786 7.562368 33 H 1.077548 2.834792 3.636717 4.761696 5.853284 34 H 4.566555 2.638731 1.919681 2.496529 3.099081 35 H 4.731089 2.729931 2.167179 1.091644 2.158538 36 H 7.960393 5.574671 5.782471 4.944097 5.742562 37 H 8.850966 6.627105 6.827519 6.319087 7.001322 38 H 10.454406 8.439071 8.563826 8.270834 8.784012 39 H 8.969744 7.299745 6.885254 7.033477 7.114952 40 H 7.036370 5.091473 4.535054 4.561066 4.715629 41 H 4.319829 3.880846 2.715393 3.788700 3.669329 42 H 5.361402 6.130070 5.423257 6.147888 6.017141 43 H 4.523035 5.020676 4.688800 5.124300 5.413634 44 H 2.668897 1.088253 2.187874 2.727918 4.162672 45 H 3.293100 1.089296 2.170501 2.808857 4.223550 46 H 6.116086 4.217899 2.778848 2.167377 1.087503 47 H 6.769844 4.708296 3.509429 2.171398 1.089413 48 H 5.771455 4.226030 2.814585 2.168298 1.090037 16 17 18 19 20 16 C 0.000000 17 C 2.428572 0.000000 18 C 2.226636 1.371152 0.000000 19 C 7.741332 6.613998 5.702629 0.000000 20 C 3.591975 2.534290 1.467266 4.235541 0.000000 21 C 4.724276 3.010847 2.498959 3.720731 1.401456 22 C 5.978823 4.393195 3.770537 2.454932 2.423653 23 C 6.325297 5.207838 4.270786 1.431992 2.803626 24 C 5.534725 4.952239 3.762985 2.457214 2.424285 25 C 4.150209 3.776379 2.487113 3.723083 1.402521 26 C 3.838871 6.180811 5.704984 10.257895 6.711644 27 C 4.814209 7.147878 6.466823 10.443716 7.276580 28 C 6.076001 8.452766 7.825596 11.766902 8.657188 29 C 6.544617 8.932032 8.493627 12.838783 9.477245 30 C 5.868842 8.185620 7.935850 12.696903 9.058368 31 C 4.536932 6.822789 6.591136 11.475240 7.741735 32 H 6.938615 8.188347 7.457631 9.818727 7.730110 33 H 5.615807 7.376248 7.180568 11.619468 8.167736 34 H 2.417979 4.084751 3.091080 7.067225 3.706873 35 H 2.123474 4.271531 4.337703 9.809476 5.704128 36 H 3.483181 1.076360 2.211325 6.609811 2.937726 37 H 4.837002 2.705695 2.724451 4.582741 2.159441 38 H 6.869793 5.051313 4.644277 2.669198 3.406005 39 H 6.174443 5.895732 4.632579 2.674546 3.406289 40 H 3.762882 4.052493 2.684985 4.595853 2.147460 41 H 4.807616 7.019475 6.159794 9.653182 6.781630 42 H 7.606252 9.999501 9.566150 13.841729 10.540382 43 H 6.530195 8.764973 8.654917 13.604608 9.851239 44 H 3.229093 4.860379 4.850046 9.880672 6.025328 45 H 2.616582 3.842058 3.530090 8.165586 4.486048 46 H 2.760881 4.835768 4.148754 8.438152 4.999052 47 H 2.713054 4.602822 4.408693 9.335236 5.545667 48 H 3.432913 5.752722 5.376436 10.123403 6.459387 21 22 23 24 25 21 C 0.000000 22 C 1.384391 0.000000 23 C 2.412183 1.402178 0.000000 24 C 2.786081 2.423612 1.401071 0.000000 25 C 2.412430 2.786849 2.412425 1.385159 0.000000 26 C 8.013608 9.053491 8.989261 7.850710 6.631930 27 C 8.636424 9.540667 9.274708 8.022219 6.931495 28 C 10.020407 10.921118 10.625531 9.349748 8.288860 29 C 10.806354 11.806598 11.635420 10.412827 9.271108 30 C 10.323741 11.425294 11.417716 10.289080 9.056662 31 C 8.980516 10.108170 10.166017 9.091567 7.824541 32 H 8.652920 9.214037 8.935140 8.034261 7.392822 33 H 9.217384 10.263094 10.381878 9.460109 8.319622 34 H 5.050858 5.950815 5.800968 4.674159 3.466014 35 H 6.825571 8.091245 8.406186 7.528577 6.150926 36 H 2.897973 4.228899 5.276284 5.303417 4.311458 37 H 1.082601 2.129734 3.387200 3.868540 3.399133 38 H 2.147165 1.082111 2.152495 3.401934 3.868925 39 H 3.868272 3.402660 2.152290 1.082218 2.146793 40 H 3.390266 3.867715 3.393442 2.141397 1.080894 41 H 8.156725 8.947241 8.553043 7.250338 6.259149 42 H 11.876410 12.863364 12.660309 11.416563 10.299749 43 H 11.071926 12.224755 12.297663 11.213323 9.949488 44 H 7.029647 8.215984 8.532802 7.726682 6.454534 45 H 5.480600 6.579756 6.845084 6.075844 4.868366 46 H 6.345533 7.311794 7.181626 6.028214 4.817588 47 H 6.729966 7.862026 8.006369 7.046939 5.759930 48 H 7.766968 8.847586 8.827946 7.706971 6.443319 26 27 28 29 30 26 C 0.000000 27 C 1.394133 0.000000 28 C 2.410144 1.387559 0.000000 29 C 2.822341 2.427388 1.387624 0.000000 30 C 2.441143 2.786159 2.387024 1.390527 0.000000 31 C 1.394786 2.381103 2.728771 2.394250 1.384219 32 H 5.280122 5.272138 5.933013 6.552288 6.551411 33 H 3.226310 4.014621 4.409712 4.167859 3.396735 34 H 3.192912 3.606399 4.993392 5.872033 5.629932 35 H 2.751995 3.994091 4.956565 5.030313 4.113219 36 H 7.222101 8.214709 9.516013 9.964337 9.170769 37 H 8.339879 9.105107 10.479695 11.153953 10.546948 38 H 10.047516 10.579750 11.963548 12.821493 12.395101 39 H 8.057485 8.042344 9.310672 10.464970 10.484058 40 H 5.777975 5.960552 7.296746 8.327979 8.204799 41 H 2.140345 1.078817 2.147499 3.401678 3.864854 42 H 3.902547 3.398412 2.141531 1.080513 2.163090 43 H 3.406163 3.867419 3.382151 2.162572 1.081801 44 H 2.822409 4.118260 5.078763 5.113184 4.135828 45 H 3.454557 4.473370 5.704464 6.128718 5.429589 46 H 3.304614 3.551834 4.644999 5.402798 5.247055 47 H 3.982906 4.612847 5.528562 5.906593 5.433017 48 H 2.634750 3.059145 3.807698 4.184125 3.883672 31 32 33 34 35 31 C 0.000000 32 H 5.946550 0.000000 33 H 2.842927 4.151950 0.000000 34 H 4.429820 5.173275 5.129990 0.000000 35 H 2.861034 7.041990 4.527305 3.490254 0.000000 36 H 7.806721 8.980774 8.227504 5.110663 5.211922 37 H 9.177282 9.110874 9.351190 5.585795 6.857196 38 H 11.060597 10.039812 11.117239 6.979038 8.970907 39 H 9.367219 8.046997 9.773812 4.967126 8.055492 40 H 7.032417 6.865238 7.703439 2.664255 5.586974 41 H 3.363634 5.096426 4.690765 3.161789 4.456455 42 H 3.386215 7.262058 4.929981 6.921857 6.035219 43 H 2.132461 7.266453 3.709615 6.548941 4.604990 44 H 2.856287 5.150018 2.591206 3.579446 2.463836 45 H 4.102797 4.652935 3.746033 2.449876 3.137156 46 H 4.291678 7.394344 6.295656 2.685381 3.062733 47 H 4.482853 8.569166 6.710606 3.913745 2.520554 48 H 3.129526 7.662158 5.660270 3.758974 2.480019 36 37 38 39 40 36 H 0.000000 37 H 2.231674 0.000000 38 H 4.677103 2.457146 0.000000 39 H 6.325225 4.950681 4.292992 0.000000 40 H 4.792958 4.291942 4.949804 2.474375 0.000000 41 H 8.087659 8.733918 10.006291 7.171396 5.243155 42 H 11.029386 12.231980 13.884112 11.424718 9.337122 43 H 9.701248 11.214246 13.164956 11.458695 9.138953 44 H 5.707942 7.048764 9.043914 8.243870 5.979727 45 H 4.707135 5.620508 7.425064 6.620187 4.499244 46 H 5.864628 6.794714 8.333659 6.253351 3.950662 47 H 5.524011 6.929083 8.786731 7.460649 5.115759 48 H 6.768536 8.068504 9.839643 7.959396 5.600815 41 42 43 44 45 41 H 0.000000 42 H 4.282252 0.000000 43 H 4.946115 2.523469 0.000000 44 H 4.594152 6.116259 4.586316 0.000000 45 H 4.533339 7.183635 6.081277 1.770610 0.000000 46 H 3.336782 6.353625 6.111645 4.709337 4.414355 47 H 4.736089 6.815901 6.057146 4.824446 4.901545 48 H 3.380485 5.079692 4.624641 4.384833 4.771637 46 47 48 46 H 0.000000 47 H 1.768198 0.000000 48 H 1.763325 1.766601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2350665 0.0707505 0.0660739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1371733891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3131.0826523715 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.015752 -0.021543 0.012059 Rot= 1.000000 0.000127 -0.000388 -0.000673 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24078075 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000271599 -0.000002366 -0.000993486 2 9 -0.000789002 -0.000544384 -0.000803935 3 9 0.000028483 0.000092054 0.000090240 4 8 0.000310990 0.003047358 -0.005529317 5 7 0.001004313 -0.000696465 0.001378849 6 7 -0.000522505 -0.000554607 -0.000041928 7 7 -0.000152404 -0.000094614 -0.000757935 8 7 -0.001332920 -0.000047176 0.003394634 9 7 -0.000032579 -0.001884317 0.000912616 10 6 -0.002606353 0.000234929 0.000009964 11 6 0.002290890 -0.000884476 0.000675752 12 6 0.000636303 -0.000379437 -0.001585284 13 6 0.001388702 0.000462084 0.000423794 14 6 0.001579962 -0.000911018 -0.000546214 15 6 -0.001031849 0.001712315 -0.000066592 16 6 0.000968998 0.000827193 -0.000886027 17 6 0.000275365 -0.000089310 -0.001911950 18 6 0.000386476 0.000135098 -0.000319193 19 6 0.000174865 0.004055270 -0.001920305 20 6 0.000461294 -0.000265561 -0.000315989 21 6 0.001436805 -0.000217287 -0.000236603 22 6 0.001091024 -0.000464276 -0.001276819 23 6 -0.000584008 -0.001616798 0.000477429 24 6 -0.000569890 -0.000139580 0.001809366 25 6 -0.002007928 0.000858579 0.001058505 26 6 0.000955685 0.000276772 0.001255995 27 6 -0.001500436 0.001188487 -0.000401506 28 6 -0.000483172 -0.000080885 0.000615671 29 6 0.000594448 -0.000481596 0.001643336 30 6 0.000692599 -0.000593336 0.000086854 31 6 -0.000369942 -0.001329720 0.000531524 32 1 0.002405911 0.000362108 0.000575340 33 1 -0.001841954 0.001314143 -0.000894852 34 1 -0.000059980 -0.002508415 0.001509686 35 1 -0.001901053 0.001300889 -0.000735889 36 1 -0.001410002 -0.000411801 0.002681651 37 1 -0.001690443 0.000618864 0.000993220 38 1 -0.000538812 -0.000309751 0.002198588 39 1 0.001808446 -0.000935262 -0.000882236 40 1 0.000405859 0.000243466 -0.002691911 41 1 0.002013333 -0.001978324 0.001288603 42 1 0.000002961 0.000771058 -0.002901545 43 1 -0.001495006 0.001526489 -0.000870663 44 1 -0.001282846 0.000383675 0.000361687 45 1 0.000536962 -0.000408986 0.002052883 46 1 0.002770289 -0.000952076 0.001586236 47 1 -0.002261475 -0.001480604 0.000724620 48 1 -0.000028001 0.000851598 -0.001766861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529317 RMS 0.001345043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004799288 RMS 0.001079151 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 2.07D-04 DEPred=-9.12D-04 R=-2.27D-01 Trust test=-2.27D-01 RLast= 3.95D-01 DXMaxT set to 3.57D-01 ITU= -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00311 0.00399 0.00523 0.00715 Eigenvalues --- 0.01009 0.01067 0.01190 0.01305 0.01486 Eigenvalues --- 0.01509 0.01618 0.01758 0.01805 0.02044 Eigenvalues --- 0.02047 0.02121 0.02149 0.02154 0.02175 Eigenvalues --- 0.02176 0.02182 0.02192 0.02199 0.02213 Eigenvalues --- 0.02219 0.02230 0.02266 0.02270 0.02320 Eigenvalues --- 0.02331 0.02355 0.02386 0.02420 0.02485 Eigenvalues --- 0.02533 0.02588 0.04176 0.04489 0.04960 Eigenvalues --- 0.05155 0.05399 0.05592 0.05649 0.05770 Eigenvalues --- 0.06096 0.07172 0.08881 0.09455 0.12801 Eigenvalues --- 0.15867 0.15983 0.15993 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16052 0.16431 Eigenvalues --- 0.16881 0.17570 0.19603 0.21999 0.22074 Eigenvalues --- 0.22394 0.22962 0.23137 0.23381 0.23699 Eigenvalues --- 0.23963 0.23987 0.24490 0.24832 0.24911 Eigenvalues --- 0.24981 0.24995 0.24998 0.25000 0.25001 Eigenvalues --- 0.25217 0.25977 0.27332 0.29043 0.29650 Eigenvalues --- 0.30032 0.31747 0.31943 0.34775 0.35761 Eigenvalues --- 0.37583 0.38429 0.38993 0.41984 0.42434 Eigenvalues --- 0.42594 0.42729 0.44073 0.45718 0.45864 Eigenvalues --- 0.45919 0.46587 0.46646 0.47118 0.47333 Eigenvalues --- 0.47676 0.47760 0.48489 0.49023 0.49684 Eigenvalues --- 0.49882 0.50513 0.50598 0.51628 0.52375 Eigenvalues --- 0.52747 0.54476 0.54904 0.57990 0.59535 Eigenvalues --- 0.60871 0.61986 0.62260 0.63078 0.63729 Eigenvalues --- 0.64986 0.66264 0.67754 0.68891 0.75060 Eigenvalues --- 0.78769 1.25342 1.38457 RFO step: Lambda=-9.00814809D-04 EMin= 2.34910796D-03 Quartic linear search produced a step of -0.55016. Iteration 1 RMS(Cart)= 0.13409525 RMS(Int)= 0.00171575 Iteration 2 RMS(Cart)= 0.00514242 RMS(Int)= 0.00004516 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00004514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28364 0.00017 -0.00044 0.00078 0.00034 3.28398 R2 3.24018 0.00070 0.00090 0.00097 0.00187 3.24206 R3 2.56925 -0.00000 0.00126 -0.00166 -0.00039 2.56886 R4 2.53539 -0.00006 0.00111 -0.00169 -0.00058 2.53481 R5 2.65006 -0.00108 0.00128 -0.00462 -0.00334 2.64672 R6 1.83606 0.00238 0.00470 -0.00090 0.00380 1.83986 R7 2.54836 -0.00043 -0.00034 -0.00133 -0.00173 2.54663 R8 2.54747 0.00059 0.00016 0.00049 0.00058 2.54805 R9 2.71659 0.00013 0.00198 -0.00416 -0.00219 2.71440 R10 2.49648 0.00039 0.00046 0.00021 0.00071 2.49719 R11 2.56656 0.00021 -0.00010 0.00045 0.00044 2.56700 R12 2.48961 -0.00036 0.00021 -0.00141 -0.00119 2.48842 R13 2.46246 0.00038 -0.00033 -0.00003 -0.00036 2.46211 R14 2.60225 -0.00033 -0.00000 -0.00115 -0.00116 2.60109 R15 2.19589 0.00137 0.00069 0.00006 0.00075 2.19664 R16 2.03651 0.00250 0.00309 0.00179 0.00487 2.04139 R17 2.03627 0.00233 0.00270 0.00241 0.00511 2.04138 R18 2.93607 0.00042 0.00192 -0.00707 -0.00515 2.93092 R19 2.05650 0.00121 0.00184 0.00253 0.00437 2.06087 R20 2.05847 0.00208 0.00199 0.00241 0.00440 2.06287 R21 2.96110 0.00112 0.00155 -0.00295 -0.00140 2.95971 R22 2.87407 -0.00087 0.00064 -0.00739 -0.00675 2.86731 R23 2.89508 -0.00040 0.00084 -0.00385 -0.00301 2.89207 R24 2.83435 0.00198 0.00074 -0.00002 0.00071 2.83506 R25 2.06291 0.00241 0.00093 0.00382 0.00475 2.06766 R26 2.05508 0.00307 0.00394 0.00209 0.00603 2.06112 R27 2.05869 0.00277 0.00297 0.00287 0.00585 2.06454 R28 2.05987 0.00193 0.00147 0.00318 0.00465 2.06452 R29 2.59110 0.00044 0.00020 0.00198 0.00217 2.59327 R30 2.03403 0.00305 0.00361 0.00218 0.00579 2.03982 R31 2.77273 0.00007 0.00081 -0.00078 0.00003 2.77276 R32 2.70607 -0.00155 0.00015 -0.00495 -0.00479 2.70128 R33 2.64837 0.00124 0.00035 0.00277 0.00312 2.65149 R34 2.65038 -0.00048 -0.00019 -0.00130 -0.00149 2.64889 R35 2.61612 0.00093 0.00030 0.00156 0.00186 2.61798 R36 2.04582 0.00204 0.00250 0.00184 0.00434 2.05016 R37 2.64973 0.00004 0.00013 -0.00017 -0.00004 2.64969 R38 2.04489 0.00228 0.00255 0.00223 0.00478 2.04968 R39 2.64764 -0.00011 -0.00064 0.00055 -0.00010 2.64754 R40 2.61757 0.00134 0.00126 0.00106 0.00231 2.61989 R41 2.04510 0.00221 0.00243 0.00228 0.00471 2.04980 R42 2.04259 0.00273 0.00281 0.00247 0.00528 2.04788 R43 2.63453 -0.00015 -0.00047 0.00033 -0.00014 2.63439 R44 2.63576 0.00084 0.00029 0.00005 0.00034 2.63610 R45 2.62211 0.00033 0.00012 0.00068 0.00080 2.62291 R46 2.03867 0.00310 0.00313 0.00302 0.00615 2.04482 R47 2.62223 0.00067 -0.00042 0.00247 0.00205 2.62428 R48 2.62771 0.00064 0.00066 0.00106 0.00172 2.62944 R49 2.04187 0.00297 0.00312 0.00294 0.00606 2.04794 R50 2.61580 0.00123 0.00024 0.00231 0.00256 2.61835 R51 2.04431 0.00230 0.00203 0.00296 0.00499 2.04930 A1 1.56050 0.00132 0.00038 0.00231 0.00270 1.56320 A2 1.85901 0.00193 0.00460 -0.00585 -0.00125 1.85776 A3 1.91643 0.00008 -0.00012 0.00157 0.00159 1.91802 A4 2.11793 -0.00026 0.00092 -0.00111 0.00026 2.11819 A5 2.24540 0.00018 0.00096 -0.00314 -0.00174 2.24366 A6 1.78142 -0.00018 0.00050 -0.00302 -0.00270 1.77872 A7 1.78272 -0.00017 0.00044 -0.00257 -0.00213 1.78058 A8 1.96055 0.00158 0.00139 0.00109 0.00247 1.96303 A9 2.01600 0.00017 -0.00066 0.00328 0.00262 2.01862 A10 2.11829 0.00004 0.00040 -0.00107 -0.00066 2.11763 A11 2.14881 -0.00021 0.00031 -0.00247 -0.00215 2.14665 A12 1.92818 0.00010 -0.00018 0.00080 0.00049 1.92866 A13 2.13882 0.00020 0.00033 0.00059 0.00099 2.13981 A14 2.21618 -0.00029 -0.00017 -0.00140 -0.00150 2.21467 A15 1.96002 0.00027 0.00502 -0.01327 -0.00823 1.95179 A16 1.88506 0.00046 0.00243 -0.00024 0.00221 1.88727 A17 1.88333 -0.00078 -0.00574 0.00629 0.00055 1.88388 A18 1.92993 0.00007 0.00371 -0.00759 -0.00385 1.92608 A19 1.90507 0.00001 -0.00603 0.01335 0.00731 1.91238 A20 1.89899 -0.00006 0.00028 0.00202 0.00229 1.90128 A21 1.92000 0.00019 -0.00392 0.01205 0.00809 1.92809 A22 1.92788 0.00228 0.00312 -0.00224 0.00086 1.92874 A23 1.87609 -0.00255 -0.00297 -0.00379 -0.00676 1.86934 A24 1.90453 -0.00199 -0.00199 0.00533 0.00332 1.90785 A25 1.91965 0.00273 0.00836 -0.01715 -0.00878 1.91087 A26 1.91563 -0.00060 -0.00249 0.00552 0.00303 1.91866 A27 1.94022 -0.00090 0.00197 -0.00502 -0.00304 1.93718 A28 1.90588 0.00200 0.00105 0.00091 0.00197 1.90785 A29 1.88264 -0.00031 -0.00095 0.00448 0.00353 1.88617 A30 1.91904 -0.00000 0.00204 -0.00369 -0.00164 1.91740 A31 1.91241 0.00066 0.00009 0.00028 0.00037 1.91278 A32 1.90296 -0.00147 -0.00442 0.00335 -0.00108 1.90188 A33 1.92887 -0.00179 -0.00214 -0.00690 -0.00905 1.91982 A34 1.93247 -0.00003 -0.00032 -0.00052 -0.00085 1.93162 A35 1.92751 -0.00006 -0.00005 -0.00072 -0.00077 1.92674 A36 1.89599 0.00073 -0.00132 0.00447 0.00314 1.89914 A37 1.88755 0.00090 0.00102 0.00328 0.00429 1.89184 A38 1.89026 0.00032 0.00291 0.00071 0.00361 1.89387 A39 1.98464 -0.00183 -0.00080 -0.00203 -0.00285 1.98179 A40 2.15898 -0.00296 -0.00156 -0.00236 -0.00395 2.15502 A41 2.13912 0.00480 0.00224 0.00494 0.00714 2.14627 A42 1.93082 -0.00109 -0.00016 -0.00324 -0.00340 1.92742 A43 2.10336 0.00065 0.00164 -0.00013 0.00152 2.10488 A44 2.24877 0.00044 -0.00140 0.00329 0.00190 2.25066 A45 1.98826 0.00003 -0.00082 0.00187 0.00104 1.98929 A46 2.08819 -0.00223 -0.00085 -0.00823 -0.00908 2.07911 A47 2.20670 0.00221 0.00169 0.00633 0.00803 2.21474 A48 2.11460 0.00221 0.00050 0.00907 0.00957 2.12417 A49 2.09662 -0.00251 -0.00072 -0.00981 -0.01054 2.08608 A50 2.07195 0.00031 0.00022 0.00075 0.00098 2.07294 A51 2.11033 -0.00031 -0.00012 -0.00063 -0.00074 2.10959 A52 2.09815 0.00037 -0.00007 0.00242 0.00235 2.10050 A53 2.07465 -0.00007 0.00021 -0.00185 -0.00164 2.07301 A54 2.09286 -0.00026 -0.00021 -0.00097 -0.00117 2.09169 A55 2.10396 0.00006 -0.00024 0.00079 0.00055 2.10451 A56 2.08637 0.00020 0.00044 0.00017 0.00061 2.08697 A57 2.09499 -0.00005 -0.00046 -0.00008 -0.00054 2.09445 A58 2.09958 -0.00054 -0.00013 -0.00133 -0.00146 2.09811 A59 2.08860 0.00059 0.00060 0.00142 0.00202 2.09062 A60 2.09363 -0.00019 -0.00034 -0.00044 -0.00077 2.09286 A61 2.08751 0.00011 0.00043 -0.00011 0.00032 2.08783 A62 2.10204 0.00008 -0.00010 0.00055 0.00045 2.10249 A63 2.10893 -0.00013 -0.00012 -0.00019 -0.00030 2.10863 A64 2.07931 -0.00002 0.00078 -0.00196 -0.00118 2.07813 A65 2.09492 0.00015 -0.00067 0.00215 0.00148 2.09641 A66 2.09940 -0.00163 -0.00011 0.00023 0.00014 2.09955 A67 2.13727 0.00165 0.00111 -0.00326 -0.00213 2.13514 A68 2.04638 -0.00002 -0.00093 0.00285 0.00194 2.04832 A69 2.09601 -0.00021 -0.00085 -0.00155 -0.00240 2.09361 A70 2.08277 0.00010 0.00135 0.00002 0.00137 2.08414 A71 2.10432 0.00010 -0.00049 0.00154 0.00105 2.10537 A72 2.07551 -0.00042 -0.00117 -0.00021 -0.00138 2.07413 A73 2.07814 -0.00034 -0.00089 -0.00006 -0.00095 2.07719 A74 2.12954 0.00076 0.00206 0.00027 0.00233 2.13187 A75 2.06746 -0.00046 -0.00102 0.00003 -0.00098 2.06648 A76 2.09201 0.00057 0.00160 0.00022 0.00183 2.09384 A77 2.12362 -0.00010 -0.00054 -0.00028 -0.00081 2.12281 A78 2.08185 -0.00026 -0.00115 0.00016 -0.00099 2.08086 A79 2.12093 0.00014 0.00140 -0.00118 0.00022 2.12115 A80 2.08041 0.00012 -0.00026 0.00102 0.00076 2.08117 A81 2.08304 0.00068 -0.00061 0.00018 -0.00043 2.08261 A82 2.05491 -0.00086 -0.00125 0.00155 0.00031 2.05522 A83 2.14510 0.00019 0.00189 -0.00179 0.00010 2.14520 A84 3.10964 0.00334 0.03331 -0.01844 0.01487 3.12451 A85 3.15291 -0.00073 -0.01241 0.01792 0.00551 3.15842 D1 -0.00184 -0.00008 -0.00233 0.00751 0.00516 0.00332 D2 -3.11185 -0.00038 0.00149 -0.01217 -0.01061 -3.12246 D3 0.00298 0.00013 0.00174 -0.00226 -0.00051 0.00247 D4 -3.11718 0.00004 -0.00296 0.00158 -0.00136 -3.11854 D5 1.22541 -0.00013 0.04045 -0.02834 0.01213 1.23754 D6 -0.87817 0.00076 0.04347 -0.04135 0.00212 -0.87605 D7 -2.96780 0.00173 0.04652 -0.04444 0.00206 -2.96574 D8 0.00379 0.00013 0.00463 -0.02415 -0.01951 -0.01572 D9 3.06385 0.00020 0.03779 -0.05610 -0.01828 3.04556 D10 -0.00816 0.00005 -0.00117 0.01848 0.01734 0.00918 D11 3.12874 0.00032 -0.00281 0.01648 0.01369 -3.14075 D12 -3.06057 0.00001 -0.03744 0.05328 0.01586 -3.04471 D13 0.07633 0.00027 -0.03907 0.05129 0.01221 0.08854 D14 -1.42280 0.00024 -0.00177 -0.02482 -0.02659 -1.44938 D15 2.72775 -0.00034 -0.01147 -0.00659 -0.01802 2.70972 D16 0.67759 -0.00009 -0.01002 -0.01220 -0.02221 0.65539 D17 1.62052 0.00031 0.03818 -0.06307 -0.02492 1.59560 D18 -0.51212 -0.00027 0.02849 -0.04484 -0.01635 -0.52848 D19 -2.56227 -0.00003 0.02994 -0.05045 -0.02053 -2.58281 D20 0.00166 -0.00028 -0.00682 0.02315 0.01633 0.01799 D21 3.12925 0.00004 0.00239 0.00297 0.00535 3.13460 D22 -0.00635 0.00032 0.00620 -0.01271 -0.00652 -0.01287 D23 -3.13367 -0.00002 -0.00319 0.00785 0.00465 -3.12902 D24 0.00840 -0.00021 -0.00277 -0.00390 -0.00666 0.00173 D25 -3.12824 -0.00049 -0.00104 -0.00180 -0.00283 -3.13107 D26 0.00014 0.00000 0.00225 -0.01061 -0.00835 -0.00820 D27 3.11057 0.00014 -0.00162 0.00867 0.00710 3.11767 D28 0.00225 0.00010 -0.00087 0.00889 0.00803 0.01029 D29 3.13535 0.00013 0.00182 0.00544 0.00728 -3.14055 D30 1.12231 -0.00166 0.01620 -0.03804 -0.02185 1.10046 D31 -3.04327 0.00001 0.01634 -0.02985 -0.01350 -3.05677 D32 -0.94098 -0.00030 0.01718 -0.03030 -0.01311 -0.95410 D33 -3.05391 -0.00083 0.02547 -0.05269 -0.02725 -3.08115 D34 -0.93630 0.00083 0.02561 -0.04450 -0.01889 -0.95519 D35 1.16598 0.00052 0.02645 -0.04495 -0.01851 1.14748 D36 -0.96545 -0.00086 0.02427 -0.04645 -0.02219 -0.98763 D37 1.15216 0.00080 0.02441 -0.03826 -0.01383 1.13833 D38 -3.02874 0.00050 0.02525 -0.03871 -0.01345 -3.04219 D39 -1.05242 0.00182 0.03741 0.07045 0.10785 -0.94456 D40 1.06794 0.00257 0.04197 0.06320 0.10515 1.17309 D41 3.13375 0.00174 0.03673 0.07026 0.10698 -3.04246 D42 3.11796 0.00144 0.04159 0.05349 0.09509 -3.07013 D43 -1.04487 0.00219 0.04616 0.04624 0.09240 -0.95247 D44 1.02094 0.00136 0.04091 0.05330 0.09422 1.11516 D45 1.01321 -0.00030 0.03410 0.06784 0.10194 1.11515 D46 3.13357 0.00045 0.03867 0.06058 0.09924 -3.05037 D47 -1.08381 -0.00038 0.03342 0.06765 0.10107 -0.98274 D48 0.07691 -0.00066 -0.02979 -0.02108 -0.05090 0.02601 D49 -3.04665 -0.00119 -0.03859 -0.00923 -0.04785 -3.09450 D50 2.16711 -0.00041 -0.03156 -0.01858 -0.05012 2.11699 D51 -0.95645 -0.00094 -0.04036 -0.00674 -0.04707 -1.00352 D52 -2.02051 -0.00154 -0.03035 -0.01927 -0.04962 -2.07013 D53 1.13912 -0.00206 -0.03916 -0.00742 -0.04657 1.09255 D54 1.00499 0.00083 0.00119 -0.00368 -0.00249 1.00251 D55 3.10667 0.00055 -0.00207 -0.00296 -0.00502 3.10165 D56 -1.08291 0.00089 0.00133 -0.00288 -0.00156 -1.08446 D57 -1.10766 -0.00109 -0.00283 0.00095 -0.00188 -1.10953 D58 0.99402 -0.00137 -0.00609 0.00167 -0.00442 0.98961 D59 3.08763 -0.00102 -0.00269 0.00175 -0.00095 3.08668 D60 3.08428 0.00031 0.00130 -0.00106 0.00024 3.08452 D61 -1.09722 0.00003 -0.00196 -0.00035 -0.00230 -1.09953 D62 0.99638 0.00037 0.00144 -0.00027 0.00117 0.99755 D63 2.20388 0.00032 -0.02889 0.07067 0.04179 2.24567 D64 -0.90341 0.00012 -0.02466 0.04943 0.02476 -0.87864 D65 -1.94616 0.00049 -0.02442 0.06266 0.03824 -1.90792 D66 1.22974 0.00029 -0.02019 0.04142 0.02122 1.25095 D67 0.15082 0.00039 -0.02581 0.06283 0.03703 0.18785 D68 -2.95647 0.00019 -0.02159 0.04159 0.02000 -2.93646 D69 -0.00359 -0.00015 -0.00090 -0.00308 -0.00399 -0.00758 D70 -3.13601 -0.00016 -0.00380 0.00073 -0.00306 -3.13907 D71 3.11430 -0.00005 0.00434 -0.00740 -0.00306 3.11124 D72 -0.01812 -0.00006 0.00144 -0.00358 -0.00213 -0.02025 D73 3.04244 -0.00040 0.01167 -0.03521 -0.02354 3.01891 D74 -0.10414 -0.00029 0.01410 -0.03245 -0.01835 -0.12249 D75 -0.10880 -0.00038 0.01471 -0.03917 -0.02445 -0.13325 D76 3.02781 -0.00027 0.01714 -0.03641 -0.01926 3.00854 D77 3.12587 0.00018 0.00908 -0.00228 0.00683 3.13271 D78 -0.02609 0.00011 0.01276 -0.00971 0.00307 -0.02302 D79 -0.01080 0.00008 0.00669 -0.00497 0.00171 -0.00909 D80 3.12042 0.00001 0.01037 -0.01241 -0.00205 3.11837 D81 -3.12866 -0.00018 -0.00874 0.00282 -0.00589 -3.13455 D82 0.00632 -0.00019 -0.00894 0.00311 -0.00582 0.00050 D83 0.00806 -0.00007 -0.00637 0.00554 -0.00083 0.00724 D84 -3.14014 -0.00008 -0.00657 0.00583 -0.00075 -3.14089 D85 0.00368 0.00002 -0.00105 0.00073 -0.00032 0.00336 D86 -3.14049 -0.00009 -0.00060 -0.00278 -0.00338 3.13931 D87 -3.12768 0.00009 -0.00468 0.00804 0.00336 -3.12432 D88 0.01134 -0.00003 -0.00423 0.00453 0.00030 0.01164 D89 -3.12896 -0.00034 -0.00768 0.00014 -0.00755 -3.13651 D90 0.00631 -0.00014 -0.00500 0.00303 -0.00197 0.00433 D91 0.01518 -0.00022 -0.00813 0.00361 -0.00452 0.01066 D92 -3.13274 -0.00003 -0.00545 0.00650 0.00106 -3.13168 D93 3.12625 0.00035 0.00800 0.00044 0.00844 3.13468 D94 -0.01424 0.00029 0.00886 -0.00192 0.00693 -0.00731 D95 -0.00900 0.00016 0.00532 -0.00247 0.00284 -0.00616 D96 3.13369 0.00010 0.00617 -0.00483 0.00134 3.13504 D97 0.00175 -0.00005 0.00042 -0.00187 -0.00145 0.00031 D98 -3.13317 -0.00004 0.00062 -0.00214 -0.00151 -3.13468 D99 -3.14095 0.00001 -0.00044 0.00051 0.00007 -3.14088 D100 0.00731 0.00002 -0.00024 0.00024 0.00000 0.00732 D101 -3.13225 -0.00007 -0.00323 0.00588 0.00265 -3.12961 D102 -0.00429 -0.00020 -0.00204 0.00654 0.00450 0.00021 D103 -0.00778 0.00045 0.00513 -0.00543 -0.00029 -0.00807 D104 3.12018 0.00032 0.00632 -0.00476 0.00156 3.12174 D105 0.00856 -0.00043 0.00293 -0.00582 -0.00289 0.00567 D106 3.13170 0.00009 0.00549 -0.00950 -0.00400 3.12770 D107 -3.11551 -0.00093 -0.00562 0.00570 0.00009 -3.11542 D108 0.00763 -0.00041 -0.00305 0.00203 -0.00102 0.00661 D109 -3.13809 -0.00018 -0.00303 0.00304 0.00001 -3.13808 D110 0.00168 -0.00018 -0.00376 0.00522 0.00146 0.00315 D111 0.01730 -0.00005 -0.00425 0.00238 -0.00186 0.01544 D112 -3.12611 -0.00004 -0.00498 0.00456 -0.00041 -3.12652 D113 -3.13842 -0.00015 -0.00073 0.00087 0.00015 -3.13827 D114 -0.01129 0.00017 0.00571 -0.00210 0.00361 -0.00768 D115 0.00499 -0.00015 0.00001 -0.00131 -0.00130 0.00369 D116 3.13212 0.00017 0.00644 -0.00428 0.00216 3.13428 D117 -0.00522 0.00020 0.00214 -0.00214 -0.00001 -0.00523 D118 3.13371 0.00031 0.00109 -0.00107 0.00002 3.13373 D119 -3.13208 -0.00014 -0.00442 0.00088 -0.00355 -3.13563 D120 0.00685 -0.00003 -0.00547 0.00195 -0.00353 0.00333 D121 3.12231 0.00061 0.00194 -0.00184 0.00010 3.12240 D122 -0.00111 0.00009 -0.00059 0.00179 0.00120 0.00008 D123 -0.01669 0.00051 0.00296 -0.00289 0.00007 -0.01662 D124 -3.14011 -0.00002 0.00043 0.00074 0.00117 -3.13894 Item Value Threshold Converged? Maximum Force 0.004799 0.000002 NO RMS Force 0.001079 0.000001 NO Maximum Displacement 0.525503 0.000006 NO RMS Displacement 0.134650 0.000004 NO Predicted change in Energy=-8.720833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.927138 8.133784 6.706211 2 9 0 -1.864190 10.926913 2.991894 3 9 0 2.355664 9.384087 -0.055163 4 8 0 1.137335 8.325429 4.450739 5 7 0 1.092447 11.191696 5.022199 6 7 0 2.282209 10.928686 5.597839 7 7 0 2.424118 12.752506 4.256365 8 7 0 -0.515836 7.316288 6.496499 9 7 0 3.657269 4.101628 11.992005 10 6 0 3.045258 11.883553 5.095621 11 6 0 1.194600 12.281529 4.234839 12 6 0 -0.032483 10.315761 5.196867 13 6 0 0.009171 9.119802 4.210220 14 6 0 -1.300248 8.274582 4.365252 15 6 0 -1.255157 7.026530 3.480660 16 6 0 -1.465858 7.875292 5.801877 17 6 0 -2.178425 7.445276 8.087784 18 6 0 -0.891208 7.068521 7.797378 19 6 0 2.878744 4.591200 11.281075 20 6 0 0.070511 6.441484 8.711074 21 6 0 -0.199851 6.296299 10.080212 22 6 0 0.716416 5.692039 10.925546 23 6 0 1.933520 5.220820 10.413048 24 6 0 2.218208 5.368628 9.049244 25 6 0 1.293483 5.972864 8.211484 26 6 0 0.124075 9.639635 2.789368 27 6 0 1.203992 9.268245 1.989839 28 6 0 1.309549 9.759286 0.695917 29 6 0 0.367936 10.624868 0.154944 30 6 0 -0.709930 11.008917 0.946658 31 6 0 -0.811689 10.514339 2.236947 32 1 0 4.088213 11.968575 5.363887 33 1 0 0.359126 12.675114 3.674464 34 1 0 0.977832 7.868887 5.295753 35 1 0 -2.146444 8.902635 4.070836 36 1 0 -2.723653 7.340728 9.013502 37 1 0 -1.129052 6.669138 10.498037 38 1 0 0.503438 5.584158 11.983587 39 1 0 3.163137 5.008644 8.656669 40 1 0 1.507574 6.083123 7.154889 41 1 0 1.959478 8.605796 2.391438 42 1 0 0.488840 10.992183 -0.857436 43 1 0 -1.470765 11.688127 0.578125 44 1 0 -0.942453 10.898287 5.048687 45 1 0 -0.013012 9.944052 6.223072 46 1 0 -0.380677 6.424168 3.729782 47 1 0 -2.152762 6.420225 3.623033 48 1 0 -1.190672 7.308684 2.427196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.767345 0.000000 3 F 8.671069 5.428816 0.000000 4 O 4.652292 4.231441 4.786255 0.000000 5 N 5.323888 3.596380 5.535592 2.923023 0.000000 6 N 6.014754 4.897303 5.860685 3.066516 1.347616 7 N 7.481330 4.829209 5.471765 4.614391 2.189973 8 N 2.554732 5.209312 7.446179 2.817175 4.447350 9 N 9.356939 12.572709 13.218654 9.003403 10.267695 10 C 7.233553 5.426187 5.766581 4.088556 2.073048 11 C 6.348244 3.568766 5.305409 3.962400 1.348372 12 C 3.926598 2.930965 5.844235 2.426232 1.436398 13 C 3.977954 2.873926 4.875384 1.400582 2.474983 14 C 2.854240 3.039572 5.842667 2.439611 3.829637 15 C 3.798120 3.977788 5.576571 2.890019 5.023564 16 C 1.737808 4.167381 7.154398 2.967291 4.260441 17 C 1.715622 6.179695 9.519692 4.999703 5.842266 18 C 2.543706 6.239115 8.807180 4.110328 5.351361 19 C 8.196801 11.460680 12.318915 7.976871 9.269893 20 C 3.983624 7.521380 9.525112 4.778893 6.100546 21 C 4.711510 8.628839 10.899125 6.131591 7.156706 22 C 6.086082 9.849176 11.700185 7.002503 8.076950 23 C 6.771410 10.102258 11.273617 6.769168 8.088264 24 C 6.293685 9.178888 9.951534 5.572900 7.168860 25 C 4.974843 7.858601 9.005672 4.438710 6.119490 26 C 5.188367 2.377246 3.624452 2.348188 2.886551 27 C 6.371609 3.628916 2.349852 2.636166 3.592675 28 C 7.530964 4.087479 1.341362 4.022970 4.562418 29 C 7.744812 3.622417 2.352604 4.932874 4.953421 30 C 6.808440 2.349901 3.611313 4.784566 4.460046 31 C 5.487849 1.359383 4.069811 3.672995 3.441246 32 H 8.106948 6.491726 6.248793 4.776404 3.113664 33 H 6.372966 2.909508 5.359771 4.486420 2.134169 34 H 4.160331 4.768268 5.729447 0.973613 3.336019 35 H 2.854088 2.311165 6.125736 3.355696 4.078640 36 H 2.448251 7.061101 10.593180 6.057695 6.732240 37 H 4.444799 8.660903 11.440464 6.667055 7.441329 38 H 6.791181 10.723863 12.759377 8.041156 8.958366 39 H 7.117741 9.611950 9.782256 5.726673 7.465069 40 H 4.906444 7.222300 7.974990 3.532343 5.551415 41 H 6.535984 4.513155 2.597799 2.235004 3.789397 42 H 8.777705 4.512023 2.591264 5.975688 5.913904 43 H 7.232415 2.561350 4.511233 5.753874 5.154251 44 H 3.785345 2.254066 6.262561 3.361942 2.056114 45 H 3.464480 3.851413 6.733530 2.661655 2.054446 46 H 4.273919 4.797917 5.529421 2.537506 5.154587 47 H 3.611361 4.559808 6.529894 3.890969 5.937675 48 H 4.691063 3.723452 4.800615 3.247786 5.198505 6 7 8 9 10 6 N 0.000000 7 N 2.268483 0.000000 8 N 4.656830 6.573736 0.000000 9 N 9.454357 11.670411 7.612452 0.000000 10 C 1.321453 1.358398 5.958504 10.415999 0.000000 11 C 2.207000 1.316813 5.717895 11.539027 2.079487 12 C 2.427809 3.585689 3.304469 9.919860 3.455534 13 C 3.219356 4.362412 2.958948 9.952229 4.200009 14 C 4.625747 5.825338 2.464923 10.007891 5.695747 15 C 5.676463 6.850226 3.118629 10.253291 6.685233 16 C 4.838683 6.427111 1.302892 8.877199 6.075782 17 C 6.183140 8.001867 2.305001 7.776776 7.479185 18 C 5.459800 7.472473 1.376436 6.861924 6.780840 19 C 8.533390 10.777762 6.468496 1.162413 9.563785 20 C 5.892268 8.075451 2.452229 5.394837 7.178909 21 C 6.907337 9.082127 3.739415 4.832071 8.160533 22 C 7.632735 9.861259 4.875765 3.509324 8.817391 23 C 7.475798 9.740212 5.072444 2.591719 8.596686 24 C 6.544504 8.805439 4.217212 3.512268 7.665468 25 C 5.689366 7.929997 2.831889 4.835427 6.907500 26 C 3.769179 4.139112 4.421567 11.306702 4.345950 27 C 4.115493 4.331965 5.203646 11.521971 4.458248 28 C 5.132486 4.783140 6.553398 12.849999 5.184843 29 C 5.777703 5.057310 7.207155 13.910010 5.758700 30 C 5.531078 4.880217 6.668877 13.739824 5.663949 31 C 4.586882 4.422430 5.334683 12.500224 4.992274 32 H 2.097082 2.147176 6.642579 10.295947 1.080255 33 H 3.232280 2.146810 6.119351 12.392090 3.140312 34 H 3.339914 5.198250 1.994543 8.137039 4.520160 35 H 5.103880 5.978794 3.325541 10.930584 6.073700 36 H 7.042644 8.855351 3.348187 7.751091 8.322703 37 H 7.334330 9.412272 4.099651 5.633198 8.590756 38 H 8.515032 10.713738 5.843571 3.484913 9.674053 39 H 6.721560 8.937350 4.850401 3.491606 7.743341 40 H 5.148198 7.329541 2.459342 5.652009 6.344293 41 H 3.972528 4.570454 4.964025 10.739688 4.385797 42 H 6.700059 5.744128 8.282629 14.920685 6.539779 43 H 6.313407 5.461911 7.419705 14.633126 6.390652 44 H 3.271229 3.924246 3.887014 10.749962 4.107894 45 H 2.574580 4.206537 2.689376 8.993635 3.792865 46 H 5.556194 6.942049 2.910133 9.484910 6.588432 47 H 6.625334 7.838797 3.426261 10.448543 7.683481 48 H 5.934501 6.785851 4.124887 11.192556 6.781816 11 12 13 14 15 11 C 0.000000 12 C 2.509079 0.000000 13 C 3.376739 1.550975 0.000000 14 C 4.721959 2.542680 1.566209 0.000000 15 C 5.846803 3.906320 2.551974 1.530415 0.000000 16 C 5.380388 2.894217 2.501578 1.500251 2.480492 17 C 7.043566 4.604579 4.756587 3.913591 4.717348 18 C 6.649641 4.247897 4.229201 3.660790 4.332237 19 C 10.565365 8.846662 8.873538 8.880309 9.157862 20 C 7.443547 5.231662 5.237828 4.911762 5.427423 21 C 8.481502 6.327018 6.517106 6.146971 6.723169 22 C 9.402957 7.399826 7.572672 7.333071 7.816284 23 C 9.411157 7.551963 7.574976 7.507234 7.841317 24 C 8.486134 6.661873 6.509017 6.539410 6.769197 25 C 7.458065 5.450399 5.250027 5.178692 5.475991 26 C 3.196094 2.505535 1.517316 2.524970 3.034548 27 C 3.757658 3.593214 2.525811 3.591820 3.646265 28 C 4.347286 4.729616 3.801348 4.741245 4.669097 29 C 4.480339 5.067235 4.340414 5.102291 5.161671 30 C 4.007357 4.359320 3.838841 4.417221 4.751615 31 C 3.337623 3.067200 2.551931 3.128079 3.729383 32 H 3.121808 4.442953 5.107351 6.608961 7.518109 33 H 1.080253 2.835069 3.612443 4.753460 5.877922 34 H 4.543560 2.649095 1.918717 2.494007 2.998395 35 H 4.754619 2.780953 2.171006 1.094157 2.159276 36 H 7.912006 5.537139 5.805596 4.950191 5.733022 37 H 8.725018 6.527076 6.843826 6.341752 7.027604 38 H 10.265261 8.290648 8.553965 8.278327 8.801868 39 H 8.736279 7.095612 6.827886 7.000316 7.098187 40 H 6.858927 4.911298 4.487506 4.524206 4.692831 41 H 4.182604 3.842176 2.715855 3.825109 3.743576 42 H 5.300168 6.114238 5.423747 6.153264 6.130824 43 H 4.563755 5.028401 4.688136 5.101342 5.495606 44 H 2.672584 1.090568 2.184405 2.734763 4.188914 45 H 3.297756 1.091624 2.175191 2.809912 4.192337 46 H 6.086482 4.173497 2.765727 2.161820 1.090696 47 H 6.777465 4.706138 3.508057 2.171707 1.092507 48 H 5.803989 4.249116 2.810506 2.168185 1.092499 16 17 18 19 20 16 C 0.000000 17 C 2.432701 0.000000 18 C 2.227807 1.372300 0.000000 19 C 7.725441 6.627052 5.699632 0.000000 20 C 3.588825 2.540434 1.467284 4.232567 0.000000 21 C 4.732879 3.033920 2.507117 3.718492 1.403108 22 C 5.981714 4.416655 3.776850 2.452327 2.425437 23 C 6.313865 5.221413 4.270225 1.429454 2.803130 24 C 5.513719 4.956536 3.758360 2.453930 2.424454 25 C 4.127881 3.773254 2.478875 3.720811 1.401733 26 C 3.836145 6.179800 5.720279 10.255924 6.730353 27 C 4.857989 7.207558 6.554094 10.535967 7.379049 28 C 6.109268 8.494722 7.906598 11.883478 8.762749 29 C 6.542998 8.917607 8.522901 12.903491 9.528721 30 C 5.827880 8.114906 7.905185 12.683290 9.041941 31 C 4.483440 6.746807 6.542046 11.423621 7.699399 32 H 6.913358 8.194547 7.397773 9.534233 7.608832 33 H 5.558304 7.298476 7.070759 11.382384 8.019282 34 H 2.495561 4.235191 3.223666 7.083839 3.811185 35 H 2.124885 4.273264 4.338975 9.789205 5.701225 36 H 3.490321 1.079424 2.216057 6.639928 2.950840 37 H 4.860263 2.740965 2.740371 4.581856 2.164258 38 H 6.880477 5.082660 4.655397 2.668626 3.410538 39 H 6.147772 5.898567 4.628087 2.672573 3.408859 40 H 3.726098 4.038854 2.671696 4.596885 2.148321 41 H 4.888523 7.135643 6.301889 9.797330 6.941919 42 H 7.608043 9.985580 9.602367 13.929382 10.603785 43 H 6.467250 8.654337 8.590358 13.558678 9.800391 44 H 3.159074 4.763089 4.714343 9.655234 5.856814 45 H 2.562799 3.796056 3.393869 7.911933 4.297106 46 H 2.752628 4.823562 4.149840 8.426483 5.001714 47 H 2.708582 4.580982 4.408737 9.343821 5.552618 48 H 3.432964 5.747745 5.383884 10.116128 6.467592 21 22 23 24 25 21 C 0.000000 22 C 1.385376 0.000000 23 C 2.412200 1.402157 0.000000 24 C 2.787558 2.424971 1.401020 0.000000 25 C 2.413877 2.788907 2.412903 1.386384 0.000000 26 C 8.027405 9.062659 8.995583 7.862121 6.649215 27 C 8.732547 9.637107 9.373596 8.128397 7.041051 28 C 10.116105 11.024501 10.742888 9.480591 8.415521 29 C 10.842963 11.851587 11.699721 10.495720 9.349096 30 C 10.290324 11.396573 11.406246 10.297512 9.063839 31 C 8.926534 10.053926 10.119592 9.059029 7.794346 32 H 8.532640 9.038583 8.698789 7.787046 7.201935 33 H 9.057337 10.073191 10.171221 9.259005 8.147252 34 H 5.172139 6.041653 5.840574 4.677448 3.492280 35 H 6.833360 8.092648 8.391992 7.504928 6.128753 36 H 2.932282 4.267102 5.304903 5.320944 4.318757 37 H 1.084897 2.131488 3.388834 3.872270 3.403204 38 H 2.150488 1.084642 2.154934 3.405475 3.873503 39 H 3.872237 3.406064 2.154494 1.084709 2.150236 40 H 3.393856 3.872561 3.397145 2.145713 1.083690 41 H 8.313467 9.103086 8.706604 7.407602 6.422524 42 H 11.922994 12.922151 12.744393 11.522040 10.396457 43 H 10.998941 12.157548 12.253201 11.193947 9.928417 44 H 6.859008 8.024608 8.323534 7.521394 6.265978 45 H 5.312113 6.381610 6.607103 5.822379 4.629368 46 H 6.354291 7.315644 7.174232 6.013738 4.805428 47 H 6.747176 7.879666 8.015022 7.046631 5.755921 48 H 7.783014 8.858469 8.825734 7.696480 6.435327 26 27 28 29 30 26 C 0.000000 27 C 1.394058 0.000000 28 C 2.408776 1.387984 0.000000 29 C 2.823179 2.430279 1.388711 0.000000 30 C 2.442556 2.789491 2.388042 1.391438 0.000000 31 C 1.394966 2.382600 2.728467 2.395510 1.385572 32 H 5.269393 5.195644 5.864459 6.540573 6.592043 33 H 3.170612 3.893394 4.275173 4.073157 3.370463 34 H 3.185344 3.597001 4.984189 5.864752 5.623429 35 H 2.709352 3.961015 4.905897 4.962097 4.032430 36 H 7.220413 8.274875 9.555018 9.940701 9.087610 37 H 8.355702 9.197167 10.563018 11.174450 10.499437 38 H 10.056067 10.674187 12.062048 12.858612 12.357754 39 H 8.068903 8.150403 9.453992 10.565720 10.509433 40 H 5.798329 6.075764 7.434495 8.421725 8.229393 41 H 2.143799 1.082072 2.151218 3.407574 3.871449 42 H 3.906612 3.404465 2.146277 1.083721 2.166122 43 H 3.410195 3.873383 3.385920 2.165739 1.084442 44 H 2.797537 4.076863 5.031446 5.073520 4.110104 45 H 3.449897 4.456240 5.686190 6.118072 5.427723 46 H 3.387976 3.691525 4.814999 5.566486 5.373464 47 H 4.030333 4.695353 5.630714 6.005046 5.504620 48 H 2.700567 3.124993 3.905622 4.311550 4.014328 31 32 33 34 35 31 C 0.000000 32 H 5.991794 0.000000 33 H 2.847141 4.154448 0.000000 34 H 4.422340 5.146509 5.109911 0.000000 35 H 2.782501 7.067031 4.546052 3.511433 0.000000 36 H 7.723283 9.007672 8.152577 5.272722 5.215618 37 H 9.117669 9.036780 9.211274 5.739522 6.879862 38 H 11.001510 9.870755 10.924468 7.083231 8.980300 39 H 9.344771 7.754922 9.563451 4.924662 8.024006 40 H 7.014329 6.671277 7.542323 2.631723 5.550935 41 H 3.368348 4.967419 4.557042 3.153048 4.446020 42 H 3.390416 7.253530 4.836032 6.917791 5.966473 43 H 2.136317 7.340600 3.729606 6.545093 4.518245 44 H 2.840845 5.152908 2.596095 3.595247 2.527532 45 H 4.105156 4.653702 3.754009 2.479517 3.204404 46 H 4.375366 7.306280 6.294815 2.526862 3.062197 47 H 4.525647 8.530213 6.740613 3.833698 2.522484 48 H 3.233581 7.629245 5.723296 3.639349 2.481075 36 37 38 39 40 36 H 0.000000 37 H 2.279831 0.000000 38 H 4.724517 2.459485 0.000000 39 H 6.341943 4.956890 4.298092 0.000000 40 H 4.789498 4.297889 4.957175 2.480068 0.000000 41 H 8.208766 8.888566 10.161676 7.324029 5.409118 42 H 11.004029 12.257776 13.933371 11.553043 9.451669 43 H 9.572105 11.122575 13.085889 11.460864 9.140044 44 H 5.616819 6.900430 8.855699 8.035004 5.798666 45 H 4.680958 5.499630 7.242854 6.353627 4.252910 46 H 5.852121 6.813909 8.343415 6.231897 3.925960 47 H 5.498218 6.955258 8.812110 7.455792 5.097618 48 H 6.762431 8.096375 9.857414 7.940540 5.579750 41 42 43 44 45 41 H 0.000000 42 H 4.291015 0.000000 43 H 4.955345 2.526900 0.000000 44 H 4.553866 6.077805 4.570437 0.000000 45 H 4.512546 7.175237 6.085415 1.775839 0.000000 46 H 3.467995 6.531875 6.231413 4.698175 4.329118 47 H 4.817060 6.924988 6.122693 4.852873 4.874022 48 H 3.406938 5.213227 4.762041 4.451863 4.768724 46 47 48 46 H 0.000000 47 H 1.775302 0.000000 48 H 1.770647 1.773415 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393388 0.0718022 0.0657962 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.1996744884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.1450191777 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.081474 -0.021603 0.013193 Rot= 0.999997 0.000415 0.000520 -0.002407 Ang= 0.29 deg. B after Tr= 0.086183 0.000989 -0.001723 Rot= 0.999997 0.000209 0.001208 -0.002175 Ang= 0.29 deg. Requested convergence on RMS density matrix=1.00D-08 within 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(RAPFD) = -1794.24139390 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000095299 0.000485445 -0.000374543 2 9 -0.000636938 0.000000610 -0.000799976 3 9 0.000159196 0.000021744 -0.000118697 4 8 -0.000118778 -0.001195785 0.001692949 5 7 -0.000692841 0.001784372 0.002720677 6 7 0.000777842 -0.001327101 -0.003075043 7 7 0.000268996 -0.000569348 0.000044306 8 7 -0.000189102 0.000855893 -0.000698530 9 7 -0.000129611 -0.001145298 0.000169228 10 6 0.000248330 0.001631238 0.002256691 11 6 0.000643983 -0.001309766 -0.001298222 12 6 -0.000067606 0.000696492 0.000535224 13 6 -0.001198488 0.000007207 -0.000571427 14 6 0.000191036 0.000471286 0.000148587 15 6 -0.000557528 0.000096094 -0.000643785 16 6 0.000166451 -0.000910102 0.000540991 17 6 0.000581286 -0.000278302 -0.001022726 18 6 -0.000050923 -0.000275943 -0.000019100 19 6 0.000869269 0.001945859 0.000227419 20 6 0.000062214 -0.000110762 0.000616439 21 6 0.000442812 0.000251594 -0.000424581 22 6 0.000138449 -0.000044823 -0.000594958 23 6 -0.000595433 -0.000688761 -0.000530504 24 6 -0.000140711 0.000029841 0.000362497 25 6 -0.000007572 -0.000289781 0.000484211 26 6 -0.000081220 -0.000466213 -0.000977979 27 6 -0.000578431 0.000416624 -0.000459906 28 6 -0.000436567 0.000322019 0.000330513 29 6 0.000503808 -0.000238055 0.000745145 30 6 0.000104819 -0.000151812 0.000004826 31 6 -0.000040220 -0.000551507 -0.000801287 32 1 0.000656478 0.000102467 0.000157835 33 1 -0.000313571 0.000424374 -0.000029134 34 1 0.000317776 0.001125262 0.000576861 35 1 -0.000096461 0.000190856 0.000481290 36 1 -0.000181924 -0.000220644 0.000877908 37 1 -0.000634696 0.000228757 -0.000042735 38 1 -0.000184571 -0.000095566 0.000423794 39 1 0.000330071 -0.000275088 -0.000170668 40 1 0.000200367 -0.000127871 -0.000317063 41 1 0.000407512 -0.000467096 0.000041235 42 1 -0.000109488 0.000152273 -0.000644595 43 1 -0.000314988 0.000284924 -0.000074571 44 1 -0.000423374 -0.000415365 0.000599582 45 1 0.000646581 0.000314357 -0.000012434 46 1 0.000369505 -0.000519652 0.000017687 47 1 -0.000465952 -0.000351579 0.000069388 48 1 0.000255514 0.000186635 -0.000422820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075043 RMS 0.000692219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270473 RMS 0.000624794 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 Update second derivatives using D2CorX and points 7 6 8 DE= -4.06D-04 DEPred=-8.72D-04 R= 4.66D-01 Trust test= 4.66D-01 RLast= 3.96D-01 DXMaxT set to 3.57D-01 ITU= 0 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00354 0.00398 0.00603 0.00770 Eigenvalues --- 0.01023 0.01106 0.01188 0.01350 0.01491 Eigenvalues --- 0.01526 0.01717 0.01770 0.01804 0.02042 Eigenvalues --- 0.02070 0.02119 0.02149 0.02154 0.02169 Eigenvalues --- 0.02176 0.02183 0.02198 0.02213 0.02217 Eigenvalues --- 0.02220 0.02263 0.02269 0.02318 0.02330 Eigenvalues --- 0.02349 0.02355 0.02385 0.02457 0.02492 Eigenvalues --- 0.02537 0.02819 0.04295 0.04584 0.04992 Eigenvalues --- 0.05305 0.05532 0.05618 0.05698 0.05751 Eigenvalues --- 0.06203 0.07258 0.09153 0.09389 0.12598 Eigenvalues --- 0.15732 0.15878 0.15987 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16112 0.16446 Eigenvalues --- 0.17478 0.17899 0.19645 0.22008 0.22116 Eigenvalues --- 0.22437 0.22952 0.23198 0.23331 0.23745 Eigenvalues --- 0.23926 0.24060 0.24387 0.24626 0.24931 Eigenvalues --- 0.24982 0.24994 0.24997 0.25000 0.25167 Eigenvalues --- 0.25888 0.26624 0.27574 0.28934 0.29674 Eigenvalues --- 0.31487 0.31931 0.32328 0.33383 0.35291 Eigenvalues --- 0.35880 0.38206 0.39075 0.41977 0.42469 Eigenvalues --- 0.42612 0.42846 0.44220 0.45777 0.45863 Eigenvalues --- 0.45944 0.46580 0.46655 0.47181 0.47334 Eigenvalues --- 0.47586 0.47806 0.48456 0.49038 0.49675 Eigenvalues --- 0.49878 0.50514 0.50607 0.51626 0.52375 Eigenvalues --- 0.52737 0.54503 0.54904 0.58055 0.59557 Eigenvalues --- 0.60916 0.61991 0.62270 0.63081 0.63727 Eigenvalues --- 0.64980 0.66259 0.67749 0.68907 0.75060 Eigenvalues --- 0.78769 1.25210 1.38407 RFO step: Lambda=-7.85893804D-04 EMin= 1.95399029D-03 Quartic linear search produced a step of -0.32811. Iteration 1 RMS(Cart)= 0.09101670 RMS(Int)= 0.00226566 Iteration 2 RMS(Cart)= 0.00402420 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00001768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28398 -0.00032 -0.00038 0.00046 0.00009 3.28407 R2 3.24206 0.00033 -0.00008 0.00176 0.00168 3.24374 R3 2.56886 0.00005 0.00088 -0.00166 -0.00078 2.56808 R4 2.53481 0.00018 0.00085 -0.00181 -0.00095 2.53385 R5 2.64672 0.00059 0.00186 -0.00447 -0.00261 2.64411 R6 1.83986 -0.00008 0.00155 0.00040 0.00195 1.84181 R7 2.54663 0.00071 0.00036 -0.00093 -0.00058 2.54605 R8 2.54805 0.00016 -0.00009 0.00078 0.00068 2.54873 R9 2.71440 0.00160 0.00190 -0.00245 -0.00055 2.71384 R10 2.49719 0.00007 0.00004 0.00031 0.00036 2.49754 R11 2.56700 -0.00012 -0.00020 0.00040 0.00021 2.56721 R12 2.48842 0.00083 0.00051 -0.00093 -0.00041 2.48801 R13 2.46211 -0.00029 -0.00008 -0.00021 -0.00029 2.46182 R14 2.60109 0.00001 0.00038 -0.00135 -0.00097 2.60011 R15 2.19664 0.00050 0.00017 0.00027 0.00043 2.19708 R16 2.04139 0.00068 0.00024 0.00364 0.00389 2.04527 R17 2.04138 0.00041 -0.00006 0.00416 0.00409 2.04548 R18 2.93092 0.00218 0.00284 -0.00333 -0.00049 2.93043 R19 2.06087 0.00005 -0.00034 0.00392 0.00359 2.06446 R20 2.06287 -0.00011 -0.00026 0.00368 0.00342 2.06629 R21 2.95971 0.00000 0.00138 -0.00266 -0.00127 2.95843 R22 2.86731 0.00227 0.00260 -0.00427 -0.00167 2.86564 R23 2.89207 0.00103 0.00149 -0.00241 -0.00092 2.89114 R24 2.83506 -0.00035 0.00021 -0.00019 0.00001 2.83507 R25 2.06766 0.00006 -0.00100 0.00550 0.00450 2.07215 R26 2.06112 0.00059 0.00037 0.00390 0.00427 2.06539 R27 2.06454 0.00059 -0.00015 0.00465 0.00450 2.06904 R28 2.06452 0.00047 -0.00065 0.00496 0.00431 2.06884 R29 2.59327 -0.00016 -0.00059 0.00195 0.00135 2.59462 R30 2.03982 0.00087 0.00026 0.00416 0.00442 2.04424 R31 2.77276 0.00049 0.00047 -0.00013 0.00034 2.77311 R32 2.70128 0.00038 0.00166 -0.00531 -0.00365 2.69763 R33 2.65149 -0.00061 -0.00081 0.00244 0.00163 2.65312 R34 2.64889 0.00048 0.00038 -0.00089 -0.00051 2.64838 R35 2.61798 0.00001 -0.00043 0.00168 0.00125 2.61923 R36 2.05016 0.00061 0.00007 0.00359 0.00366 2.05382 R37 2.64969 0.00008 0.00009 -0.00006 0.00003 2.64973 R38 2.04968 0.00046 -0.00005 0.00394 0.00389 2.05357 R39 2.64754 -0.00018 -0.00035 0.00044 0.00009 2.64763 R40 2.61989 0.00023 -0.00001 0.00148 0.00147 2.62136 R41 2.04980 0.00044 -0.00010 0.00399 0.00389 2.05370 R42 2.04788 0.00034 -0.00006 0.00413 0.00407 2.05195 R43 2.63439 0.00019 -0.00023 0.00047 0.00023 2.63462 R44 2.63610 0.00114 0.00006 0.00144 0.00150 2.63761 R45 2.62291 -0.00012 -0.00019 0.00064 0.00045 2.62336 R46 2.04482 0.00059 -0.00015 0.00479 0.00464 2.04946 R47 2.62428 -0.00051 -0.00092 0.00223 0.00131 2.62560 R48 2.62944 -0.00023 -0.00017 0.00093 0.00076 2.63020 R49 2.04794 0.00064 -0.00013 0.00474 0.00461 2.05255 R50 2.61835 0.00003 -0.00069 0.00261 0.00191 2.62026 R51 2.04930 0.00042 -0.00043 0.00482 0.00439 2.05369 A1 1.56320 -0.00055 -0.00066 0.00177 0.00112 1.56432 A2 1.85776 -0.00050 0.00315 -0.00694 -0.00379 1.85397 A3 1.91802 -0.00083 -0.00060 -0.00001 -0.00052 1.91750 A4 2.11819 -0.00054 0.00046 -0.00255 -0.00195 2.11624 A5 2.24366 0.00135 0.00114 -0.00084 0.00043 2.24409 A6 1.77872 0.00118 0.00118 -0.00085 0.00030 1.77902 A7 1.78058 0.00067 0.00096 -0.00148 -0.00050 1.78008 A8 1.96303 -0.00011 0.00001 0.00151 0.00154 1.96457 A9 2.01862 -0.00097 -0.00125 0.00140 0.00017 2.01879 A10 2.11763 0.00054 0.00046 0.00030 0.00077 2.11840 A11 2.14665 0.00045 0.00089 -0.00167 -0.00076 2.14589 A12 1.92866 -0.00002 -0.00027 0.00102 0.00071 1.92937 A13 2.13981 0.00015 -0.00013 0.00115 0.00100 2.14081 A14 2.21467 -0.00012 0.00039 -0.00205 -0.00168 2.21299 A15 1.95179 0.00144 0.00569 -0.01018 -0.00445 1.94733 A16 1.88727 0.00033 0.00072 0.00635 0.00716 1.89443 A17 1.88388 -0.00132 -0.00360 -0.00198 -0.00561 1.87827 A18 1.92608 -0.00027 0.00348 -0.00459 -0.00106 1.92502 A19 1.91238 -0.00029 -0.00600 0.01002 0.00398 1.91636 A20 1.90128 0.00008 -0.00058 0.00057 -0.00002 1.90125 A21 1.92809 -0.00209 -0.00499 0.00440 -0.00058 1.92751 A22 1.92874 0.00030 0.00158 -0.00349 -0.00189 1.92685 A23 1.86934 0.00080 0.00044 -0.00330 -0.00288 1.86646 A24 1.90785 0.00106 -0.00228 0.00827 0.00600 1.91385 A25 1.91087 0.00170 0.00787 -0.00811 -0.00026 1.91061 A26 1.91866 -0.00179 -0.00248 0.00188 -0.00062 1.91805 A27 1.93718 0.00045 0.00217 -0.00452 -0.00234 1.93485 A28 1.90785 -0.00015 -0.00002 0.00195 0.00194 1.90979 A29 1.88617 -0.00015 -0.00173 0.00389 0.00216 1.88833 A30 1.91740 -0.00040 0.00176 -0.00474 -0.00297 1.91442 A31 1.91278 -0.00023 -0.00007 -0.00120 -0.00127 1.91151 A32 1.90188 0.00048 -0.00228 0.00494 0.00265 1.90453 A33 1.91982 0.00034 0.00169 -0.00725 -0.00556 1.91425 A34 1.93162 0.00002 0.00009 -0.00039 -0.00030 1.93132 A35 1.92674 -0.00016 0.00022 -0.00122 -0.00100 1.92575 A36 1.89914 -0.00017 -0.00182 0.00473 0.00291 1.90204 A37 1.89184 -0.00013 -0.00080 0.00339 0.00258 1.89442 A38 1.89387 0.00010 0.00055 0.00103 0.00158 1.89545 A39 1.98179 0.00058 0.00046 -0.00177 -0.00132 1.98047 A40 2.15502 0.00044 0.00037 -0.00237 -0.00203 2.15299 A41 2.14627 -0.00102 -0.00101 0.00449 0.00346 2.14973 A42 1.92742 0.00045 0.00102 -0.00272 -0.00170 1.92572 A43 2.10488 0.00010 0.00048 0.00047 0.00096 2.10584 A44 2.25066 -0.00055 -0.00146 0.00220 0.00075 2.25141 A45 1.98929 -0.00037 -0.00083 0.00114 0.00031 1.98961 A46 2.07911 0.00139 0.00247 -0.00656 -0.00408 2.07503 A47 2.21474 -0.00102 -0.00163 0.00540 0.00377 2.21851 A48 2.12417 -0.00134 -0.00284 0.00759 0.00475 2.12891 A49 2.08608 0.00138 0.00303 -0.00833 -0.00530 2.08078 A50 2.07294 -0.00004 -0.00019 0.00074 0.00056 2.07349 A51 2.10959 0.00006 0.00017 -0.00060 -0.00043 2.10916 A52 2.10050 -0.00033 -0.00081 0.00187 0.00106 2.10156 A53 2.07301 0.00027 0.00067 -0.00135 -0.00069 2.07232 A54 2.09169 0.00011 0.00026 -0.00089 -0.00062 2.09106 A55 2.10451 -0.00012 -0.00032 0.00071 0.00038 2.10489 A56 2.08697 0.00001 0.00007 0.00016 0.00023 2.08720 A57 2.09445 0.00001 -0.00010 -0.00030 -0.00040 2.09406 A58 2.09811 0.00002 0.00040 -0.00119 -0.00079 2.09732 A59 2.09062 -0.00003 -0.00031 0.00149 0.00119 2.09181 A60 2.09286 -0.00010 0.00005 -0.00060 -0.00054 2.09232 A61 2.08783 0.00004 0.00015 -0.00019 -0.00003 2.08780 A62 2.10249 0.00007 -0.00020 0.00078 0.00057 2.10307 A63 2.10863 -0.00001 0.00003 -0.00018 -0.00015 2.10849 A64 2.07813 0.00020 0.00085 -0.00175 -0.00090 2.07723 A65 2.09641 -0.00019 -0.00088 0.00193 0.00104 2.09745 A66 2.09955 -0.00095 -0.00011 -0.00204 -0.00213 2.09742 A67 2.13514 0.00186 0.00136 0.00057 0.00195 2.13708 A68 2.04832 -0.00090 -0.00119 0.00145 0.00026 2.04858 A69 2.09361 0.00040 0.00028 -0.00073 -0.00046 2.09316 A70 2.08414 -0.00005 0.00035 -0.00013 0.00023 2.08437 A71 2.10537 -0.00035 -0.00063 0.00083 0.00019 2.10557 A72 2.07413 -0.00008 -0.00025 -0.00025 -0.00050 2.07363 A73 2.07719 -0.00020 -0.00022 -0.00039 -0.00060 2.07658 A74 2.13187 0.00028 0.00046 0.00064 0.00110 2.13297 A75 2.06648 -0.00011 -0.00028 -0.00040 -0.00069 2.06579 A76 2.09384 0.00017 0.00036 0.00063 0.00099 2.09483 A77 2.12281 -0.00006 -0.00005 -0.00021 -0.00026 2.12255 A78 2.08086 0.00009 -0.00036 0.00035 -0.00002 2.08084 A79 2.12115 0.00002 0.00076 -0.00146 -0.00069 2.12046 A80 2.08117 -0.00012 -0.00040 0.00112 0.00071 2.08189 A81 2.08261 0.00094 -0.00023 0.00217 0.00195 2.08456 A82 2.05522 -0.00117 -0.00084 -0.00086 -0.00171 2.05351 A83 2.14520 0.00024 0.00110 -0.00126 -0.00017 2.14503 A84 3.12451 0.00196 0.01499 0.00246 0.01745 3.14196 A85 3.15842 -0.00097 -0.00921 -0.00739 -0.01659 3.14182 D1 0.00332 -0.00016 -0.00308 0.00460 0.00151 0.00483 D2 -3.12246 -0.00023 0.00437 -0.01940 -0.01502 -3.13748 D3 0.00247 0.00009 0.00121 -0.00020 0.00101 0.00349 D4 -3.11854 0.00003 -0.00132 0.00211 0.00080 -3.11774 D5 1.23754 -0.00115 0.02014 -0.05221 -0.03207 1.20547 D6 -0.87605 -0.00130 0.02523 -0.06320 -0.03797 -0.91402 D7 -2.96574 0.00021 0.02707 -0.06150 -0.03443 -3.00016 D8 -0.01572 0.00133 0.00916 0.00344 0.01258 -0.00315 D9 3.04556 0.00110 0.02853 -0.03766 -0.00908 3.03648 D10 0.00918 -0.00098 -0.00639 -0.00172 -0.00811 0.00107 D11 -3.14075 -0.00025 -0.00617 0.01164 0.00548 -3.13528 D12 -3.04471 -0.00061 -0.02753 0.04325 0.01573 -3.02898 D13 0.08854 0.00012 -0.02731 0.05662 0.02932 0.11786 D14 -1.44938 0.00066 0.00767 -0.01076 -0.00311 -1.45249 D15 2.70972 -0.00014 -0.00093 -0.00287 -0.00377 2.70595 D16 0.65539 0.00031 0.00131 -0.00588 -0.00454 0.65085 D17 1.59560 0.00025 0.03095 -0.06018 -0.02927 1.56633 D18 -0.52848 -0.00055 0.02235 -0.05229 -0.02993 -0.55841 D19 -2.58281 -0.00010 0.02459 -0.05530 -0.03070 -2.61351 D20 0.01799 -0.00132 -0.00943 -0.00419 -0.01362 0.00438 D21 3.13460 -0.00030 -0.00033 -0.00291 -0.00323 3.13137 D22 -0.01287 0.00077 0.00584 0.00324 0.00908 -0.00380 D23 -3.12902 -0.00026 -0.00343 0.00190 -0.00152 -3.13054 D24 0.00173 0.00015 0.00054 -0.00078 -0.00025 0.00149 D25 -3.13107 -0.00062 0.00031 -0.01488 -0.01455 3.13756 D26 -0.00820 0.00018 0.00408 -0.00772 -0.00364 -0.01185 D27 3.11767 0.00027 -0.00329 0.01608 0.01280 3.13046 D28 0.01029 -0.00012 -0.00315 0.00767 0.00452 0.01480 D29 -3.14055 -0.00002 -0.00130 0.00618 0.00487 -3.13568 D30 1.10046 -0.00050 0.01683 -0.06394 -0.04706 1.05340 D31 -3.05677 -0.00076 0.01418 -0.06002 -0.04584 -3.10260 D32 -0.95410 -0.00126 0.01455 -0.05760 -0.04304 -0.99714 D33 -3.08115 0.00070 0.02413 -0.06580 -0.04168 -3.12283 D34 -0.95519 0.00043 0.02147 -0.06189 -0.04046 -0.99565 D35 1.14748 -0.00007 0.02184 -0.05947 -0.03766 1.10982 D36 -0.98763 0.00044 0.02175 -0.06162 -0.03984 -1.02748 D37 1.13833 0.00017 0.01910 -0.05770 -0.03862 1.09971 D38 -3.04219 -0.00033 0.01947 -0.05528 -0.03582 -3.07801 D39 -0.94456 -0.00131 -0.01308 -0.03418 -0.04725 -0.99181 D40 1.17309 -0.00162 -0.00947 -0.04171 -0.05118 1.12192 D41 -3.04246 -0.00120 -0.01320 -0.03246 -0.04565 -3.08811 D42 -3.07013 0.00040 -0.00639 -0.04285 -0.04925 -3.11938 D43 -0.95247 0.00009 -0.00279 -0.05039 -0.05318 -1.00566 D44 1.11516 0.00051 -0.00651 -0.04113 -0.04765 1.06751 D45 1.11515 -0.00125 -0.01311 -0.03920 -0.05230 1.06285 D46 -3.05037 -0.00156 -0.00950 -0.04673 -0.05624 -3.10661 D47 -0.98274 -0.00115 -0.01323 -0.03748 -0.05071 -1.03345 D48 0.02601 -0.00023 -0.00106 -0.09181 -0.09286 -0.06685 D49 -3.09450 -0.00049 -0.00731 -0.09081 -0.09810 3.09058 D50 2.11699 -0.00132 -0.00238 -0.09298 -0.09538 2.02161 D51 -1.00352 -0.00158 -0.00863 -0.09199 -0.10062 -1.10414 D52 -2.07013 -0.00006 -0.00182 -0.08670 -0.08853 -2.15866 D53 1.09255 -0.00032 -0.00807 -0.08570 -0.09377 0.99877 D54 1.00251 0.00000 0.00153 0.00232 0.00385 1.00635 D55 3.10165 0.00003 0.00042 0.00325 0.00367 3.10532 D56 -1.08446 0.00005 0.00130 0.00349 0.00479 -1.07967 D57 -1.10953 0.00016 -0.00107 0.00597 0.00490 -1.10463 D58 0.98961 0.00018 -0.00218 0.00690 0.00472 0.99433 D59 3.08668 0.00021 -0.00129 0.00714 0.00584 3.09252 D60 3.08452 -0.00005 0.00070 0.00356 0.00425 3.08877 D61 -1.09953 -0.00003 -0.00041 0.00449 0.00408 -1.09545 D62 0.99755 -0.00000 0.00047 0.00473 0.00520 1.00275 D63 2.24567 -0.00012 -0.03094 0.06889 0.03795 2.28362 D64 -0.87864 -0.00022 -0.02283 0.04272 0.01989 -0.85876 D65 -1.90792 0.00008 -0.02711 0.06152 0.03441 -1.87351 D66 1.25095 -0.00001 -0.01900 0.03535 0.01635 1.26730 D67 0.18785 -0.00014 -0.02754 0.06023 0.03269 0.22054 D68 -2.93646 -0.00023 -0.01944 0.03406 0.01462 -2.92184 D69 -0.00758 -0.00001 0.00077 -0.00403 -0.00326 -0.01084 D70 -3.13907 -0.00013 -0.00126 -0.00233 -0.00360 3.14052 D71 3.11124 0.00008 0.00359 -0.00661 -0.00302 3.10822 D72 -0.02025 -0.00005 0.00156 -0.00491 -0.00336 -0.02361 D73 3.01891 -0.00034 0.01468 -0.05020 -0.03551 2.98339 D74 -0.12249 -0.00037 0.01443 -0.04770 -0.03327 -0.15576 D75 -0.13325 -0.00022 0.01680 -0.05193 -0.03514 -0.16839 D76 3.00854 -0.00025 0.01655 -0.04944 -0.03289 2.97565 D77 3.13271 0.00003 0.00318 -0.00109 0.00209 3.13479 D78 -0.02302 0.00005 0.00660 -0.00878 -0.00217 -0.02519 D79 -0.00909 0.00006 0.00343 -0.00357 -0.00015 -0.00923 D80 3.11837 0.00008 0.00686 -0.01126 -0.00440 3.11397 D81 -3.13455 -0.00004 -0.00328 0.00169 -0.00158 -3.13613 D82 0.00050 -0.00006 -0.00343 0.00156 -0.00186 -0.00136 D83 0.00724 -0.00007 -0.00353 0.00412 0.00059 0.00783 D84 -3.14089 -0.00009 -0.00367 0.00398 0.00031 -3.14058 D85 0.00336 0.00002 -0.00052 0.00084 0.00032 0.00368 D86 3.13931 -0.00001 0.00075 -0.00313 -0.00238 3.13693 D87 -3.12432 0.00001 -0.00389 0.00839 0.00449 -3.11983 D88 0.01164 -0.00002 -0.00262 0.00441 0.00179 0.01343 D89 -3.13651 -0.00015 -0.00210 -0.00241 -0.00451 -3.14102 D90 0.00433 -0.00010 -0.00234 0.00141 -0.00093 0.00341 D91 0.01066 -0.00012 -0.00336 0.00152 -0.00184 0.00882 D92 -3.13168 -0.00007 -0.00360 0.00534 0.00175 -3.12993 D93 3.13468 0.00014 0.00200 0.00295 0.00496 3.13964 D94 -0.00731 0.00015 0.00301 0.00095 0.00395 -0.00336 D95 -0.00616 0.00009 0.00224 -0.00088 0.00136 -0.00479 D96 3.13504 0.00010 0.00324 -0.00288 0.00036 3.13539 D97 0.00031 -0.00001 0.00072 -0.00193 -0.00120 -0.00090 D98 -3.13468 0.00001 0.00086 -0.00178 -0.00091 -3.13559 D99 -3.14088 -0.00001 -0.00029 0.00010 -0.00019 -3.14107 D100 0.00732 0.00000 -0.00015 0.00025 0.00010 0.00742 D101 -3.12961 0.00010 -0.00279 0.00629 0.00349 -3.12612 D102 0.00021 -0.00004 -0.00269 0.00318 0.00048 0.00069 D103 -0.00807 0.00038 0.00315 0.00533 0.00849 0.00042 D104 3.12174 0.00024 0.00326 0.00222 0.00549 3.12723 D105 0.00567 -0.00029 0.00270 -0.01141 -0.00871 -0.00304 D106 3.12770 -0.00005 0.00459 -0.00814 -0.00354 3.12416 D107 -3.11542 -0.00054 -0.00338 -0.01040 -0.01378 -3.12921 D108 0.00661 -0.00029 -0.00149 -0.00713 -0.00862 -0.00201 D109 -3.13808 -0.00015 -0.00181 -0.00112 -0.00292 -3.14100 D110 0.00315 -0.00019 -0.00272 0.00010 -0.00262 0.00052 D111 0.01544 -0.00001 -0.00192 0.00204 0.00012 0.01555 D112 -3.12652 -0.00005 -0.00283 0.00325 0.00042 -3.12611 D113 -3.13827 -0.00013 -0.00048 -0.00285 -0.00333 3.14158 D114 -0.00768 0.00009 0.00222 -0.00022 0.00200 -0.00568 D115 0.00369 -0.00009 0.00043 -0.00407 -0.00363 0.00006 D116 3.13428 0.00013 0.00313 -0.00144 0.00170 3.13598 D117 -0.00523 0.00018 0.00128 0.00239 0.00366 -0.00157 D118 3.13373 0.00020 0.00064 0.00479 0.00543 3.13915 D119 -3.13563 -0.00005 -0.00147 -0.00029 -0.00176 -3.13739 D120 0.00333 -0.00002 -0.00211 0.00211 0.00000 0.00333 D121 3.12240 0.00028 0.00112 0.00653 0.00765 3.13006 D122 0.00008 0.00001 -0.00074 0.00328 0.00254 0.00262 D123 -0.01662 0.00025 0.00174 0.00419 0.00593 -0.01069 D124 -3.13894 -0.00001 -0.00013 0.00094 0.00081 -3.13813 Item Value Threshold Converged? Maximum Force 0.002270 0.000002 NO RMS Force 0.000625 0.000001 NO Maximum Displacement 0.419021 0.000006 NO RMS Displacement 0.091677 0.000004 NO Predicted change in Energy=-5.757499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 8.113590 6.734367 2 9 0 -1.992859 10.752516 2.853558 3 9 0 2.492374 9.468018 0.078689 4 8 0 1.090464 8.373976 4.514524 5 7 0 1.091660 11.218208 5.036191 6 7 0 2.240904 10.928895 5.677117 7 7 0 2.530098 12.676213 4.259031 8 7 0 -0.537068 7.346722 6.510783 9 7 0 3.726495 4.086367 11.894182 10 6 0 3.068459 11.827847 5.173355 11 6 0 1.282929 12.258548 4.199421 12 6 0 -0.073367 10.391983 5.186055 13 6 0 -0.029002 9.166228 4.237227 14 6 0 -1.342600 8.329499 4.396111 15 6 0 -1.314173 7.094296 3.493811 16 6 0 -1.494596 7.906476 5.827446 17 6 0 -2.204658 7.404521 8.101594 18 6 0 -0.908816 7.061482 7.804460 19 6 0 2.939172 4.593663 11.205334 20 6 0 0.068892 6.434213 8.701163 21 6 0 -0.172032 6.284943 10.076229 22 6 0 0.764768 5.681509 10.900465 23 6 0 1.972046 5.216354 10.359906 24 6 0 2.227111 5.367455 8.990565 25 6 0 1.282167 5.971334 8.174090 26 6 0 0.110033 9.641341 2.803874 27 6 0 1.253490 9.329019 2.069913 28 6 0 1.383638 9.782151 0.764198 29 6 0 0.404263 10.549184 0.145381 30 6 0 -0.741347 10.867701 0.868811 31 6 0 -0.867720 10.411361 2.172037 32 1 0 4.102283 11.881554 5.489140 33 1 0 0.491164 12.666858 3.584584 34 1 0 0.928525 7.969337 5.386289 35 1 0 -2.190333 8.966993 4.118007 36 1 0 -2.751188 7.265017 9.024662 37 1 0 -1.092954 6.657514 10.517029 38 1 0 0.576010 5.571909 11.965020 39 1 0 3.166508 5.010780 8.576577 40 1 0 1.472523 6.085870 7.111215 41 1 0 2.040446 8.743738 2.532884 42 1 0 0.545291 10.889357 -0.876451 43 1 0 -1.538198 11.466391 0.435612 44 1 0 -0.958313 10.998626 4.980298 45 1 0 -0.108329 10.054629 6.225559 46 1 0 -0.439572 6.483965 3.732819 47 1 0 -2.217771 6.492246 3.634627 48 1 0 -1.253679 7.392612 2.442197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.792161 0.000000 3 F 8.711382 5.428366 0.000000 4 O 4.628392 4.233573 4.779007 0.000000 5 N 5.381325 3.807232 5.440772 2.891678 0.000000 6 N 6.009918 5.091988 5.791356 3.033604 1.347312 7 N 7.557343 5.112055 5.269649 4.543905 2.190630 8 N 2.553584 5.205195 7.419519 2.772934 4.451470 9 N 9.358678 12.604818 13.041898 8.932615 10.239021 10 C 7.252924 5.670515 5.644138 4.034322 2.073212 11 C 6.452153 3.848411 5.121548 3.902081 1.348731 12 C 3.991920 3.042199 5.789813 2.424420 1.436105 13 C 3.993639 2.878816 4.872562 1.399201 2.470799 14 C 2.852741 2.945050 5.885864 2.436350 3.831445 15 C 3.775863 3.775329 5.638034 2.908902 5.017332 16 C 1.737855 4.146350 7.168163 2.936811 4.275790 17 C 1.716512 6.228628 9.522980 4.966362 5.899714 18 C 2.543549 6.269793 8.777645 4.067363 5.379925 19 C 8.198119 11.489498 12.155707 7.904140 9.238843 20 C 3.984711 7.555994 9.456443 4.725912 6.112667 21 C 4.722149 8.685711 10.825056 6.073756 7.164915 22 C 6.096221 9.903147 11.594530 6.937990 8.071654 23 C 6.774085 10.134831 11.137810 6.701959 8.070890 24 C 6.289971 9.190750 9.813589 5.510542 7.152457 25 C 4.967821 7.867245 8.900950 4.381993 6.116567 26 C 5.217590 2.378935 3.623842 2.343882 2.904022 27 C 6.403824 3.630321 2.349283 2.629601 3.520516 28 C 7.570728 4.087513 1.340858 4.016697 4.516352 29 C 7.789861 3.622397 2.352356 4.928672 4.983987 30 C 6.850065 2.349206 3.611144 4.781780 4.566161 31 C 5.521114 1.358969 4.069673 3.670513 3.562802 32 H 8.103042 6.735858 6.139214 4.724832 3.115933 33 H 6.525425 3.220167 5.150604 4.433147 2.136901 34 H 4.120460 4.763958 5.732564 0.974644 3.271750 35 H 2.858300 2.196797 6.204423 3.357459 4.084423 36 H 2.451566 7.128831 10.600877 6.027390 6.804638 37 H 4.463618 8.735425 11.389138 6.613897 7.457349 38 H 6.807416 10.791502 12.654525 7.976600 8.952948 39 H 7.112376 9.609347 9.619540 5.667568 7.441202 40 H 4.891123 7.205144 7.869908 3.481983 5.549025 41 H 6.563459 4.517253 2.598441 2.228471 3.645510 42 H 8.828025 4.513746 2.592996 5.973857 5.946932 43 H 7.276278 2.561796 4.512915 5.754165 5.305005 44 H 3.926442 2.377788 6.186742 3.362027 2.062458 45 H 3.488954 3.925415 6.700133 2.681296 2.051460 46 H 4.246190 4.626697 5.554597 2.554254 5.143589 47 H 3.576558 4.337114 6.609493 3.906347 5.937293 48 H 4.675746 3.464760 4.891462 3.279119 5.183109 6 7 8 9 10 6 N 0.000000 7 N 2.268859 0.000000 8 N 4.609132 6.548388 0.000000 9 N 9.363710 11.554755 7.601899 0.000000 10 C 1.321642 1.358509 5.905000 10.272928 0.000000 11 C 2.206645 1.316598 5.725454 11.487598 2.078983 12 C 2.425957 3.585403 3.353139 9.959855 3.454409 13 C 3.214460 4.343900 2.955976 9.926616 4.189847 14 C 4.608616 5.823273 2.467097 9.996047 5.683308 15 C 5.666529 6.820688 3.125656 10.248034 6.665946 16 C 4.807450 6.434942 1.302741 8.868952 6.051980 17 C 6.169467 8.060642 2.305401 7.782830 7.479717 18 C 5.422472 7.478062 1.375921 6.860266 6.742378 19 C 8.437056 10.665181 6.457739 1.162643 9.419920 20 C 5.836494 8.046903 2.449005 5.393126 7.108736 21 C 6.836719 9.054813 3.738051 4.830860 8.078536 22 C 7.549662 9.805658 4.872065 3.507675 8.711156 23 C 7.391476 9.653061 5.064569 2.590168 8.474330 24 C 6.473696 8.711898 4.208028 3.510033 7.550869 25 C 5.633068 7.863868 2.822746 4.833935 6.818650 26 C 3.801833 4.145437 4.407402 11.250344 4.375790 27 C 4.067740 4.198294 5.182367 11.406902 4.378311 28 C 5.117295 4.680152 6.530212 12.720357 5.144333 29 C 5.841022 5.095639 7.187504 13.814469 5.832104 30 C 5.658390 5.046451 6.653636 13.693317 5.828002 31 C 4.713489 4.585877 5.322224 12.475275 5.148578 32 H 2.099435 2.148585 6.567499 10.096074 1.082311 33 H 3.234316 2.147608 6.158227 12.375040 3.141749 34 H 3.250524 5.098081 1.949385 8.078290 4.417325 35 H 5.090752 6.005054 3.329256 10.922375 6.078910 36 H 7.039250 8.937800 3.350909 7.765201 8.337882 37 H 7.265264 9.408177 4.102929 5.633333 8.520831 38 H 8.426559 10.661701 5.842740 3.483879 9.564297 39 H 6.654900 8.820719 4.841550 3.489216 7.619970 40 H 5.109006 7.258516 2.447187 5.652891 6.266787 41 H 3.834227 4.322465 4.941550 10.590928 4.188154 42 H 6.769485 5.788393 8.263957 14.815188 6.621729 43 H 6.484126 5.712551 7.408214 14.610975 6.618017 44 H 3.274967 3.937453 3.981989 10.841059 4.115796 45 H 2.565936 4.207284 2.756435 9.080712 3.787271 46 H 5.542801 6.887654 2.910487 9.471665 6.552748 47 H 6.613275 7.821356 3.439064 10.456711 7.666848 48 H 5.931452 6.747911 4.131468 11.183623 6.768413 11 12 13 14 15 11 C 0.000000 12 C 2.509393 0.000000 13 C 3.359320 1.550715 0.000000 14 C 4.729642 2.547313 1.565535 0.000000 15 C 5.823429 3.908711 2.548967 1.529928 0.000000 16 C 5.413468 2.934113 2.502746 1.500257 2.477506 17 C 7.138053 4.686971 4.771836 3.915269 4.703282 18 C 6.693993 4.318131 4.234286 3.662359 4.329790 19 C 10.515532 8.884122 8.847199 8.868797 9.154873 20 C 7.460728 5.295297 5.234522 4.910997 5.428176 21 C 8.505159 6.386807 6.512772 6.149323 6.729618 22 C 9.403718 7.452886 7.561222 7.332085 7.821540 23 C 9.381841 7.598656 7.555983 7.499693 7.840226 24 C 8.445928 6.709126 6.489603 6.528824 6.762912 25 C 7.438216 5.505267 5.236926 5.169474 5.468732 26 C 3.189516 2.504373 1.516431 2.523151 2.998635 27 C 3.621852 3.549758 2.523596 3.626282 3.689765 28 C 4.235970 4.695485 3.799585 4.767952 4.685460 29 C 4.486560 5.065692 4.340909 5.103649 5.108939 30 C 4.138250 4.394440 3.840400 4.387006 4.632207 31 C 3.485352 3.116998 2.553197 3.083207 3.598517 32 H 3.123181 4.443730 5.099784 6.592311 7.499145 33 H 1.082420 2.838743 3.598739 4.778488 5.858407 34 H 4.464481 2.629276 1.915659 2.503633 3.062166 35 H 4.785866 2.766382 2.173766 1.096537 2.159692 36 H 8.030716 5.628814 5.826185 4.953859 5.717033 37 H 8.770894 6.588255 6.845550 6.350078 7.040263 38 H 10.272070 8.343211 8.544235 8.280927 8.812028 39 H 8.673956 7.137911 6.805071 6.987292 7.088868 40 H 6.827624 4.963731 4.472471 4.508944 4.676346 41 H 3.962962 3.771503 2.714019 3.884354 3.859729 42 H 5.308792 6.114254 5.426665 6.157671 6.079415 43 H 4.769961 5.085940 4.692622 5.056076 5.340223 44 H 2.687069 1.092465 2.184823 2.759201 4.192859 45 H 3.301226 1.093434 2.179223 2.801138 4.204768 46 H 6.044050 4.185523 2.759988 2.159030 1.092958 47 H 6.769353 4.713104 3.507709 2.172851 1.094890 48 H 5.761905 4.232980 2.804939 2.168743 1.094781 16 17 18 19 20 16 C 0.000000 17 C 2.434727 0.000000 18 C 2.228393 1.373015 0.000000 19 C 7.717170 6.632730 5.697639 0.000000 20 C 3.587521 2.543621 1.467466 4.230485 0.000000 21 C 4.736106 3.046998 2.511333 3.716840 1.403969 22 C 5.982535 4.429440 3.780272 2.450385 2.426465 23 C 6.308530 5.228087 4.270148 1.427525 2.802962 24 C 5.504821 4.957871 3.756409 2.451732 2.424796 25 C 4.118485 3.770574 2.474965 3.719151 1.401463 26 C 3.837522 6.198951 5.718355 10.201353 6.713076 27 C 4.867716 7.214129 6.534701 10.426938 7.331893 28 C 6.118731 8.506843 7.888135 11.762543 8.713936 29 C 6.547933 8.944087 8.517613 12.814701 9.499835 30 C 5.824457 8.151567 7.913190 12.639363 9.036485 31 C 4.475426 6.781456 6.553439 11.399057 7.702236 32 H 6.873191 8.163715 7.328363 9.334937 7.500591 33 H 5.624492 7.440634 7.154547 11.368599 8.074873 34 H 2.463754 4.184344 3.169791 7.021336 3.752862 35 H 2.128598 4.279076 4.343178 9.781005 5.703017 36 H 3.494665 1.081763 2.219157 6.653696 2.957658 37 H 4.869642 2.761925 2.748660 4.581625 2.167283 38 H 6.885305 5.100651 4.661952 2.668075 3.413722 39 H 6.137481 5.899579 4.627073 2.671335 3.411291 40 H 3.710318 4.030056 2.665179 4.597777 2.149292 41 H 4.904250 7.129161 6.270378 9.656201 6.875216 42 H 7.615836 10.015568 9.598191 13.832424 10.573834 43 H 6.461174 8.701163 8.608093 13.537657 9.809429 44 H 3.250638 4.920717 4.845559 9.744999 5.977780 45 H 2.587429 3.864864 3.477447 7.994222 4.389470 46 H 2.743004 4.800953 4.139079 8.415915 4.994542 47 H 2.707671 4.559190 4.407369 9.354907 5.558955 48 H 3.432493 5.738753 5.383534 10.109733 6.468569 21 22 23 24 25 21 C 0.000000 22 C 1.386035 0.000000 23 C 2.412349 1.402174 0.000000 24 C 2.788609 2.425860 1.401065 0.000000 25 C 2.414783 2.790129 2.413238 1.387163 0.000000 26 C 8.014493 9.036798 8.952162 7.811739 6.609241 27 C 8.683294 9.566703 9.281934 8.033514 6.966766 28 C 10.067993 10.951811 10.642853 9.374119 8.333014 29 C 10.823012 11.810844 11.628995 10.412030 9.283727 30 C 10.300598 11.392939 11.374581 10.248285 9.024196 31 C 8.943576 10.060913 10.104136 9.028360 7.769201 32 H 8.404356 8.880428 8.525676 7.629530 7.077620 33 H 9.127438 10.118897 10.178801 9.247671 8.155936 34 H 5.103327 5.972195 5.779681 4.631082 3.448030 35 H 6.838665 8.094984 8.387729 7.497487 6.122421 36 H 2.952691 4.288133 5.318725 5.327792 4.320306 37 H 1.086835 2.133246 3.390553 3.875200 3.406084 38 H 2.153026 1.086702 2.156787 3.408126 3.876771 39 H 3.875345 3.408619 2.156214 1.086770 2.152998 40 H 3.396395 3.875930 3.399936 2.148832 1.085843 41 H 8.236673 9.001167 8.585416 7.289429 6.331225 42 H 11.902788 12.878882 12.667845 11.431444 10.326772 43 H 11.029746 12.177095 12.242400 11.160725 9.901219 44 H 6.986097 8.141813 8.423885 7.611784 6.363467 45 H 5.389086 6.460745 6.695498 5.921921 4.733239 46 H 6.352167 7.312285 7.165264 6.000140 4.790831 47 H 6.761823 7.895900 8.025698 7.050404 5.755661 48 H 7.789437 8.862522 8.822217 7.687541 6.426908 26 27 28 29 30 26 C 0.000000 27 C 1.394181 0.000000 28 C 2.408771 1.388222 0.000000 29 C 2.824595 2.431834 1.389406 0.000000 30 C 2.444029 2.790980 2.388498 1.391843 0.000000 31 C 1.395761 2.383574 2.728832 2.396720 1.386584 32 H 5.307285 5.130513 5.841541 6.633726 6.770236 33 H 3.147781 3.743867 4.131903 4.039828 3.483026 34 H 3.183456 3.598984 4.985694 5.864945 5.621085 35 H 2.733747 4.023142 4.968479 5.001701 4.033550 36 H 7.247875 8.286500 9.574341 9.979191 9.139841 37 H 8.357222 9.164961 10.536346 11.178454 10.532683 38 H 10.035139 10.606036 11.993199 12.826014 12.365545 39 H 8.006762 8.040118 9.326193 10.458919 10.439565 40 H 5.748995 5.998393 7.345409 8.341774 8.169134 41 H 2.146071 1.084525 2.153590 3.411290 3.875401 42 H 3.910471 3.408411 2.149525 1.086162 2.168375 43 H 3.414109 3.877219 3.388474 2.167638 1.086767 44 H 2.778561 4.018706 4.973936 5.043315 4.119288 45 H 3.453464 4.432883 5.668040 6.121756 5.454956 46 H 3.336769 3.704868 4.797378 5.487055 5.245070 47 H 4.003202 4.748186 5.659770 5.958914 5.382767 48 H 2.654676 3.189697 3.934593 4.241236 3.848932 31 32 33 34 35 31 C 0.000000 32 H 6.153501 0.000000 33 H 2.988164 4.157430 0.000000 34 H 4.418302 5.038726 5.050161 0.000000 35 H 2.760852 7.069066 4.600431 3.511572 0.000000 36 H 7.772091 8.987903 8.323892 5.222462 5.223652 37 H 9.153196 8.919683 9.310233 5.668488 6.890967 38 H 11.018493 9.704806 10.980766 7.010823 8.986372 39 H 9.298355 7.590486 9.523287 4.892808 8.014127 40 H 6.970086 6.567855 7.530578 2.611274 5.538654 41 H 3.371736 4.778757 4.347093 3.158795 4.523489 42 H 3.393871 7.359171 4.802424 6.920643 6.010302 43 H 2.139579 7.584559 3.933886 6.543952 4.498033 44 H 2.870438 5.162182 2.613809 3.591877 2.527637 45 H 4.139441 4.648572 3.762696 2.475457 3.155863 46 H 4.247798 7.269599 6.254311 2.609977 3.062510 47 H 4.395597 8.510403 6.742898 3.892210 2.521663 48 H 3.055290 7.623700 5.671614 3.709758 2.482808 36 37 38 39 40 36 H 0.000000 37 H 2.312134 0.000000 38 H 4.752112 2.461840 0.000000 39 H 6.348346 4.961865 4.301987 0.000000 40 H 4.784496 4.302094 4.962592 2.484490 0.000000 41 H 8.203021 8.827066 10.058343 7.192303 5.324276 42 H 11.046929 12.263920 13.898906 11.436266 9.366753 43 H 9.638188 11.178484 13.120291 11.405459 9.087251 44 H 5.788879 7.036958 8.977180 8.111823 5.880897 45 H 4.754116 5.561169 7.314678 6.456955 4.362859 46 H 5.827282 6.817810 8.344602 6.215793 3.902326 47 H 5.471214 6.975671 8.834460 7.457082 5.086264 48 H 6.751863 8.109816 9.866453 7.927282 5.562327 41 42 43 44 45 41 H 0.000000 42 H 4.296828 0.000000 43 H 4.961661 2.528914 0.000000 44 H 4.479610 6.047667 4.605349 0.000000 45 H 4.468951 7.180706 6.128709 1.778841 0.000000 46 H 3.563271 6.451574 6.074794 4.712479 4.367278 47 H 4.941201 6.878876 5.952952 4.868729 4.883979 48 H 3.561604 5.145575 4.550056 4.419563 4.765710 46 47 48 46 H 0.000000 47 H 1.780928 0.000000 48 H 1.775983 1.778208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2353567 0.0728177 0.0658548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2596652131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2050700680 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.097521 -0.002266 -0.017837 Rot= 0.999997 -0.000611 0.001093 -0.002224 Ang= -0.29 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24168324 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000304324 0.000441491 0.000003240 2 9 0.000379528 0.001096837 0.000030789 3 9 0.000424247 -0.000041590 -0.000303394 4 8 0.000663647 -0.000667797 0.002255866 5 7 -0.000776943 0.001991257 0.000703592 6 7 0.000897418 -0.000270426 -0.001552320 7 7 -0.000004451 -0.000261002 0.001068296 8 7 -0.000320967 0.001645851 0.000039784 9 7 -0.000063393 -0.000067112 0.000047983 10 6 0.002036543 0.000576395 0.001370016 11 6 -0.000882862 -0.000354128 -0.001504902 12 6 -0.001215695 0.000392769 0.000585493 13 6 -0.001708550 -0.001419479 -0.001268280 14 6 -0.001213043 0.001566928 0.000735861 15 6 -0.000299608 -0.001318969 -0.001124184 16 6 -0.000476615 -0.000818244 0.000245233 17 6 0.000685880 -0.000457221 -0.000100981 18 6 -0.000871270 -0.000103933 0.000821523 19 6 0.001365844 -0.000672728 0.001030121 20 6 -0.000133278 -0.000131865 0.001036751 21 6 -0.000478886 0.000596751 -0.000243155 22 6 -0.000499891 0.000252024 0.000101035 23 6 -0.000854845 0.000563390 -0.000979648 24 6 0.000461577 0.000081548 -0.000566589 25 6 0.001090633 -0.000820047 -0.000344591 26 6 -0.000747185 0.000172837 -0.001983650 27 6 0.000700731 0.000331119 0.000037794 28 6 -0.000673176 0.000518926 0.000246221 29 6 0.000502497 -0.000051319 -0.000150905 30 6 -0.000485906 0.000369826 -0.000340242 31 6 0.000428466 0.000690859 -0.000626436 32 1 -0.000782270 -0.000090660 -0.000188624 33 1 0.000857195 -0.000609937 0.000190480 34 1 0.000788836 -0.000173641 -0.000388610 35 1 0.001454040 -0.001675430 0.001640788 36 1 0.000741445 -0.000080828 -0.000472157 37 1 0.000295116 -0.000160622 -0.000801173 38 1 0.000067038 0.000059379 -0.000995850 39 1 -0.000912983 0.000243148 0.000359649 40 1 0.000034794 -0.000396041 0.001127001 41 1 -0.000866268 0.000452581 -0.000749961 42 1 -0.000184193 -0.000423330 0.000981351 43 1 0.000764584 -0.000703353 0.000655211 44 1 -0.000051303 -0.000316154 0.000048396 45 1 -0.000018498 0.000271687 -0.000848420 46 1 -0.000751519 0.000047441 -0.000631850 47 1 0.000954977 0.000334893 -0.000238316 48 1 -0.000017113 -0.000612080 0.001041765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255866 RMS 0.000792719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002884210 RMS 0.000718962 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 7 6 8 9 DE= -2.89D-04 DEPred=-5.76D-04 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 6.0000D-01 1.0073D+00 Trust test= 5.03D-01 RLast= 3.36D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00131 0.00398 0.00443 0.00701 0.00840 Eigenvalues --- 0.01039 0.01091 0.01208 0.01378 0.01497 Eigenvalues --- 0.01696 0.01707 0.01766 0.01807 0.02036 Eigenvalues --- 0.02064 0.02118 0.02148 0.02154 0.02170 Eigenvalues --- 0.02176 0.02183 0.02198 0.02213 0.02216 Eigenvalues --- 0.02221 0.02263 0.02269 0.02318 0.02329 Eigenvalues --- 0.02355 0.02384 0.02444 0.02480 0.02517 Eigenvalues --- 0.02717 0.02818 0.04295 0.04616 0.05085 Eigenvalues --- 0.05280 0.05488 0.05626 0.05735 0.05745 Eigenvalues --- 0.06223 0.07572 0.09082 0.09359 0.12407 Eigenvalues --- 0.15747 0.15936 0.15988 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16081 0.16290 0.16422 Eigenvalues --- 0.17516 0.18997 0.20142 0.22007 0.22053 Eigenvalues --- 0.22430 0.22970 0.23185 0.23399 0.23754 Eigenvalues --- 0.23973 0.24055 0.24491 0.24751 0.24972 Eigenvalues --- 0.24984 0.24997 0.25000 0.25161 0.25701 Eigenvalues --- 0.26018 0.27080 0.27797 0.29057 0.29695 Eigenvalues --- 0.31439 0.31955 0.32608 0.34733 0.35677 Eigenvalues --- 0.36851 0.38688 0.40330 0.42001 0.42481 Eigenvalues --- 0.42719 0.43632 0.44596 0.45858 0.45879 Eigenvalues --- 0.46400 0.46644 0.46773 0.47330 0.47469 Eigenvalues --- 0.47704 0.48010 0.48590 0.49470 0.49875 Eigenvalues --- 0.50286 0.50589 0.51000 0.51728 0.52499 Eigenvalues --- 0.52733 0.54605 0.54965 0.58414 0.59554 Eigenvalues --- 0.60960 0.62046 0.62269 0.63079 0.63730 Eigenvalues --- 0.64987 0.66311 0.67810 0.69454 0.75074 Eigenvalues --- 0.78771 1.25257 1.38380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-6.02677841D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.12033 -0.12033 Iteration 1 RMS(Cart)= 0.07435192 RMS(Int)= 0.00103290 Iteration 2 RMS(Cart)= 0.00194594 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28407 -0.00008 0.00001 0.00010 0.00011 3.28418 R2 3.24374 -0.00007 0.00020 0.00026 0.00046 3.24420 R3 2.56808 -0.00002 -0.00009 -0.00047 -0.00057 2.56751 R4 2.53385 0.00052 -0.00011 0.00002 -0.00009 2.53376 R5 2.64411 0.00201 -0.00031 0.00084 0.00053 2.64463 R6 1.84181 -0.00041 0.00023 -0.00090 -0.00067 1.84114 R7 2.54605 0.00109 -0.00007 0.00076 0.00068 2.54674 R8 2.54873 -0.00012 0.00008 0.00018 0.00027 2.54900 R9 2.71384 0.00165 -0.00007 0.00136 0.00129 2.71513 R10 2.49754 -0.00033 0.00004 -0.00019 -0.00015 2.49739 R11 2.56721 -0.00014 0.00003 -0.00004 -0.00002 2.56719 R12 2.48801 0.00095 -0.00005 0.00047 0.00043 2.48844 R13 2.46182 0.00015 -0.00003 0.00018 0.00015 2.46197 R14 2.60011 0.00032 -0.00012 -0.00001 -0.00013 2.59998 R15 2.19708 0.00001 0.00005 0.00002 0.00007 2.19715 R16 2.04527 -0.00081 0.00047 -0.00017 0.00029 2.04557 R17 2.04548 -0.00097 0.00049 -0.00020 0.00029 2.04577 R18 2.93043 0.00096 -0.00006 0.00088 0.00082 2.93124 R19 2.06446 -0.00014 0.00043 0.00020 0.00063 2.06509 R20 2.06629 -0.00089 0.00041 -0.00020 0.00021 2.06650 R21 2.95843 0.00101 -0.00015 0.00133 0.00118 2.95961 R22 2.86564 0.00286 -0.00020 0.00301 0.00281 2.86845 R23 2.89114 0.00181 -0.00011 0.00197 0.00186 2.89300 R24 2.83507 0.00027 0.00000 0.00087 0.00087 2.83594 R25 2.07215 -0.00251 0.00054 -0.00073 -0.00019 2.07197 R26 2.06539 -0.00077 0.00051 0.00002 0.00053 2.06592 R27 2.06904 -0.00100 0.00054 0.00003 0.00057 2.06962 R28 2.06884 -0.00117 0.00052 -0.00010 0.00042 2.06925 R29 2.59462 -0.00126 0.00016 -0.00067 -0.00051 2.59412 R30 2.04424 -0.00077 0.00053 0.00011 0.00064 2.04488 R31 2.77311 0.00030 0.00004 0.00029 0.00033 2.77344 R32 2.69763 0.00184 -0.00044 0.00051 0.00007 2.69771 R33 2.65312 -0.00165 0.00020 -0.00089 -0.00069 2.65243 R34 2.64838 0.00091 -0.00006 0.00061 0.00055 2.64893 R35 2.61923 -0.00059 0.00015 -0.00007 0.00008 2.61930 R36 2.05382 -0.00063 0.00044 -0.00005 0.00039 2.05421 R37 2.64973 0.00015 0.00000 0.00009 0.00009 2.64982 R38 2.05357 -0.00099 0.00047 -0.00022 0.00025 2.05382 R39 2.64763 -0.00018 0.00001 -0.00001 0.00000 2.64763 R40 2.62136 -0.00050 0.00018 0.00005 0.00023 2.62158 R41 2.05370 -0.00101 0.00047 -0.00022 0.00025 2.05394 R42 2.05195 -0.00114 0.00049 -0.00023 0.00026 2.05220 R43 2.63462 0.00020 0.00003 0.00035 0.00039 2.63500 R44 2.63761 0.00036 0.00018 0.00080 0.00099 2.63859 R45 2.62336 -0.00045 0.00005 -0.00026 -0.00020 2.62316 R46 2.04946 -0.00119 0.00056 -0.00005 0.00051 2.04997 R47 2.62560 -0.00105 0.00016 -0.00039 -0.00024 2.62536 R48 2.63020 -0.00048 0.00009 -0.00022 -0.00014 2.63006 R49 2.05255 -0.00108 0.00055 0.00002 0.00058 2.05312 R50 2.62026 -0.00065 0.00023 0.00019 0.00042 2.62068 R51 2.05369 -0.00121 0.00053 -0.00017 0.00036 2.05405 A1 1.56432 -0.00050 0.00013 -0.00009 0.00004 1.56436 A2 1.85397 0.00147 -0.00046 0.00321 0.00275 1.85672 A3 1.91750 -0.00071 -0.00006 -0.00120 -0.00133 1.91617 A4 2.11624 -0.00074 -0.00024 -0.00234 -0.00262 2.11362 A5 2.24409 0.00143 0.00005 0.00203 0.00203 2.24612 A6 1.77902 0.00118 0.00004 0.00190 0.00190 1.78092 A7 1.78008 0.00096 -0.00006 0.00133 0.00126 1.78133 A8 1.96457 -0.00013 0.00019 0.00057 0.00076 1.96532 A9 2.01879 -0.00109 0.00002 -0.00182 -0.00184 2.01695 A10 2.11840 0.00047 0.00009 0.00100 0.00109 2.11950 A11 2.14589 0.00062 -0.00009 0.00092 0.00083 2.14672 A12 1.92937 -0.00033 0.00009 -0.00016 -0.00011 1.92926 A13 2.14081 0.00023 0.00012 0.00066 0.00075 2.14156 A14 2.21299 0.00010 -0.00020 -0.00055 -0.00078 2.21221 A15 1.94733 0.00130 -0.00054 0.00073 0.00019 1.94753 A16 1.89443 0.00019 0.00086 0.00469 0.00555 1.89998 A17 1.87827 -0.00081 -0.00068 -0.00398 -0.00465 1.87361 A18 1.92502 -0.00072 -0.00013 -0.00183 -0.00196 1.92306 A19 1.91636 -0.00013 0.00048 0.00130 0.00177 1.91813 A20 1.90125 0.00014 -0.00000 -0.00096 -0.00095 1.90030 A21 1.92751 0.00056 -0.00007 -0.00010 -0.00017 1.92733 A22 1.92685 -0.00106 -0.00023 -0.00216 -0.00239 1.92446 A23 1.86646 0.00041 -0.00035 0.00038 0.00003 1.86649 A24 1.91385 -0.00027 0.00072 -0.00045 0.00028 1.91413 A25 1.91061 -0.00181 -0.00003 -0.00562 -0.00565 1.90496 A26 1.91805 0.00219 -0.00007 0.00799 0.00792 1.92597 A27 1.93485 0.00021 -0.00028 0.00091 0.00063 1.93547 A28 1.90979 -0.00034 0.00023 0.00117 0.00141 1.91120 A29 1.88833 0.00036 0.00026 0.00248 0.00274 1.89106 A30 1.91442 0.00031 -0.00036 0.00005 -0.00031 1.91411 A31 1.91151 -0.00005 -0.00015 0.00036 0.00020 1.91171 A32 1.90453 -0.00050 0.00032 -0.00505 -0.00473 1.89980 A33 1.91425 0.00077 -0.00067 -0.00021 -0.00088 1.91338 A34 1.93132 0.00016 -0.00004 0.00037 0.00033 1.93165 A35 1.92575 0.00025 -0.00012 0.00045 0.00033 1.92607 A36 1.90204 -0.00047 0.00035 -0.00004 0.00031 1.90236 A37 1.89442 -0.00050 0.00031 -0.00032 -0.00001 1.89441 A38 1.89545 -0.00025 0.00019 -0.00027 -0.00008 1.89537 A39 1.98047 0.00017 -0.00016 -0.00042 -0.00059 1.97988 A40 2.15299 -0.00059 -0.00024 -0.00254 -0.00279 2.15021 A41 2.14973 0.00042 0.00042 0.00296 0.00337 2.15310 A42 1.92572 0.00082 -0.00020 0.00040 0.00020 1.92592 A43 2.10584 0.00004 0.00012 0.00080 0.00092 2.10676 A44 2.25141 -0.00085 0.00009 -0.00119 -0.00110 2.25030 A45 1.98961 -0.00034 0.00004 -0.00042 -0.00038 1.98923 A46 2.07503 0.00244 -0.00049 0.00233 0.00184 2.07686 A47 2.21851 -0.00210 0.00045 -0.00190 -0.00144 2.21707 A48 2.12891 -0.00288 0.00057 -0.00278 -0.00221 2.12670 A49 2.08078 0.00288 -0.00064 0.00254 0.00190 2.08268 A50 2.07349 0.00000 0.00007 0.00024 0.00031 2.07380 A51 2.10916 0.00013 -0.00005 -0.00010 -0.00015 2.10901 A52 2.10156 -0.00066 0.00013 -0.00116 -0.00103 2.10053 A53 2.07232 0.00053 -0.00008 0.00124 0.00116 2.07348 A54 2.09106 0.00031 -0.00008 0.00020 0.00012 2.09119 A55 2.10489 -0.00024 0.00005 -0.00032 -0.00027 2.10462 A56 2.08720 -0.00008 0.00003 0.00012 0.00014 2.08734 A57 2.09406 0.00015 -0.00005 0.00000 -0.00005 2.09401 A58 2.09732 0.00020 -0.00010 0.00006 -0.00004 2.09728 A59 2.09181 -0.00035 0.00014 -0.00006 0.00008 2.09189 A60 2.09232 -0.00003 -0.00007 -0.00010 -0.00016 2.09216 A61 2.08780 0.00002 -0.00000 0.00001 0.00001 2.08781 A62 2.10307 0.00001 0.00007 0.00008 0.00015 2.10322 A63 2.10849 -0.00007 -0.00002 -0.00017 -0.00019 2.10830 A64 2.07723 0.00037 -0.00011 0.00060 0.00049 2.07772 A65 2.09745 -0.00030 0.00013 -0.00044 -0.00031 2.09714 A66 2.09742 -0.00007 -0.00026 -0.00128 -0.00158 2.09583 A67 2.13708 0.00079 0.00023 0.00189 0.00208 2.13916 A68 2.04858 -0.00073 0.00003 -0.00084 -0.00083 2.04775 A69 2.09316 0.00044 -0.00005 0.00070 0.00065 2.09380 A70 2.08437 -0.00002 0.00003 0.00007 0.00009 2.08446 A71 2.10557 -0.00041 0.00002 -0.00074 -0.00072 2.10484 A72 2.07363 0.00014 -0.00006 0.00016 0.00010 2.07373 A73 2.07658 -0.00005 -0.00007 -0.00015 -0.00023 2.07636 A74 2.13297 -0.00009 0.00013 -0.00001 0.00012 2.13309 A75 2.06579 0.00012 -0.00008 -0.00018 -0.00027 2.06552 A76 2.09483 -0.00006 0.00012 0.00039 0.00051 2.09534 A77 2.12255 -0.00006 -0.00003 -0.00021 -0.00024 2.12230 A78 2.08084 0.00020 -0.00000 0.00043 0.00043 2.08127 A79 2.12046 0.00012 -0.00008 0.00018 0.00009 2.12055 A80 2.08189 -0.00032 0.00009 -0.00061 -0.00052 2.08136 A81 2.08456 0.00047 0.00023 0.00145 0.00167 2.08623 A82 2.05351 -0.00054 -0.00021 -0.00146 -0.00168 2.05183 A83 2.14503 0.00006 -0.00002 -0.00008 -0.00010 2.14493 A84 3.14196 0.00023 0.00210 -0.00259 -0.00049 3.14147 A85 3.14182 0.00002 -0.00200 -0.00164 -0.00364 3.13819 D1 0.00483 -0.00025 0.00018 -0.00539 -0.00520 -0.00037 D2 -3.13748 0.00002 -0.00181 -0.00342 -0.00523 3.14048 D3 0.00349 0.00010 0.00012 0.00325 0.00338 0.00687 D4 -3.11774 0.00008 0.00010 0.00263 0.00273 -3.11502 D5 1.20547 0.00029 -0.00386 -0.01107 -0.01493 1.19054 D6 -0.91402 0.00096 -0.00457 -0.00900 -0.01358 -0.92760 D7 -3.00016 -0.00133 -0.00414 -0.01765 -0.02180 -3.02196 D8 -0.00315 0.00076 0.00151 0.01630 0.01782 0.01467 D9 3.03648 0.00072 -0.00109 0.00216 0.00112 3.03760 D10 0.00107 -0.00078 -0.00098 -0.01530 -0.01626 -0.01520 D11 -3.13528 -0.00046 0.00066 -0.00455 -0.00389 -3.13916 D12 -3.02898 -0.00056 0.00189 0.00052 0.00244 -3.02654 D13 0.11786 -0.00024 0.00353 0.01127 0.01482 0.13268 D14 -1.45249 -0.00012 -0.00037 -0.00808 -0.00846 -1.46095 D15 2.70595 -0.00018 -0.00045 -0.00941 -0.00987 2.69608 D16 0.65085 -0.00002 -0.00055 -0.00861 -0.00916 0.64169 D17 1.56633 -0.00033 -0.00352 -0.02539 -0.02891 1.53742 D18 -0.55841 -0.00040 -0.00360 -0.02672 -0.03032 -0.58873 D19 -2.61351 -0.00023 -0.00369 -0.02592 -0.02961 -2.64312 D20 0.00438 -0.00053 -0.00164 -0.01285 -0.01449 -0.01011 D21 3.13137 -0.00023 -0.00039 -0.00476 -0.00515 3.12622 D22 -0.00380 0.00009 0.00109 0.00419 0.00527 0.00147 D23 -3.13054 -0.00022 -0.00018 -0.00404 -0.00423 -3.13477 D24 0.00149 0.00042 -0.00003 0.00674 0.00672 0.00821 D25 3.13756 0.00008 -0.00175 -0.00455 -0.00627 3.13128 D26 -0.01185 0.00033 -0.00044 0.00596 0.00553 -0.00632 D27 3.13046 0.00006 0.00154 0.00401 0.00555 3.13601 D28 0.01480 -0.00026 0.00054 -0.00341 -0.00287 0.01193 D29 -3.13568 -0.00017 0.00059 -0.00172 -0.00114 -3.13682 D30 1.05340 -0.00030 -0.00566 -0.06370 -0.06936 0.98404 D31 -3.10260 -0.00144 -0.00552 -0.06676 -0.07227 3.10831 D32 -0.99714 -0.00004 -0.00518 -0.06071 -0.06589 -1.06303 D33 -3.12283 0.00032 -0.00502 -0.05853 -0.06354 3.09681 D34 -0.99565 -0.00082 -0.00487 -0.06159 -0.06646 -1.06211 D35 1.10982 0.00058 -0.00453 -0.05555 -0.06008 1.04974 D36 -1.02748 -0.00003 -0.00479 -0.06004 -0.06483 -1.09231 D37 1.09971 -0.00117 -0.00465 -0.06310 -0.06775 1.03195 D38 -3.07801 0.00022 -0.00431 -0.05706 -0.06137 -3.13938 D39 -0.99181 -0.00047 -0.00569 0.01008 0.00440 -0.98741 D40 1.12192 -0.00017 -0.00616 0.01150 0.00534 1.12725 D41 -3.08811 -0.00076 -0.00549 0.00753 0.00204 -3.08606 D42 -3.11938 -0.00029 -0.00593 0.01191 0.00599 -3.11339 D43 -1.00566 0.00000 -0.00640 0.01332 0.00693 -0.99873 D44 1.06751 -0.00058 -0.00573 0.00936 0.00363 1.07114 D45 1.06285 0.00073 -0.00629 0.01412 0.00783 1.07068 D46 -3.10661 0.00103 -0.00677 0.01554 0.00877 -3.09784 D47 -1.03345 0.00044 -0.00610 0.01158 0.00547 -1.02798 D48 -0.06685 0.00056 -0.01117 0.02372 0.01254 -0.05431 D49 3.09058 0.00128 -0.01181 0.04135 0.02955 3.12014 D50 2.02161 0.00047 -0.01148 0.02072 0.00925 2.03086 D51 -1.10414 0.00118 -0.01211 0.03836 0.02626 -1.07788 D52 -2.15866 0.00037 -0.01065 0.02162 0.01095 -2.14771 D53 0.99877 0.00108 -0.01128 0.03925 0.02796 1.02674 D54 1.00635 -0.00023 0.00046 -0.00183 -0.00137 1.00499 D55 3.10532 -0.00021 0.00044 -0.00177 -0.00133 3.10399 D56 -1.07967 -0.00025 0.00058 -0.00158 -0.00100 -1.08067 D57 -1.10463 -0.00014 0.00059 -0.00391 -0.00332 -1.10796 D58 0.99433 -0.00012 0.00057 -0.00386 -0.00329 0.99104 D59 3.09252 -0.00017 0.00070 -0.00366 -0.00296 3.08957 D60 3.08877 0.00032 0.00051 0.00203 0.00254 3.09131 D61 -1.09545 0.00034 0.00049 0.00208 0.00257 -1.09288 D62 1.00275 0.00029 0.00063 0.00228 0.00290 1.00565 D63 2.28362 -0.00013 0.00457 0.02203 0.02660 2.31022 D64 -0.85876 0.00016 0.00239 0.02418 0.02657 -0.83218 D65 -1.87351 0.00011 0.00414 0.02394 0.02808 -1.84543 D66 1.26730 0.00040 0.00197 0.02609 0.02805 1.29535 D67 0.22054 -0.00008 0.00393 0.02131 0.02525 0.24578 D68 -2.92184 0.00021 0.00176 0.02346 0.02522 -2.89662 D69 -0.01084 0.00006 -0.00039 -0.00070 -0.00109 -0.01193 D70 3.14052 -0.00006 -0.00043 -0.00258 -0.00301 3.13751 D71 3.10822 0.00010 -0.00036 0.00002 -0.00034 3.10788 D72 -0.02361 -0.00002 -0.00040 -0.00186 -0.00226 -0.02587 D73 2.98339 -0.00031 -0.00427 -0.02567 -0.02994 2.95345 D74 -0.15576 -0.00040 -0.00400 -0.02685 -0.03085 -0.18661 D75 -0.16839 -0.00020 -0.00423 -0.02372 -0.02795 -0.19634 D76 2.97565 -0.00029 -0.00396 -0.02490 -0.02886 2.94679 D77 3.13479 -0.00003 0.00025 -0.00029 -0.00004 3.13476 D78 -0.02519 0.00004 -0.00026 -0.00137 -0.00163 -0.02682 D79 -0.00923 0.00007 -0.00002 0.00089 0.00087 -0.00836 D80 3.11397 0.00014 -0.00053 -0.00019 -0.00072 3.11325 D81 -3.13613 -0.00000 -0.00019 -0.00001 -0.00020 -3.13633 D82 -0.00136 -0.00004 -0.00022 -0.00076 -0.00098 -0.00234 D83 0.00783 -0.00009 0.00007 -0.00115 -0.00108 0.00675 D84 -3.14058 -0.00013 0.00004 -0.00190 -0.00186 3.14074 D85 0.00368 0.00000 0.00004 0.00008 0.00012 0.00380 D86 3.13693 0.00004 -0.00029 -0.00030 -0.00059 3.13635 D87 -3.11983 -0.00006 0.00054 0.00116 0.00171 -3.11812 D88 0.01343 -0.00001 0.00022 0.00078 0.00100 0.01443 D89 -3.14102 0.00001 -0.00054 -0.00077 -0.00132 3.14085 D90 0.00341 -0.00005 -0.00011 -0.00081 -0.00092 0.00249 D91 0.00882 -0.00003 -0.00022 -0.00039 -0.00062 0.00821 D92 -3.12993 -0.00009 0.00021 -0.00043 -0.00022 -3.13015 D93 3.13964 -0.00003 0.00060 0.00052 0.00111 3.14076 D94 -0.00336 0.00004 0.00048 0.00151 0.00198 -0.00137 D95 -0.00479 0.00003 0.00016 0.00055 0.00072 -0.00408 D96 3.13539 0.00011 0.00004 0.00154 0.00159 3.13698 D97 -0.00090 0.00005 -0.00014 0.00044 0.00029 -0.00060 D98 -3.13559 0.00008 -0.00011 0.00119 0.00108 -3.13451 D99 -3.14107 -0.00003 -0.00002 -0.00056 -0.00058 3.14153 D100 0.00742 0.00000 0.00001 0.00019 0.00021 0.00762 D101 -3.12612 0.00034 0.00042 0.01079 0.01120 -3.11492 D102 0.00069 0.00048 0.00006 0.01278 0.01282 0.01352 D103 0.00042 -0.00033 0.00102 -0.00594 -0.00492 -0.00450 D104 3.12723 -0.00018 0.00066 -0.00395 -0.00329 3.12394 D105 -0.00304 0.00026 -0.00105 -0.00320 -0.00425 -0.00729 D106 3.12416 -0.00034 -0.00043 -0.01111 -0.01155 3.11261 D107 -3.12921 0.00095 -0.00166 0.01398 0.01233 -3.11688 D108 -0.00201 0.00035 -0.00104 0.00607 0.00503 0.00302 D109 -3.14100 0.00010 -0.00035 0.00179 0.00143 -3.13957 D110 0.00052 0.00008 -0.00032 0.00220 0.00188 0.00241 D111 0.01555 -0.00006 0.00001 -0.00023 -0.00022 0.01533 D112 -3.12611 -0.00007 0.00005 0.00018 0.00023 -3.12588 D113 3.14158 0.00014 -0.00040 0.00221 0.00181 -3.13979 D114 -0.00568 0.00001 0.00024 0.00062 0.00086 -0.00483 D115 0.00006 0.00015 -0.00044 0.00180 0.00136 0.00142 D116 3.13598 0.00002 0.00020 0.00020 0.00041 3.13639 D117 -0.00157 -0.00013 0.00044 -0.00181 -0.00136 -0.00293 D118 3.13915 -0.00029 0.00065 -0.00417 -0.00351 3.13564 D119 -3.13739 0.00000 -0.00021 -0.00019 -0.00040 -3.13779 D120 0.00333 -0.00016 0.00000 -0.00255 -0.00255 0.00078 D121 3.13006 -0.00070 0.00092 -0.00995 -0.00903 3.12103 D122 0.00262 -0.00012 0.00031 -0.00220 -0.00189 0.00072 D123 -0.01069 -0.00055 0.00071 -0.00764 -0.00693 -0.01761 D124 -3.13813 0.00004 0.00010 0.00011 0.00021 -3.13792 Item Value Threshold Converged? Maximum Force 0.002884 0.000002 NO RMS Force 0.000719 0.000001 NO Maximum Displacement 0.399966 0.000006 NO RMS Displacement 0.074806 0.000004 NO Predicted change in Energy=-3.181320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985992 8.043795 6.701813 2 9 0 -2.004109 10.801235 2.860263 3 9 0 2.447684 9.499188 0.040802 4 8 0 1.068591 8.364211 4.471282 5 7 0 1.102200 11.155702 5.076849 6 7 0 2.203141 10.820565 5.778160 7 7 0 2.642870 12.545626 4.373798 8 7 0 -0.536781 7.352831 6.494787 9 7 0 3.776306 4.222231 11.920679 10 6 0 3.092727 11.686600 5.325229 11 6 0 1.386377 12.174918 4.240249 12 6 0 -0.099683 10.373184 5.163462 13 6 0 -0.056525 9.153212 4.206456 14 6 0 -1.363788 8.306748 4.372037 15 6 0 -1.332837 7.071834 3.467759 16 6 0 -1.506937 7.880887 5.803924 17 6 0 -2.216837 7.353551 8.072658 18 6 0 -0.908823 7.052377 7.784858 19 6 0 2.979507 4.705650 11.225518 20 6 0 0.080518 6.455728 8.689949 21 6 0 -0.156971 6.329733 10.067565 22 6 0 0.789078 5.755404 10.902037 23 6 0 2.002324 5.296900 10.369085 24 6 0 2.253662 5.424162 8.996635 25 6 0 1.299352 5.998780 8.169797 26 6 0 0.075537 9.646281 2.776938 27 6 0 1.212957 9.335447 2.032651 28 6 0 1.345577 9.814140 0.736454 29 6 0 0.375650 10.608020 0.137212 30 6 0 -0.762103 10.928838 0.871799 31 6 0 -0.891403 10.446956 2.165746 32 1 0 4.107839 11.701863 5.700793 33 1 0 0.649091 12.611407 3.578544 34 1 0 0.923074 7.963319 5.347268 35 1 0 -2.219565 8.937028 4.102649 36 1 0 -2.765085 7.193623 8.991784 37 1 0 -1.082476 6.699607 10.501491 38 1 0 0.602937 5.664302 11.968931 39 1 0 3.197132 5.071391 8.588261 40 1 0 1.486603 6.093736 7.104306 41 1 0 1.993520 8.729334 2.480013 42 1 0 0.517905 10.967648 -0.878092 43 1 0 -1.550312 11.550762 0.455365 44 1 0 -0.954287 11.010587 4.923499 45 1 0 -0.192538 10.031553 6.198117 46 1 0 -0.451562 6.468217 3.700515 47 1 0 -2.231073 6.462623 3.614335 48 1 0 -1.281832 7.371279 2.415731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829604 0.000000 3 F 8.718490 5.427997 0.000000 4 O 4.638704 4.239805 4.776948 0.000000 5 N 5.388672 3.832499 5.469564 2.856617 0.000000 6 N 5.957407 5.120102 5.892633 3.004798 1.347674 7 N 7.574313 5.189229 5.300353 4.469014 2.190852 8 N 2.553218 5.220565 7.427504 2.773929 4.377058 9 N 9.357862 12.601096 13.066866 8.943222 10.102567 10 C 7.219130 5.730416 5.755522 3.983042 2.075029 11 C 6.499468 3.909829 5.091293 3.830908 1.348873 12 C 4.015390 3.019071 5.787452 2.424861 1.436787 13 C 4.004920 2.884666 4.872725 1.399479 2.471880 14 C 2.851060 2.986291 5.891420 2.435081 3.833327 15 C 3.759885 3.837719 5.650524 2.905883 5.019617 16 C 1.737915 4.176213 7.174364 2.939877 4.249782 17 C 1.716756 6.253066 9.532693 4.978491 5.869176 18 C 2.543723 6.285318 8.787687 4.075642 5.311761 19 C 8.197213 11.487823 12.180260 7.915578 9.106788 20 C 3.984737 7.564016 9.469629 4.734527 6.015653 21 C 4.719073 8.680521 10.833543 6.079431 7.055688 22 C 6.093420 9.896081 11.607469 6.945402 7.949470 23 C 6.773302 10.135660 11.159346 6.712997 7.946291 24 C 6.291475 9.203074 9.841262 5.525133 7.038546 25 C 4.970034 7.884642 8.924802 4.396308 6.016564 26 C 5.229298 2.380291 3.624247 2.345349 2.936320 27 C 6.410976 3.630839 2.349218 2.628890 3.548624 28 C 7.581696 4.087213 1.340809 4.015962 4.549510 29 C 7.808321 3.621546 2.352048 4.929403 5.022732 30 C 6.874461 2.347946 3.610705 4.783830 4.605381 31 C 5.544221 1.358670 4.069785 3.673540 3.598790 32 H 8.044000 6.799680 6.296300 4.678531 3.117927 33 H 6.620553 3.291219 5.043458 4.360233 2.137593 34 H 4.137882 4.775705 5.730787 0.974290 3.208819 35 H 2.853231 2.250602 6.212716 3.357972 4.111654 36 H 2.452664 7.154683 10.611724 6.041712 6.780905 37 H 4.457328 8.721303 11.389719 6.615241 7.352301 38 H 6.803303 10.777411 12.664506 7.982549 8.826411 39 H 7.115117 9.627771 9.655368 5.685320 7.330593 40 H 4.895798 7.235849 7.900245 3.501801 5.466429 41 H 6.564228 4.518672 2.597825 2.225749 3.664050 42 H 8.847664 4.512598 2.593220 5.974692 5.986491 43 H 7.306032 2.559543 4.512736 5.756765 5.343220 44 H 4.011494 2.324413 6.139907 3.361523 2.067295 45 H 3.465296 3.874980 6.720619 2.711538 2.048731 46 H 4.232442 4.678832 5.566500 2.549459 5.126498 47 H 3.550004 4.409500 6.624321 3.903610 5.939246 48 H 4.661216 3.533255 4.906891 3.276536 5.204518 6 7 8 9 10 6 N 0.000000 7 N 2.267471 0.000000 8 N 4.477266 6.447782 0.000000 9 N 9.151142 11.292430 7.605503 0.000000 10 C 1.321562 1.358499 5.772586 9.984189 0.000000 11 C 2.206025 1.316827 5.659859 11.311321 2.080208 12 C 2.425078 3.586735 3.329567 9.925598 3.455823 13 C 3.218138 4.338572 2.951013 9.925442 4.193745 14 C 4.584697 5.832787 2.469811 10.004291 5.673844 15 C 5.647485 6.825654 3.142541 10.279856 6.658219 16 C 4.733609 6.405150 1.302818 8.872040 5.989116 17 C 6.068041 8.015981 2.304835 7.780116 7.383437 18 C 5.283030 7.377373 1.375853 6.860406 6.598348 19 C 8.226095 10.417515 6.461553 1.162682 9.141110 20 C 5.660022 7.891873 2.450426 5.393048 6.910627 21 C 6.643546 8.882309 3.735736 4.831797 7.857882 22 C 7.342312 9.600081 4.871707 3.508815 8.460890 23 C 7.185249 9.428562 5.067948 2.590245 8.213265 24 C 6.283494 8.499256 4.214923 3.509005 7.307625 25 C 5.457690 7.686081 2.830282 4.833274 6.607500 26 C 3.861732 4.188957 4.411037 11.257176 4.445236 27 C 4.149082 4.222661 5.186811 11.423170 4.461225 28 C 5.212207 4.730143 6.539091 12.738319 5.255045 29 C 5.933397 5.181049 7.200525 13.827251 5.954945 30 C 5.733828 5.145080 6.667578 13.698667 5.938600 31 C 4.771302 4.665939 5.332913 12.477717 5.233769 32 H 2.100130 2.149183 6.412254 9.733539 1.082466 33 H 3.234269 2.147535 6.128898 12.237195 3.142854 34 H 3.160395 4.990278 1.954654 8.083712 4.309374 35 H 5.090716 6.061252 3.326224 10.922517 6.105350 36 H 6.940127 8.900320 3.350474 7.758698 8.242841 37 H 7.077248 9.252176 4.096115 5.635534 8.312407 38 H 8.214216 10.449880 5.840919 3.485996 9.306229 39 H 6.475932 8.598436 4.850743 3.487337 7.376942 40 H 4.961352 7.100670 2.459862 5.651789 6.084807 41 H 3.910877 4.309543 4.941214 10.612185 4.248404 42 H 6.867849 5.881143 8.278805 14.829914 6.754835 43 H 6.553910 5.824658 7.424587 14.612790 6.729921 44 H 3.276569 3.949436 4.002804 10.836088 4.122706 45 H 2.556987 4.205739 2.716996 9.069049 3.780751 46 H 5.505179 6.853008 2.932194 9.512645 6.514078 47 H 6.583013 7.831668 3.458338 10.493012 7.652447 48 H 5.945464 6.783154 4.146582 11.218079 6.798819 11 12 13 14 15 11 C 0.000000 12 C 2.511363 0.000000 13 C 3.348704 1.551147 0.000000 14 C 4.748002 2.548426 1.566159 0.000000 15 C 5.833724 3.910882 2.550839 1.530911 0.000000 16 C 5.408794 2.932934 2.504877 1.500717 2.478416 17 C 7.135551 4.697227 4.780506 3.915466 4.697437 18 C 6.638722 4.307457 4.236139 3.664395 4.337916 19 C 10.349976 8.851604 8.846781 8.877068 9.185748 20 C 7.363031 5.273997 5.234205 4.914943 5.445038 21 C 8.396769 6.356336 6.506513 6.148499 6.744688 22 C 9.270725 7.419234 7.555855 7.333832 7.842449 23 C 9.233047 7.568726 7.555660 7.506962 7.867782 24 C 8.303499 6.687621 6.495274 6.540807 6.793105 25 C 7.320765 5.489150 5.243750 5.180928 5.494454 26 C 3.202122 2.500917 1.517920 2.531866 3.014719 27 C 3.600856 3.549916 2.523931 3.629127 3.696559 28 C 4.225105 4.690384 3.800478 4.778111 4.706821 29 C 4.506845 5.054135 4.343040 5.123987 5.149377 30 C 4.185110 4.377890 3.843258 4.414640 4.684146 31 C 3.532379 3.101381 2.556422 3.109881 3.644386 32 H 3.124632 4.444925 5.105937 6.575037 7.484956 33 H 1.082574 2.842933 3.584869 4.817822 5.884487 34 H 4.379236 2.624361 1.917528 2.509733 3.068622 35 H 4.848267 2.771601 2.176293 1.096438 2.160630 36 H 8.038969 5.645354 5.837435 4.954265 5.707979 37 H 8.676256 6.554053 6.833755 6.342890 7.048023 38 H 10.135799 8.305520 8.536006 8.280298 8.831665 39 H 8.523153 7.120903 6.815259 7.003290 7.123338 40 H 6.722622 4.959522 4.487669 4.526306 4.704295 41 H 3.916516 3.779503 2.713478 3.876835 3.845464 42 H 5.330024 6.102063 5.429068 6.179402 6.122829 43 H 4.831052 5.065293 4.695778 5.089080 5.402093 44 H 2.702074 1.092800 2.184026 2.789722 4.216190 45 H 3.304578 1.093547 2.180985 2.771525 4.185102 46 H 6.019616 4.184830 2.760657 2.159466 1.093240 47 H 6.790289 4.715412 3.509777 2.174188 1.095194 48 H 5.789918 4.237799 2.807732 2.170012 1.095003 16 17 18 19 20 16 C 0.000000 17 C 2.434993 0.000000 18 C 2.228961 1.372747 0.000000 19 C 7.720362 6.629774 5.697753 0.000000 20 C 3.588904 2.542632 1.467643 4.230369 0.000000 21 C 4.733616 3.044816 2.509631 3.716988 1.403603 22 C 5.981648 4.426623 3.779129 2.450429 2.426076 23 C 6.311307 5.225391 4.270212 1.427565 2.802805 24 C 5.510989 4.955970 3.757765 2.451741 2.425023 25 C 4.124917 3.769407 2.476749 3.719212 1.401755 26 C 3.844929 6.209366 5.725082 10.208888 6.718880 27 C 4.871968 7.223093 6.542343 10.443396 7.341309 28 C 6.128095 8.518519 7.898712 11.780783 8.725674 29 C 6.564527 8.960126 8.531059 12.828429 9.511990 30 C 5.845566 8.170147 7.927097 12.646234 9.046668 31 C 4.494434 6.798348 6.564899 11.402895 7.709719 32 H 6.792363 8.033373 7.150381 8.985695 7.257843 33 H 5.654962 7.487032 7.143038 11.243133 8.021354 34 H 2.473921 4.202215 3.182375 7.028168 3.762479 35 H 2.125467 4.274152 4.339196 9.781114 5.700049 36 H 3.495385 1.082103 2.218632 6.646798 2.955174 37 H 4.862378 2.759285 2.744940 4.582552 2.166498 38 H 6.882741 5.097611 4.660326 2.668288 3.413356 39 H 6.146060 5.897895 4.629107 2.671376 3.411746 40 H 3.721046 4.029927 2.668372 4.597819 2.149972 41 H 4.901167 7.134252 6.275122 9.677090 6.884197 42 H 7.633965 10.032768 9.613095 13.848086 10.587546 43 H 6.486675 8.722613 8.623714 13.541455 9.819743 44 H 3.297817 4.988502 4.884350 9.743840 6.000309 45 H 2.551156 3.844916 3.450551 7.981346 4.366956 46 H 2.744773 4.797462 4.151167 8.456036 5.017740 47 H 2.707425 4.546493 4.414682 9.389740 5.577218 48 H 3.433689 5.733704 5.391508 10.142827 6.485371 21 22 23 24 25 21 C 0.000000 22 C 1.386076 0.000000 23 C 2.412512 1.402223 0.000000 24 C 2.788924 2.425960 1.401065 0.000000 25 C 2.414939 2.790116 2.413229 1.387283 0.000000 26 C 8.012914 9.036885 8.959370 7.826567 6.624569 27 C 8.687397 9.574048 9.296725 8.054706 6.986084 28 C 10.073151 10.960023 10.659472 9.398250 8.355459 29 C 10.825865 11.815256 11.642392 10.434975 9.307027 30 C 10.299518 11.391939 11.382409 10.266901 9.045211 31 C 8.940339 10.057707 10.108981 9.043281 7.786803 32 H 8.131241 8.568984 8.200590 7.328715 6.819731 33 H 9.067335 10.032842 10.071976 9.142584 8.076464 34 H 5.110411 5.978988 5.787332 4.640653 3.459431 35 H 6.828800 8.087419 8.387080 7.503405 6.128440 36 H 2.950571 4.283646 5.312505 5.321544 4.315433 37 H 1.087040 2.134167 3.391328 3.875714 3.406033 38 H 2.153010 1.086835 2.157030 3.408387 3.876892 39 H 3.875793 3.408835 2.156328 1.086901 2.153307 40 H 3.396754 3.876051 3.399955 2.148864 1.085979 41 H 8.243400 9.012515 8.603437 7.311511 6.349128 42 H 11.906852 12.884582 12.683055 11.456584 10.352034 43 H 11.027009 12.173408 12.248014 11.178494 9.922578 44 H 7.000538 8.148570 8.428652 7.621648 6.382441 45 H 5.355125 6.432409 6.680668 5.919767 4.730382 46 H 6.375365 7.342289 7.201622 6.037978 4.822919 47 H 6.779656 7.920358 8.056501 7.082401 5.781979 48 H 7.803889 8.883530 8.851247 7.720057 6.454110 26 27 28 29 30 26 C 0.000000 27 C 1.394384 0.000000 28 C 2.409306 1.388114 0.000000 29 C 2.825450 2.431711 1.389279 0.000000 30 C 2.444616 2.790580 2.388134 1.391770 0.000000 31 C 1.396284 2.383589 2.728994 2.397147 1.386805 32 H 5.388303 5.237894 5.986506 6.788164 6.901673 33 H 3.124661 3.666012 4.048119 3.991378 3.485539 34 H 3.187049 3.599091 4.986347 5.868459 5.627073 35 H 2.743727 4.028131 4.981047 5.025142 4.065697 36 H 7.260094 8.297093 9.587237 9.996288 9.159581 37 H 8.348209 9.161764 10.533361 11.172292 10.522358 38 H 10.031303 10.610330 11.997550 12.825038 12.358196 39 H 8.027793 8.068156 9.358034 10.489769 10.465611 40 H 5.773890 6.025384 7.376370 8.375762 8.202380 41 H 2.146536 1.084796 2.153284 3.411112 3.875258 42 H 3.911642 3.408754 2.149973 1.086467 2.168419 43 H 3.414693 3.876997 3.388368 2.167789 1.086959 44 H 2.744009 3.982467 4.924652 4.983907 4.057079 45 H 3.453225 4.450965 5.678277 6.114714 5.431316 46 H 3.351257 3.711254 4.817735 5.524435 5.291050 47 H 4.019622 4.755647 5.683950 6.005806 5.443019 48 H 2.673678 3.198231 3.961164 4.291316 3.912809 31 32 33 34 35 31 C 0.000000 32 H 6.250102 0.000000 33 H 3.008981 4.158623 0.000000 34 H 4.425253 4.923862 4.980781 0.000000 35 H 2.792041 7.087625 4.690942 3.517580 0.000000 36 H 7.790357 8.853922 8.385234 5.241893 5.219262 37 H 9.141323 8.660752 9.266871 5.673201 6.873442 38 H 11.009508 9.382219 10.893254 7.016722 8.975280 39 H 9.319953 7.289034 9.404340 4.902919 8.025240 40 H 6.999630 6.347584 7.457376 2.626802 5.552471 41 H 3.372205 4.866179 4.252616 3.154962 4.519531 42 H 3.394439 7.530500 4.751921 6.924252 6.035307 43 H 2.139615 7.716995 3.964415 6.551191 4.536759 44 H 2.815464 5.167898 2.634834 3.604152 2.564054 45 H 4.113513 4.640098 3.771757 2.499226 3.114131 46 H 4.287114 7.223593 6.242203 2.614718 3.063099 47 H 4.446126 8.484383 6.790005 3.899204 2.522154 48 H 3.110421 7.654681 5.704344 3.715647 2.485277 36 37 38 39 40 36 H 0.000000 37 H 2.313967 0.000000 38 H 4.748242 2.462895 0.000000 39 H 6.341508 4.962517 4.302362 0.000000 40 H 4.780081 4.302105 4.962848 2.484597 0.000000 41 H 8.210109 8.827550 10.068153 7.220798 5.346721 42 H 11.065068 12.258560 13.898874 11.469784 9.402770 43 H 9.660786 11.165896 13.109122 11.430856 9.121974 44 H 5.865079 7.050885 8.980302 8.120272 5.906716 45 H 4.740930 5.514787 7.280656 6.465745 4.375740 46 H 5.820320 6.834096 8.374064 6.257328 3.934782 47 H 5.453117 6.986298 8.858228 7.492721 5.112445 48 H 6.743595 8.116058 9.885836 7.965596 5.592770 41 42 43 44 45 41 H 0.000000 42 H 4.297018 0.000000 43 H 4.961693 2.528961 0.000000 44 H 4.456938 5.985619 4.539962 0.000000 45 H 4.505433 7.173126 6.093501 1.778601 0.000000 46 H 3.546928 6.492179 6.129479 4.730914 4.359183 47 H 4.926646 6.930658 6.027577 4.901844 4.854773 48 H 3.546318 5.198288 4.624197 4.431788 4.750796 46 47 48 46 H 0.000000 47 H 1.781605 0.000000 48 H 1.776384 1.778585 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2350717 0.0734704 0.0659396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.5097417063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.4552585725 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.048504 -0.006816 0.005505 Rot= 0.999999 0.000127 0.000201 -0.001419 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24207795 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000463108 0.000060118 0.000140341 2 9 -0.000047062 -0.000329827 0.000156709 3 9 0.000490492 -0.000060477 -0.000302347 4 8 0.000621063 -0.000669255 0.001551612 5 7 -0.000072587 0.000559490 -0.001545652 6 7 0.000292905 0.000784429 0.000630918 7 7 -0.000067826 0.000005226 0.000820394 8 7 -0.000290057 0.000725242 -0.000678800 9 7 -0.000165566 0.000035081 0.000077281 10 6 0.001450895 -0.000549104 0.000169857 11 6 -0.001022430 0.000728216 -0.000416536 12 6 -0.001261121 0.000524173 0.001411271 13 6 -0.001400838 -0.001224652 -0.000958042 14 6 -0.000896199 0.001939359 0.000121368 15 6 -0.000200498 -0.000957078 -0.000998805 16 6 -0.000129421 -0.000670147 0.000776943 17 6 0.000366973 -0.000219399 0.000172564 18 6 -0.000607307 0.000199796 0.000634294 19 6 0.001495675 -0.000813819 0.000899066 20 6 -0.000064688 -0.000246273 0.000668534 21 6 -0.000534756 0.000561023 -0.000053838 22 6 -0.000515319 0.000216684 0.000240018 23 6 -0.000996548 0.000630620 -0.000818021 24 6 0.000416705 0.000073529 -0.000699015 25 6 0.000875332 -0.000697720 -0.000386535 26 6 -0.000500479 0.000277608 -0.001222415 27 6 0.000576847 -0.000290826 -0.000085818 28 6 -0.000634402 0.000388243 0.000085626 29 6 0.000399590 0.000049343 -0.000402412 30 6 -0.000498023 0.000417478 -0.000293323 31 6 0.000469988 0.000871679 -0.000417991 32 1 -0.000909157 -0.000098387 -0.000290719 33 1 0.000897918 -0.000813271 0.000224145 34 1 0.000449471 0.000135626 0.000043716 35 1 0.001341139 -0.000933752 0.000924397 36 1 0.000793346 -0.000000019 -0.000703397 37 1 0.000471970 -0.000194537 -0.000762981 38 1 0.000119621 0.000051215 -0.001075765 39 1 -0.000986790 0.000309363 0.000389170 40 1 0.000001629 -0.000235345 0.001185068 41 1 -0.000986215 0.000653295 -0.000743395 42 1 -0.000162595 -0.000512395 0.001171032 43 1 0.000845738 -0.000810555 0.000692910 44 1 0.000571659 -0.000325106 0.000468730 45 1 0.000248554 0.000354900 -0.000997483 46 1 -0.000936262 0.000148218 -0.000665161 47 1 0.001106954 0.000493352 -0.000268033 48 1 0.000044792 -0.000541361 0.001130522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939359 RMS 0.000689543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311586 RMS 0.000529593 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 8 9 10 DE= -3.95D-04 DEPred=-3.18D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.0091D+00 7.1049D-01 Trust test= 1.24D+00 RLast= 2.37D-01 DXMaxT set to 7.10D-01 ITU= 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00096 0.00398 0.00443 0.00698 0.00867 Eigenvalues --- 0.00926 0.01089 0.01205 0.01380 0.01518 Eigenvalues --- 0.01593 0.01730 0.01768 0.01807 0.02046 Eigenvalues --- 0.02058 0.02120 0.02149 0.02154 0.02169 Eigenvalues --- 0.02175 0.02183 0.02198 0.02213 0.02216 Eigenvalues --- 0.02221 0.02264 0.02270 0.02319 0.02328 Eigenvalues --- 0.02354 0.02381 0.02430 0.02487 0.02532 Eigenvalues --- 0.02786 0.03342 0.04370 0.04597 0.05075 Eigenvalues --- 0.05376 0.05617 0.05738 0.05742 0.05972 Eigenvalues --- 0.06396 0.07422 0.09026 0.09406 0.12436 Eigenvalues --- 0.15780 0.15859 0.15964 0.15988 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16006 0.16148 0.16431 Eigenvalues --- 0.17549 0.18942 0.20975 0.22007 0.22083 Eigenvalues --- 0.22424 0.22943 0.23103 0.23244 0.23643 Eigenvalues --- 0.23924 0.23997 0.24232 0.24520 0.24760 Eigenvalues --- 0.24977 0.24995 0.24999 0.25000 0.25171 Eigenvalues --- 0.25821 0.26279 0.27980 0.29028 0.29643 Eigenvalues --- 0.31012 0.31951 0.32027 0.34735 0.35838 Eigenvalues --- 0.36322 0.38372 0.39013 0.41980 0.42459 Eigenvalues --- 0.42581 0.42793 0.44450 0.45684 0.45871 Eigenvalues --- 0.45961 0.46578 0.46692 0.47128 0.47333 Eigenvalues --- 0.47628 0.47926 0.48464 0.49055 0.49685 Eigenvalues --- 0.49890 0.50512 0.50612 0.51603 0.52386 Eigenvalues --- 0.52732 0.54474 0.54865 0.58005 0.59549 Eigenvalues --- 0.60984 0.61984 0.62326 0.63081 0.63727 Eigenvalues --- 0.64984 0.66280 0.67777 0.68926 0.75061 Eigenvalues --- 0.78772 1.25365 1.38396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-7.04166627D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.27346 -0.72654 Iteration 1 RMS(Cart)= 0.16249175 RMS(Int)= 0.00885235 Iteration 2 RMS(Cart)= 0.01729109 RMS(Int)= 0.00008702 Iteration 3 RMS(Cart)= 0.00019568 RMS(Int)= 0.00005804 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28418 0.00008 0.00029 0.00090 0.00120 3.28538 R2 3.24420 -0.00026 0.00215 -0.00222 -0.00007 3.24412 R3 2.56751 0.00003 -0.00170 0.00020 -0.00150 2.56601 R4 2.53376 0.00057 -0.00088 0.00167 0.00079 2.53455 R5 2.64463 0.00146 -0.00085 0.00446 0.00362 2.64825 R6 1.84114 -0.00008 0.00008 -0.00363 -0.00356 1.83759 R7 2.54674 0.00068 0.00095 0.00154 0.00250 2.54924 R8 2.54900 -0.00016 0.00103 -0.00066 0.00041 2.54941 R9 2.71513 0.00084 0.00218 0.00150 0.00368 2.71881 R10 2.49739 -0.00049 -0.00005 -0.00139 -0.00148 2.49591 R11 2.56719 -0.00008 0.00011 -0.00013 -0.00005 2.56714 R12 2.48844 0.00048 0.00057 0.00072 0.00131 2.48975 R13 2.46197 -0.00028 0.00009 -0.00030 -0.00021 2.46176 R14 2.59998 0.00013 -0.00096 0.00064 -0.00032 2.59966 R15 2.19715 -0.00008 0.00046 -0.00054 -0.00008 2.19707 R16 2.04557 -0.00095 0.00341 -0.00530 -0.00189 2.04367 R17 2.04577 -0.00108 0.00356 -0.00558 -0.00202 2.04375 R18 2.93124 0.00120 0.00127 0.00546 0.00673 2.93798 R19 2.06509 -0.00074 0.00387 -0.00496 -0.00109 2.06400 R20 2.06650 -0.00108 0.00291 -0.00500 -0.00209 2.06441 R21 2.95961 -0.00014 0.00143 -0.00127 0.00017 2.95978 R22 2.86845 0.00149 0.00441 0.00420 0.00861 2.87706 R23 2.89300 0.00116 0.00305 0.00389 0.00694 2.89995 R24 2.83594 0.00009 0.00175 0.00140 0.00314 2.83909 R25 2.07197 -0.00181 0.00290 -0.00602 -0.00312 2.06884 R26 2.06592 -0.00098 0.00417 -0.00572 -0.00155 2.06437 R27 2.06962 -0.00122 0.00442 -0.00635 -0.00193 2.06769 R28 2.06925 -0.00123 0.00397 -0.00572 -0.00175 2.06750 R29 2.59412 -0.00099 -0.00003 -0.00305 -0.00309 2.59103 R30 2.04488 -0.00100 0.00450 -0.00576 -0.00126 2.04361 R31 2.77344 -0.00000 0.00092 -0.00089 0.00003 2.77348 R32 2.69771 0.00182 -0.00250 0.00709 0.00459 2.70230 R33 2.65243 -0.00138 -0.00020 -0.00413 -0.00433 2.64810 R34 2.64893 0.00047 0.00073 0.00100 0.00173 2.65066 R35 2.61930 -0.00059 0.00106 -0.00211 -0.00105 2.61826 R36 2.05421 -0.00077 0.00344 -0.00473 -0.00129 2.05292 R37 2.64982 0.00007 0.00021 0.00004 0.00025 2.65007 R38 2.05382 -0.00108 0.00333 -0.00538 -0.00205 2.05177 R39 2.64763 -0.00011 0.00006 -0.00004 0.00003 2.64766 R40 2.62158 -0.00064 0.00152 -0.00254 -0.00102 2.62056 R41 2.05394 -0.00110 0.00332 -0.00541 -0.00209 2.05185 R42 2.05220 -0.00118 0.00347 -0.00559 -0.00212 2.05008 R43 2.63500 0.00014 0.00094 0.00028 0.00125 2.63625 R44 2.63859 -0.00046 0.00307 -0.00278 0.00031 2.63890 R45 2.62316 -0.00032 -0.00008 -0.00085 -0.00094 2.62222 R46 2.04997 -0.00138 0.00439 -0.00662 -0.00223 2.04774 R47 2.62536 -0.00081 0.00047 -0.00222 -0.00178 2.62358 R48 2.63006 -0.00030 0.00028 -0.00106 -0.00080 2.62926 R49 2.05312 -0.00129 0.00450 -0.00647 -0.00197 2.05116 R50 2.62068 -0.00071 0.00223 -0.00271 -0.00048 2.62020 R51 2.05405 -0.00134 0.00392 -0.00600 -0.00208 2.05197 A1 1.56436 -0.00063 0.00090 -0.00281 -0.00191 1.56245 A2 1.85672 0.00061 0.00275 0.00635 0.00909 1.86581 A3 1.91617 -0.00025 -0.00304 0.00099 -0.00236 1.91381 A4 2.11362 -0.00092 -0.00667 -0.00336 -0.01032 2.10329 A5 2.24612 0.00120 0.00437 0.00586 0.00987 2.25598 A6 1.78092 0.00049 0.00402 0.00035 0.00427 1.78520 A7 1.78133 0.00050 0.00215 0.00183 0.00391 1.78524 A8 1.96532 -0.00042 0.00263 -0.00268 -0.00004 1.96528 A9 2.01695 -0.00043 -0.00355 -0.00074 -0.00446 2.01250 A10 2.11950 0.00012 0.00275 -0.00087 0.00186 2.12136 A11 2.14672 0.00031 0.00111 0.00144 0.00252 2.14925 A12 1.92926 -0.00030 0.00030 -0.00181 -0.00161 1.92765 A13 2.14156 0.00017 0.00223 0.00050 0.00259 2.14415 A14 2.21221 0.00014 -0.00279 0.00178 -0.00114 2.21107 A15 1.94753 0.00047 -0.00285 0.00239 -0.00047 1.94706 A16 1.89998 -0.00000 0.01630 -0.00439 0.01194 1.91192 A17 1.87361 -0.00045 -0.01338 -0.00035 -0.01370 1.85992 A18 1.92306 -0.00018 -0.00469 0.00158 -0.00314 1.91993 A19 1.91813 0.00015 0.00644 0.00178 0.00818 1.92632 A20 1.90030 -0.00000 -0.00192 -0.00120 -0.00306 1.89724 A21 1.92733 -0.00027 -0.00077 0.00020 -0.00057 1.92676 A22 1.92446 -0.00015 -0.00615 0.00838 0.00218 1.92664 A23 1.86649 0.00072 -0.00203 0.00819 0.00608 1.87257 A24 1.91413 0.00029 0.00492 -0.00503 -0.00006 1.91407 A25 1.90496 -0.00068 -0.01150 -0.00563 -0.01714 1.88782 A26 1.92597 0.00009 0.01539 -0.00599 0.00937 1.93533 A27 1.93547 0.00002 -0.00045 0.00161 0.00114 1.93661 A28 1.91120 0.00010 0.00422 0.00572 0.00994 1.92113 A29 1.89106 -0.00004 0.00704 -0.00584 0.00123 1.89229 A30 1.91411 0.00002 -0.00278 0.00357 0.00075 1.91486 A31 1.91171 0.00001 -0.00052 -0.00035 -0.00090 1.91082 A32 1.89980 -0.00012 -0.00753 -0.00495 -0.01250 1.88730 A33 1.91338 0.00081 -0.00580 0.00808 0.00228 1.91566 A34 1.93165 0.00015 0.00045 0.00144 0.00189 1.93354 A35 1.92607 0.00011 -0.00008 0.00113 0.00105 1.92712 A36 1.90236 -0.00045 0.00274 -0.00382 -0.00109 1.90127 A37 1.89441 -0.00047 0.00185 -0.00444 -0.00260 1.89181 A38 1.89537 -0.00017 0.00099 -0.00268 -0.00169 1.89367 A39 1.97988 0.00049 -0.00214 0.00258 0.00041 1.98029 A40 2.15021 -0.00013 -0.00704 -0.00090 -0.00798 2.14222 A41 2.15310 -0.00036 0.00926 -0.00168 0.00754 2.16064 A42 1.92592 0.00067 -0.00084 0.00318 0.00232 1.92824 A43 2.10676 0.00003 0.00254 0.00044 0.00298 2.10974 A44 2.25030 -0.00070 -0.00166 -0.00377 -0.00543 2.24487 A45 1.98923 -0.00010 -0.00053 -0.00021 -0.00075 1.98847 A46 2.07686 0.00185 0.00070 0.00918 0.00988 2.08675 A47 2.21707 -0.00175 -0.00014 -0.00898 -0.00912 2.20795 A48 2.12670 -0.00231 -0.00097 -0.01167 -0.01265 2.11405 A49 2.08268 0.00223 -0.00005 0.01143 0.01138 2.09406 A50 2.07380 0.00008 0.00102 0.00024 0.00127 2.07507 A51 2.10901 0.00008 -0.00062 0.00013 -0.00049 2.10852 A52 2.10053 -0.00054 -0.00129 -0.00384 -0.00513 2.09540 A53 2.07348 0.00046 0.00181 0.00378 0.00559 2.07907 A54 2.09119 0.00022 -0.00021 0.00113 0.00092 2.09211 A55 2.10462 -0.00015 -0.00027 -0.00081 -0.00108 2.10354 A56 2.08734 -0.00007 0.00045 -0.00030 0.00015 2.08750 A57 2.09401 0.00018 -0.00038 0.00099 0.00060 2.09461 A58 2.09728 0.00014 -0.00065 0.00086 0.00021 2.09749 A59 2.09189 -0.00032 0.00103 -0.00184 -0.00081 2.09108 A60 2.09216 0.00002 -0.00072 0.00072 0.00001 2.09216 A61 2.08781 0.00001 -0.00000 -0.00003 -0.00004 2.08777 A62 2.10322 -0.00003 0.00072 -0.00069 0.00003 2.10325 A63 2.10830 -0.00007 -0.00049 -0.00040 -0.00088 2.10742 A64 2.07772 0.00029 0.00034 0.00213 0.00246 2.08019 A65 2.09714 -0.00021 0.00014 -0.00173 -0.00159 2.09555 A66 2.09583 0.00102 -0.00471 0.00721 0.00226 2.09810 A67 2.13916 -0.00074 0.00557 -0.00689 -0.00156 2.13761 A68 2.04775 -0.00028 -0.00148 -0.00032 -0.00190 2.04584 A69 2.09380 0.00019 0.00097 0.00097 0.00199 2.09580 A70 2.08446 0.00005 0.00035 0.00016 0.00049 2.08495 A71 2.10484 -0.00024 -0.00130 -0.00116 -0.00249 2.10235 A72 2.07373 0.00016 -0.00016 0.00115 0.00099 2.07472 A73 2.07636 0.00007 -0.00089 0.00092 0.00003 2.07638 A74 2.13309 -0.00022 0.00105 -0.00206 -0.00102 2.13208 A75 2.06552 0.00016 -0.00104 0.00124 0.00017 2.06569 A76 2.09534 -0.00013 0.00174 -0.00144 0.00030 2.09564 A77 2.12230 -0.00003 -0.00068 0.00022 -0.00045 2.12185 A78 2.08127 0.00010 0.00084 0.00027 0.00112 2.08238 A79 2.12055 0.00018 -0.00032 0.00187 0.00155 2.12210 A80 2.08136 -0.00028 -0.00053 -0.00212 -0.00266 2.07870 A81 2.08623 -0.00039 0.00476 -0.00388 0.00083 2.08706 A82 2.05183 0.00033 -0.00460 0.00434 -0.00032 2.05151 A83 2.14493 0.00006 -0.00032 -0.00008 -0.00036 2.14457 A84 3.14147 0.00025 0.01170 0.00448 0.01618 3.15766 A85 3.13819 0.00021 -0.01933 0.03486 0.01553 3.15372 D1 -0.00037 0.00002 -0.00931 0.00682 -0.00249 -0.00286 D2 3.14048 0.00008 -0.02136 0.01157 -0.00970 3.13078 D3 0.00687 -0.00006 0.00749 -0.00745 0.00005 0.00692 D4 -3.11502 0.00002 0.00603 -0.00004 0.00602 -3.10900 D5 1.19054 0.00002 -0.05315 0.00145 -0.05168 1.13886 D6 -0.92760 -0.00007 -0.05474 0.00208 -0.05267 -0.98027 D7 -3.02196 -0.00052 -0.06861 -0.00036 -0.06899 -3.09095 D8 0.01467 -0.00016 0.04478 -0.03984 0.00492 0.01960 D9 3.03760 0.00016 -0.00437 -0.01104 -0.01504 3.02256 D10 -0.01520 -0.00001 -0.03842 0.02579 -0.01257 -0.02777 D11 -3.13916 -0.00022 -0.00379 -0.00125 -0.00502 3.13901 D12 -3.02654 -0.00017 0.01631 -0.00497 0.01155 -3.01500 D13 0.13268 -0.00038 0.05094 -0.03201 0.01910 0.15178 D14 -1.46095 -0.00048 -0.01918 -0.05773 -0.07695 -1.53790 D15 2.69608 -0.00056 -0.02249 -0.05829 -0.08084 2.61524 D16 0.64169 -0.00031 -0.02162 -0.05435 -0.07594 0.56575 D17 1.53742 -0.00024 -0.07909 -0.02353 -0.10260 1.43482 D18 -0.58873 -0.00032 -0.08240 -0.02409 -0.10649 -0.69523 D19 -2.64312 -0.00007 -0.08153 -0.02014 -0.10159 -2.74472 D20 -0.01011 0.00030 -0.03887 0.04305 0.00421 -0.00590 D21 3.12622 0.00002 -0.01265 0.00848 -0.00418 3.12204 D22 0.00147 -0.00031 0.01713 -0.02857 -0.01149 -0.01003 D23 -3.13477 -0.00002 -0.00956 0.00662 -0.00295 -3.13772 D24 0.00821 0.00018 0.01326 0.00064 0.01394 0.02215 D25 3.13128 0.00041 -0.02312 0.02901 0.00607 3.13736 D26 -0.00632 0.00003 0.00840 -0.00417 0.00424 -0.00209 D27 3.13601 -0.00003 0.02040 -0.00892 0.01155 -3.13562 D28 0.01193 -0.00008 -0.00246 -0.00180 -0.00425 0.00768 D29 -3.13682 -0.00007 0.00126 -0.00381 -0.00253 -3.13935 D30 0.98404 -0.00009 -0.17290 -0.01248 -0.18537 0.79868 D31 3.10831 -0.00026 -0.17785 -0.00519 -0.18306 2.92525 D32 -1.06303 -0.00040 -0.16306 -0.01919 -0.18226 -1.24529 D33 3.09681 0.00010 -0.15737 -0.01536 -0.17271 2.92410 D34 -1.06211 -0.00007 -0.16232 -0.00806 -0.17040 -1.23251 D35 1.04974 -0.00021 -0.14752 -0.02206 -0.16960 0.88014 D36 -1.09231 0.00008 -0.15861 -0.01472 -0.17330 -1.26561 D37 1.03195 -0.00009 -0.16356 -0.00743 -0.17099 0.86096 D38 -3.13938 -0.00023 -0.14877 -0.02143 -0.17019 2.97361 D39 -0.98741 -0.00063 -0.02553 -0.02708 -0.05262 -1.04003 D40 1.12725 -0.00052 -0.02651 -0.01779 -0.04430 1.08295 D41 -3.08606 -0.00063 -0.02908 -0.02391 -0.05298 -3.13905 D42 -3.11339 -0.00039 -0.02381 -0.02947 -0.05328 3.11651 D43 -0.99873 -0.00028 -0.02478 -0.02019 -0.04497 -1.04369 D44 1.07114 -0.00039 -0.02736 -0.02630 -0.05365 1.01749 D45 1.07068 0.00021 -0.02235 -0.01552 -0.03788 1.03279 D46 -3.09784 0.00032 -0.02332 -0.00624 -0.02957 -3.12741 D47 -1.02798 0.00021 -0.02590 -0.01235 -0.03825 -1.06622 D48 -0.05431 0.00024 -0.04239 0.00493 -0.03744 -0.09176 D49 3.12014 0.00042 -0.01217 0.00507 -0.00706 3.11308 D50 2.03086 -0.00004 -0.05080 0.00677 -0.04401 1.98684 D51 -1.07788 0.00014 -0.02058 0.00691 -0.01363 -1.09151 D52 -2.14771 -0.00007 -0.04242 -0.00674 -0.04923 -2.19694 D53 1.02674 0.00012 -0.01220 -0.00660 -0.01884 1.00789 D54 1.00499 0.00005 0.00006 0.00191 0.00197 1.00696 D55 3.10399 0.00009 0.00000 0.00329 0.00329 3.10728 D56 -1.08067 0.00005 0.00148 0.00161 0.00309 -1.07759 D57 -1.10796 -0.00011 -0.00309 -0.00865 -0.01173 -1.11969 D58 0.99104 -0.00006 -0.00315 -0.00727 -0.01041 0.98063 D59 3.08957 -0.00011 -0.00167 -0.00894 -0.01062 3.07895 D60 3.09131 0.00002 0.00817 -0.00455 0.00362 3.09494 D61 -1.09288 0.00007 0.00811 -0.00317 0.00495 -1.08793 D62 1.00565 0.00002 0.00959 -0.00485 0.00474 1.01039 D63 2.31022 -0.00010 0.08078 -0.01473 0.06602 2.37625 D64 -0.83218 -0.00003 0.06760 -0.00952 0.05805 -0.77413 D65 -1.84543 0.00001 0.08116 -0.00678 0.07437 -1.77106 D66 1.29535 0.00008 0.06798 -0.00157 0.06640 1.36175 D67 0.24578 -0.00004 0.07424 -0.00808 0.06620 0.31198 D68 -2.89662 0.00003 0.06106 -0.00286 0.05823 -2.83839 D69 -0.01193 0.00009 -0.00455 0.00684 0.00227 -0.00966 D70 3.13751 0.00006 -0.00864 0.00895 0.00031 3.13782 D71 3.10788 0.00002 -0.00288 -0.00128 -0.00414 3.10374 D72 -0.02587 -0.00001 -0.00696 0.00083 -0.00611 -0.03197 D73 2.95345 -0.00021 -0.08569 -0.00582 -0.09151 2.86194 D74 -0.18661 -0.00027 -0.08588 -0.01025 -0.09612 -0.28274 D75 -0.19634 -0.00019 -0.08143 -0.00807 -0.08950 -0.28584 D76 2.94679 -0.00025 -0.08162 -0.01249 -0.09411 2.85267 D77 3.13476 -0.00005 0.00144 -0.00557 -0.00410 3.13065 D78 -0.02682 0.00002 -0.00483 -0.00122 -0.00602 -0.03284 D79 -0.00836 0.00002 0.00164 -0.00116 0.00047 -0.00789 D80 3.11325 0.00009 -0.00464 0.00319 -0.00144 3.11180 D81 -3.13633 0.00001 -0.00154 0.00363 0.00212 -3.13421 D82 -0.00234 0.00001 -0.00332 0.00420 0.00090 -0.00144 D83 0.00675 -0.00005 -0.00173 -0.00065 -0.00238 0.00437 D84 3.14074 -0.00005 -0.00350 -0.00008 -0.00360 3.13714 D85 0.00380 0.00002 0.00047 0.00122 0.00170 0.00549 D86 3.13635 0.00005 -0.00291 0.00420 0.00129 3.13764 D87 -3.11812 -0.00004 0.00668 -0.00298 0.00371 -3.11440 D88 0.01443 -0.00000 0.00330 -0.00000 0.00331 0.01774 D89 3.14085 0.00003 -0.00591 0.00537 -0.00055 3.14030 D90 0.00249 -0.00003 -0.00251 0.00052 -0.00200 0.00049 D91 0.00821 -0.00001 -0.00257 0.00242 -0.00014 0.00807 D92 -3.13015 -0.00006 0.00083 -0.00243 -0.00159 -3.13174 D93 3.14076 -0.00005 0.00583 -0.00716 -0.00134 3.13942 D94 -0.00137 0.00001 0.00684 -0.00381 0.00303 0.00166 D95 -0.00408 -0.00000 0.00242 -0.00230 0.00012 -0.00396 D96 3.13698 0.00006 0.00343 0.00105 0.00449 3.14147 D97 -0.00060 0.00004 -0.00029 0.00238 0.00209 0.00149 D98 -3.13451 0.00004 0.00151 0.00179 0.00330 -3.13120 D99 3.14153 -0.00002 -0.00131 -0.00100 -0.00231 3.13922 D100 0.00762 -0.00002 0.00049 -0.00159 -0.00110 0.00652 D101 -3.11492 0.00019 0.02493 0.00438 0.02929 -3.08563 D102 0.01352 0.00019 0.02600 0.00216 0.02814 0.04165 D103 -0.00450 0.00001 -0.00366 0.00411 0.00047 -0.00403 D104 3.12394 0.00001 -0.00259 0.00189 -0.00069 3.12325 D105 -0.00729 -0.00027 -0.01483 -0.02255 -0.03737 -0.04466 D106 3.11261 -0.00011 -0.02567 -0.00110 -0.02677 3.08584 D107 -3.11688 -0.00011 0.01464 -0.02255 -0.00792 -3.12480 D108 0.00302 0.00004 0.00379 -0.00110 0.00268 0.00570 D109 -3.13957 -0.00003 0.00074 -0.00312 -0.00238 3.14124 D110 0.00241 -0.00004 0.00186 -0.00347 -0.00162 0.00078 D111 0.01533 -0.00004 -0.00036 -0.00088 -0.00124 0.01410 D112 -3.12588 -0.00004 0.00076 -0.00123 -0.00048 -3.12636 D113 -3.13979 0.00002 0.00120 -0.00075 0.00044 -3.13935 D114 -0.00483 0.00006 0.00317 0.00209 0.00526 0.00043 D115 0.00142 0.00002 0.00008 -0.00040 -0.00031 0.00110 D116 3.13639 0.00007 0.00205 0.00244 0.00450 3.14088 D117 -0.00293 0.00003 -0.00006 0.00340 0.00335 0.00041 D118 3.13564 0.00004 -0.00308 0.00753 0.00445 3.14009 D119 -3.13779 -0.00002 -0.00208 0.00052 -0.00155 -3.13934 D120 0.00078 -0.00000 -0.00510 0.00465 -0.00044 0.00033 D121 3.12103 0.00008 -0.01250 0.01825 0.00575 3.12677 D122 0.00072 -0.00006 -0.00195 -0.00271 -0.00466 -0.00393 D123 -0.01761 0.00007 -0.00955 0.01421 0.00467 -0.01295 D124 -3.13792 -0.00008 0.00101 -0.00675 -0.00574 3.13953 Item Value Threshold Converged? Maximum Force 0.002312 0.000002 NO RMS Force 0.000530 0.000001 NO Maximum Displacement 1.093142 0.000006 NO RMS Displacement 0.170014 0.000004 NO Predicted change in Energy=-4.367401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.006987 7.921157 6.672947 2 9 0 -2.122667 10.719966 2.777562 3 9 0 2.421343 9.640146 0.011363 4 8 0 1.027623 8.405880 4.431397 5 7 0 1.111348 11.079595 5.153596 6 7 0 2.026237 10.704744 6.071342 7 7 0 2.909844 12.219517 4.640051 8 7 0 -0.518116 7.386299 6.466788 9 7 0 3.843287 4.400744 11.973152 10 6 0 3.082068 11.417770 5.723093 11 6 0 1.662758 11.965944 4.298971 12 6 0 -0.164903 10.419227 5.082495 13 6 0 -0.112258 9.172737 4.154802 14 6 0 -1.407859 8.314729 4.350697 15 6 0 -1.403171 7.093446 3.421506 16 6 0 -1.516560 7.863859 5.779699 17 6 0 -2.200259 7.254692 8.033877 18 6 0 -0.876705 7.038472 7.748555 19 6 0 3.057189 4.855395 11.247151 20 6 0 0.133565 6.485486 8.658272 21 6 0 -0.089502 6.429460 10.040581 22 6 0 0.863488 5.894248 10.892068 23 6 0 2.070810 5.406980 10.370966 24 6 0 2.307511 5.464463 8.991222 25 6 0 1.345502 5.998296 8.147057 26 6 0 0.006002 9.656515 2.716087 27 6 0 1.164799 9.401011 1.982564 28 6 0 1.296834 9.900139 0.694572 29 6 0 0.304068 10.660358 0.091274 30 6 0 -0.856001 10.924622 0.812557 31 6 0 -0.983386 10.425605 2.099908 32 1 0 4.008127 11.366162 6.279259 33 1 0 1.116301 12.404518 3.475143 34 1 0 0.924323 8.061533 5.334909 35 1 0 -2.275893 8.942325 4.124437 36 1 0 -2.737910 7.038930 8.947046 37 1 0 -1.009629 6.826697 10.459799 38 1 0 0.687355 5.856482 11.962771 39 1 0 3.243412 5.086415 8.591076 40 1 0 1.521469 6.035517 7.077215 41 1 0 1.963241 8.822404 2.431931 42 1 0 0.443320 11.034449 -0.918088 43 1 0 -1.665028 11.514543 0.392376 44 1 0 -0.920060 11.121365 4.722374 45 1 0 -0.419802 10.123415 6.102764 46 1 0 -0.513410 6.488634 3.610999 47 1 0 -2.292602 6.477571 3.585281 48 1 0 -1.388478 7.410549 2.374494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877436 0.000000 3 F 8.763469 5.428251 0.000000 4 O 4.640860 4.244349 4.796100 0.000000 5 N 5.407850 4.029109 5.498242 2.770801 0.000000 6 N 5.783047 5.297416 6.165454 2.995234 1.348997 7 N 7.590617 5.571686 5.321329 4.257948 2.190374 8 N 2.554027 5.224779 7.442631 2.751666 4.245005 9 N 9.349425 12.652433 13.136120 8.991504 9.928590 10 C 7.085557 6.020992 6.018336 3.867907 2.079045 11 C 6.618352 4.265746 4.936433 3.618700 1.349092 12 C 4.104550 3.039079 5.745609 2.428912 1.438735 13 C 4.035710 2.886599 4.879109 1.401394 2.476067 14 C 2.846920 2.961566 5.937116 2.438523 3.825642 15 C 3.718763 3.752864 5.722033 2.941279 5.021188 16 C 1.738548 4.187785 7.206662 2.929944 4.199865 17 C 1.716717 6.296268 9.560875 4.972154 5.821739 18 C 2.544438 6.310039 8.803975 4.061995 5.197773 19 C 8.191243 11.530743 12.228699 7.948558 8.925155 20 C 3.983182 7.589740 9.484453 4.727972 5.860432 21 C 4.698706 8.677191 10.825806 6.051210 6.851892 22 C 6.073707 9.902014 11.612425 6.933650 7.738173 23 C 6.766125 10.172161 11.196604 6.734991 7.766600 24 C 6.297113 9.265871 9.903896 5.575127 6.905642 25 C 4.981421 7.946939 8.978308 4.438877 5.902139 26 C 5.267477 2.380323 3.626248 2.355863 3.031237 27 C 6.449299 3.630303 2.349835 2.646864 3.588307 28 C 7.627595 4.087047 1.341228 4.033503 4.616103 29 C 7.860326 3.620599 2.351611 4.943974 5.143400 30 C 6.927605 2.346821 3.610094 4.794592 4.768552 31 C 5.592844 1.357875 4.070768 3.682295 3.760401 32 H 7.825271 7.089858 6.692050 4.589255 3.120988 33 H 6.879533 3.716886 4.619812 4.112347 2.138375 34 H 4.155147 4.784500 5.750933 0.972409 3.029282 35 H 2.841159 2.235522 6.282385 3.360836 4.135274 36 H 2.454028 7.210484 10.640989 6.036462 6.747891 37 H 4.418997 8.684076 11.351515 6.556359 7.123306 38 H 6.774459 10.766512 12.655394 7.958442 8.592180 39 H 7.126182 9.712294 9.748012 5.764676 7.230503 40 H 4.921990 7.328766 7.983069 3.586482 5.413985 41 H 6.595576 4.518279 2.595710 2.246494 3.637044 42 H 8.900619 4.510102 2.592400 5.988972 6.108490 43 H 7.359269 2.555366 4.511870 5.764361 5.528712 44 H 4.289677 2.321568 5.962601 3.354400 2.077093 45 H 3.445080 3.783198 6.738756 2.799720 2.039515 46 H 4.200663 4.603097 5.612681 2.593003 5.108460 47 H 3.482522 4.321945 6.707910 3.931689 5.935075 48 H 4.621362 3.413758 5.007019 3.325520 5.237789 6 7 8 9 10 6 N 0.000000 7 N 2.263601 0.000000 8 N 4.200261 6.200635 0.000000 9 N 8.824594 10.760060 7.632524 0.000000 10 C 1.320781 1.358469 5.455930 9.427690 0.000000 11 C 2.205456 1.317520 5.516229 10.994544 2.084000 12 C 2.420833 3.590386 3.352563 9.988437 3.456917 13 C 3.254740 4.318731 2.949806 9.977216 4.207545 14 C 4.523915 5.828693 2.476180 10.049658 5.627769 15 C 5.641272 6.809079 3.184781 10.387811 6.641871 16 C 4.550505 6.313764 1.302707 8.892693 5.812131 17 C 5.798075 7.891812 2.302758 7.758051 7.111534 18 C 4.968065 7.130497 1.375681 6.861717 6.241205 19 C 7.878245 9.894735 6.483837 1.162642 8.577914 20 C 5.298732 7.532127 2.457388 5.394128 6.452625 21 C 6.205584 8.466792 3.724412 4.828804 7.320027 22 C 6.908854 9.126024 4.870128 3.504069 7.883508 23 C 6.823127 8.941925 5.085552 2.592525 7.665178 24 C 6.005445 8.057683 4.248574 3.518809 6.835384 25 C 5.188704 7.310940 2.867564 4.840466 6.185625 26 C 4.054365 4.324688 4.415466 11.315527 4.648257 27 C 4.377202 4.248694 5.196107 11.488639 4.662059 28 C 5.485350 4.852640 6.552244 12.803676 5.547638 29 C 6.223266 5.469225 7.214058 13.888407 6.325215 30 C 6.000871 5.523410 6.678639 13.755114 6.313869 31 C 4.990795 4.982739 5.340740 12.533023 5.535321 32 H 2.099664 2.149754 6.030037 8.998035 1.081466 33 H 3.233800 2.146633 6.066612 11.988036 3.145027 34 H 2.956876 4.659823 1.953899 8.123300 4.008850 35 H 5.040326 6.156112 3.316264 10.939500 6.114841 36 H 6.663705 8.791235 3.346615 7.709053 7.964939 37 H 6.596537 8.849534 4.061881 5.632609 7.762495 38 H 7.746431 9.952382 5.830895 3.475512 8.694606 39 H 6.276639 8.161066 4.893992 3.502633 6.952511 40 H 4.802942 6.790376 2.521337 5.659816 5.765220 41 H 4.097863 4.160796 4.949706 10.682722 4.338138 42 H 7.174013 6.195244 8.292753 14.891269 7.156481 43 H 6.821427 6.282451 7.433457 14.664994 7.138686 44 H 3.267101 3.985083 4.141891 10.974060 4.135979 45 H 2.514367 4.197585 2.762966 9.240365 3.752679 46 H 5.502606 6.754305 2.993552 9.657417 6.456376 47 H 6.534666 7.819714 3.503950 10.598053 7.606766 48 H 6.014872 6.836264 4.183896 11.338630 6.874353 11 12 13 14 15 11 C 0.000000 12 C 2.519243 0.000000 13 C 3.312623 1.554710 0.000000 14 C 4.771031 2.551349 1.566248 0.000000 15 C 5.823324 3.918292 2.554923 1.534585 0.000000 16 C 5.397010 2.973714 2.515057 1.502380 2.483439 17 C 7.146209 4.782009 4.804775 3.913743 4.683516 18 C 6.529049 4.363948 4.249061 3.668296 4.359306 19 C 10.039001 8.907361 8.887420 8.914298 9.281401 20 C 7.167800 5.324433 5.250046 4.927202 5.491347 21 C 8.166342 6.364475 6.493726 6.137351 6.780764 22 C 8.998513 7.435332 7.555880 7.335344 7.898425 23 C 8.947381 7.621611 7.588636 7.536562 7.950327 24 C 8.043766 6.777954 6.557250 6.592606 6.887996 25 C 7.107829 5.587261 5.304737 5.230602 5.575427 26 C 3.253280 2.492153 1.522475 2.543883 3.008771 27 C 3.491789 3.523414 2.530139 3.661507 3.740304 28 C 4.170509 4.654030 3.806290 4.816237 4.754336 29 C 4.610348 5.019000 4.347253 5.155129 5.169910 30 C 4.425334 4.354929 3.846149 4.431086 4.667324 31 C 3.769695 3.092859 2.559518 3.114808 3.609172 32 H 3.127624 4.443322 5.128548 6.508725 7.463578 33 H 1.081507 2.857699 3.523592 4.885115 5.878614 34 H 4.106443 2.609376 1.924039 2.543984 3.164733 35 H 4.968471 2.748708 2.176080 1.094785 2.161969 36 H 8.077496 5.742955 5.866240 4.952082 5.684725 37 H 8.456318 6.521904 6.786911 6.300314 7.054333 38 H 9.849404 8.299590 8.520640 8.269013 8.879955 39 H 8.261267 7.236410 6.902106 7.073694 7.234871 40 H 6.550462 5.102908 4.588214 4.605396 4.799682 41 H 3.668510 3.755572 2.720057 3.911995 3.911685 42 H 5.438053 6.062626 5.432206 6.211589 6.145983 43 H 5.151642 5.044532 4.695850 5.096396 5.365659 44 H 2.750188 1.092221 2.184452 2.872855 4.260256 45 H 3.314459 1.092441 2.189275 2.705058 4.163757 46 H 5.933796 4.211451 2.767860 2.163750 1.092419 47 H 6.802680 4.722859 3.513143 2.178022 1.094172 48 H 5.810790 4.228776 2.811324 2.173314 1.094076 16 17 18 19 20 16 C 0.000000 17 C 2.433073 0.000000 18 C 2.228693 1.371114 0.000000 19 C 7.737122 6.612300 5.699256 0.000000 20 C 3.592911 2.535406 1.467660 4.231674 0.000000 21 C 4.716896 3.027072 2.498793 3.719564 1.401312 22 C 5.973300 4.405293 3.770835 2.453085 2.423261 23 C 6.323386 5.207500 4.269268 1.429996 2.801680 24 C 5.540261 4.943826 3.763105 2.454016 2.424744 25 C 4.156453 3.763477 2.485755 3.721112 1.402671 26 C 3.862322 6.238207 5.740998 10.253758 6.736562 27 C 4.895994 7.249047 6.557132 10.491727 7.357228 28 C 6.157933 8.549470 7.916570 11.828153 8.742629 29 C 6.594943 8.997508 8.552557 12.873650 9.531636 30 C 5.871721 8.211143 7.950513 12.689733 9.068650 31 C 4.515272 6.837211 6.587205 11.446639 7.732028 32 H 6.560324 7.650289 6.689493 8.244654 6.670302 33 H 5.732409 7.635596 7.143429 11.007289 7.928779 34 H 2.488940 4.206950 3.180573 7.055710 3.762176 35 H 2.116499 4.258820 4.326270 9.791722 5.691855 36 H 3.493464 1.081434 2.213699 6.606169 2.938547 37 H 4.820376 2.736033 2.722749 4.587479 2.160745 38 H 6.864196 5.072427 4.647903 2.670280 3.409112 39 H 6.186709 5.886038 4.636349 2.672599 3.410727 40 H 3.775712 4.031482 2.684745 4.597769 2.151392 41 H 4.922943 7.153617 6.286032 9.728411 6.897551 42 H 7.665124 10.070390 9.634366 13.892662 10.606398 43 H 6.509438 8.765006 8.646967 13.581963 9.841310 44 H 3.476362 5.249392 5.082289 9.881983 6.171936 45 H 2.532359 3.889575 3.526225 8.142863 4.480107 46 H 2.756957 4.795222 4.189711 8.586470 5.088571 47 H 2.709152 4.516907 4.433083 9.484512 5.623307 48 H 3.437632 5.719431 5.411181 10.247770 6.531326 21 22 23 24 25 21 C 0.000000 22 C 1.385522 0.000000 23 C 2.412793 1.402358 0.000000 24 C 2.788915 2.425518 1.401080 0.000000 25 C 2.414658 2.788952 2.412778 1.386742 0.000000 26 C 8.004450 9.040830 8.995507 7.889713 6.683731 27 C 8.679575 9.579532 9.334796 8.119328 7.043585 28 C 10.065556 10.964665 10.696733 9.462086 8.412269 29 C 10.818692 11.818879 11.678673 10.498580 9.365631 30 C 10.293222 11.395519 11.418133 10.330136 9.105503 31 C 8.934343 10.062118 10.145201 9.106764 7.848108 32 H 7.437011 7.817199 7.483789 6.713932 6.276322 33 H 8.958809 9.872097 9.870613 8.944857 7.932149 34 H 5.082800 5.965136 5.807147 4.693251 3.513191 35 H 6.789371 8.058990 8.391163 7.535829 6.161435 36 H 2.929392 4.250114 5.273955 5.285562 4.289190 37 H 1.086359 2.136559 3.393021 3.875025 3.403185 38 H 2.150960 1.085750 2.156350 3.407153 3.874654 39 H 3.874681 3.407521 2.155404 1.085794 2.151916 40 H 3.395873 3.873758 3.397885 2.146482 1.084855 41 H 8.235987 9.019838 8.643203 7.376895 6.404674 42 H 11.898834 12.887126 12.718485 11.519305 10.409305 43 H 11.019447 12.174754 12.281330 11.239426 9.981350 44 H 7.140526 8.280635 8.573569 7.787221 6.565596 45 H 5.409325 6.516910 6.831211 6.122684 4.930723 46 H 6.443813 7.433916 7.317467 6.160626 4.926642 47 H 6.821060 7.980621 8.138246 7.170190 5.854511 48 H 7.837012 8.939775 8.940051 7.824875 6.541528 26 27 28 29 30 26 C 0.000000 27 C 1.395045 0.000000 28 C 2.410834 1.387618 0.000000 29 C 2.825984 2.429772 1.388340 0.000000 30 C 2.444293 2.788179 2.387088 1.391347 0.000000 31 C 1.396447 2.382911 2.729558 2.397344 1.386549 32 H 5.624598 5.514338 6.378798 7.246335 7.330725 33 H 3.059485 3.354281 3.746475 3.892606 3.628971 34 H 3.200861 3.618044 5.005193 5.885092 5.640789 35 H 2.774988 4.078771 5.044379 5.086673 4.112680 36 H 7.294221 8.325537 9.621278 10.039575 9.209239 37 H 8.306892 9.122431 10.494068 11.132344 10.482646 38 H 10.020263 10.601706 11.987282 12.812361 12.344848 39 H 8.116781 8.161421 9.450707 10.580889 10.554392 40 H 5.867513 6.116309 7.464844 8.466085 8.294676 41 H 2.146455 1.083617 2.150355 3.407287 3.871669 42 H 3.911161 3.406235 2.148446 1.085425 2.166894 43 H 3.412366 3.873453 3.386776 2.167403 1.085856 44 H 2.651144 3.848742 4.757016 4.812287 3.915288 45 H 3.445125 4.473128 5.678488 6.078676 5.368285 46 H 3.332585 3.734986 4.839513 5.519059 5.256105 47 H 4.018054 4.803002 5.740576 6.037093 5.433975 48 H 2.665637 3.261100 4.028784 4.317299 3.882254 31 32 33 34 35 31 C 0.000000 32 H 6.577752 0.000000 33 H 3.196255 4.159797 0.000000 34 H 4.437727 4.617598 4.728330 0.000000 35 H 2.823015 7.071573 4.890331 3.533047 0.000000 36 H 7.837807 8.446954 8.578240 5.244540 5.205183 37 H 9.101682 7.953712 9.187877 5.615113 6.798244 38 H 10.997470 8.584079 10.728495 6.989060 8.929880 39 H 9.407871 6.735317 9.178889 4.983184 8.079705 40 H 7.093713 5.935989 7.328251 2.738057 5.620355 41 H 3.370920 5.045215 3.825851 3.175776 4.566093 42 H 3.393300 8.038638 4.650857 6.940430 6.099029 43 H 2.136840 8.176925 4.246327 6.561756 4.573591 44 H 2.713931 5.174055 2.710873 3.624847 2.635152 45 H 4.053616 4.602404 3.803608 2.578300 2.958686 46 H 4.243114 7.166183 6.137759 2.740977 3.064403 47 H 4.416713 8.417542 6.838234 3.989829 2.523089 48 H 3.054516 7.747091 5.694302 3.812727 2.489205 36 37 38 39 40 36 H 0.000000 37 H 2.306604 0.000000 38 H 4.714364 2.465765 0.000000 39 H 6.302003 4.960753 4.300553 0.000000 40 H 4.758720 4.298174 4.959481 2.481462 0.000000 41 H 8.229721 8.790191 10.062877 7.316523 5.435123 42 H 11.108792 12.217715 13.884792 11.560442 9.490870 43 H 9.714142 11.124678 13.092800 11.516609 9.211980 44 H 6.149691 7.167304 9.095390 8.289871 6.113280 45 H 4.793497 5.495453 7.332953 6.706877 4.629146 46 H 5.807291 6.875070 8.461297 6.393832 4.044837 47 H 5.409431 7.001922 8.913374 7.592150 5.190005 48 H 6.719933 8.115206 9.932737 8.093324 5.698604 41 42 43 44 45 41 H 0.000000 42 H 4.292544 0.000000 43 H 4.956988 2.528426 0.000000 44 H 4.341056 5.803548 4.411173 0.000000 45 H 4.565800 7.132133 6.007858 1.775285 0.000000 46 H 3.601455 6.487865 6.078283 4.781497 4.407866 47 H 4.994062 6.966401 5.996631 4.974100 4.810122 48 H 3.637397 5.227737 4.565966 4.416120 4.711472 46 47 48 46 H 0.000000 47 H 1.779413 0.000000 48 H 1.773306 1.775920 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2346575 0.0744736 0.0658117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431995451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7890247442 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.164700 -0.005369 -0.012619 Rot= 0.999989 -0.000651 0.001095 -0.004438 Ang= -0.53 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24217606 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000337163 -0.000128794 0.000572585 2 9 0.000281357 0.000126670 0.000208003 3 9 0.000177472 -0.000052985 -0.000014438 4 8 0.000008440 0.001768551 -0.003090845 5 7 0.000553460 -0.000628180 -0.002581762 6 7 -0.000768249 -0.000877643 0.000770359 7 7 0.000806293 -0.000561737 -0.000702593 8 7 0.000462871 -0.000431975 -0.000407164 9 7 0.000424635 0.000195594 -0.000430567 10 6 -0.001306709 0.000892834 -0.000506468 11 6 -0.000597335 0.000865084 0.001452592 12 6 -0.000845159 0.000989323 0.001836313 13 6 -0.000334932 -0.001378667 -0.000075251 14 6 0.000117221 0.000513481 -0.000455196 15 6 0.000073843 0.000554750 0.000105819 16 6 0.001763625 -0.000168978 0.000061011 17 6 -0.001020484 -0.000223130 0.000564690 18 6 0.000237617 0.000943389 -0.000364280 19 6 -0.000952397 -0.000333332 0.000936153 20 6 0.000210168 -0.000376984 -0.000818038 21 6 -0.000123450 0.000100694 0.000638209 22 6 0.000178047 -0.000204656 0.000715146 23 6 0.000178042 0.000249350 -0.000478742 24 6 -0.000061827 -0.000024907 -0.000192945 25 6 -0.000610488 0.000297819 -0.000360240 26 6 0.001076642 -0.000321181 0.000951224 27 6 0.000172110 -0.000599926 0.000814431 28 6 -0.000102410 -0.000105870 -0.000368884 29 6 0.000052697 0.000168903 -0.000584423 30 6 -0.000490535 0.000281207 0.000107266 31 6 -0.000109207 0.000115453 -0.000438042 32 1 -0.000261061 -0.000033954 -0.000175258 33 1 0.000183662 -0.000581529 0.000004512 34 1 -0.001021412 -0.001002796 0.001294253 35 1 0.000688782 -0.000292777 -0.000342583 36 1 0.000190616 -0.000019383 -0.000440885 37 1 0.000404714 -0.000013844 -0.000051510 38 1 0.000160618 0.000010998 -0.000263151 39 1 -0.000269968 0.000172925 0.000084806 40 1 -0.000152315 0.000318539 -0.000012292 41 1 -0.000322493 0.000115630 -0.000020836 42 1 -0.000000879 -0.000185062 0.000495315 43 1 0.000414955 -0.000300105 0.000242694 44 1 0.000340668 0.000091532 0.000989162 45 1 0.000279429 -0.000225971 -0.000227373 46 1 -0.000168877 0.000172045 0.000043883 47 1 0.000497181 0.000257069 -0.000024258 48 1 -0.000077815 -0.000127471 0.000539597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003090845 RMS 0.000655515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340888 RMS 0.000519248 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 10 11 DE= -9.81D-05 DEPred=-4.37D-04 R= 2.25D-01 Trust test= 2.25D-01 RLast= 6.58D-01 DXMaxT set to 7.10D-01 ITU= 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00175 0.00397 0.00445 0.00686 0.00794 Eigenvalues --- 0.00897 0.01097 0.01206 0.01383 0.01522 Eigenvalues --- 0.01631 0.01739 0.01805 0.01813 0.02042 Eigenvalues --- 0.02070 0.02120 0.02149 0.02154 0.02169 Eigenvalues --- 0.02175 0.02184 0.02198 0.02213 0.02220 Eigenvalues --- 0.02222 0.02264 0.02270 0.02323 0.02329 Eigenvalues --- 0.02355 0.02379 0.02429 0.02492 0.02592 Eigenvalues --- 0.02771 0.03344 0.04338 0.04625 0.05092 Eigenvalues --- 0.05420 0.05599 0.05721 0.05763 0.06077 Eigenvalues --- 0.06469 0.07421 0.09095 0.09413 0.12501 Eigenvalues --- 0.15551 0.15804 0.15957 0.15988 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16012 0.16199 0.16714 Eigenvalues --- 0.17716 0.19057 0.20576 0.21951 0.22012 Eigenvalues --- 0.22423 0.22920 0.23124 0.23294 0.23661 Eigenvalues --- 0.23795 0.24000 0.24275 0.24567 0.24713 Eigenvalues --- 0.24973 0.24996 0.25000 0.25158 0.25398 Eigenvalues --- 0.25947 0.26960 0.27824 0.29189 0.29694 Eigenvalues --- 0.30890 0.31875 0.32093 0.34492 0.35478 Eigenvalues --- 0.35882 0.38612 0.38932 0.41961 0.42477 Eigenvalues --- 0.42712 0.43004 0.44467 0.45728 0.45867 Eigenvalues --- 0.46097 0.46576 0.46691 0.47233 0.47342 Eigenvalues --- 0.47603 0.47917 0.48449 0.49121 0.49648 Eigenvalues --- 0.49888 0.50503 0.50607 0.51601 0.52368 Eigenvalues --- 0.52733 0.54576 0.54869 0.57988 0.59550 Eigenvalues --- 0.60989 0.61974 0.62330 0.63089 0.63729 Eigenvalues --- 0.64986 0.66279 0.67772 0.68874 0.75059 Eigenvalues --- 0.78770 1.25343 1.38396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-6.49974477D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51279 0.09427 0.01289 0.38004 Iteration 1 RMS(Cart)= 0.12714976 RMS(Int)= 0.00479251 Iteration 2 RMS(Cart)= 0.00894414 RMS(Int)= 0.00002865 Iteration 3 RMS(Cart)= 0.00003788 RMS(Int)= 0.00002657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28538 0.00084 -0.00066 0.00124 0.00058 3.28596 R2 3.24412 -0.00041 -0.00078 -0.00066 -0.00145 3.24268 R3 2.56601 -0.00010 0.00125 -0.00004 0.00121 2.56722 R4 2.53455 0.00017 0.00001 0.00086 0.00087 2.53543 R5 2.64825 -0.00160 -0.00098 0.00026 -0.00072 2.64753 R6 1.83759 0.00167 0.00125 -0.00013 0.00113 1.83871 R7 2.54924 -0.00076 -0.00127 0.00032 -0.00094 2.54829 R8 2.54941 -0.00073 -0.00056 -0.00067 -0.00124 2.54818 R9 2.71881 -0.00174 -0.00209 0.00008 -0.00201 2.71680 R10 2.49591 0.00005 0.00064 -0.00034 0.00031 2.49623 R11 2.56714 -0.00029 -0.00005 -0.00037 -0.00042 2.56672 R12 2.48975 -0.00043 -0.00065 0.00046 -0.00020 2.48955 R13 2.46176 -0.00080 0.00015 -0.00081 -0.00065 2.46111 R14 2.59966 -0.00029 0.00058 -0.00014 0.00043 2.60009 R15 2.19707 -0.00006 -0.00016 0.00002 -0.00013 2.19694 R16 2.04367 -0.00031 -0.00067 -0.00108 -0.00176 2.04192 R17 2.04375 -0.00033 -0.00069 -0.00133 -0.00201 2.04174 R18 2.93798 0.00051 -0.00341 0.00529 0.00187 2.93985 R19 2.06400 -0.00050 -0.00108 -0.00141 -0.00249 2.06151 R20 2.06441 -0.00022 -0.00037 -0.00142 -0.00178 2.06263 R21 2.95978 -0.00234 -0.00006 -0.00398 -0.00404 2.95574 R22 2.87706 -0.00147 -0.00466 0.00215 -0.00251 2.87455 R23 2.89995 -0.00108 -0.00376 0.00112 -0.00264 2.89731 R24 2.83909 -0.00039 -0.00188 -0.00001 -0.00188 2.83720 R25 2.06884 -0.00064 -0.00011 -0.00223 -0.00235 2.06650 R26 2.06437 -0.00023 -0.00108 -0.00100 -0.00208 2.06229 R27 2.06769 -0.00055 -0.00100 -0.00164 -0.00264 2.06505 R28 2.06750 -0.00055 -0.00095 -0.00166 -0.00261 2.06489 R29 2.59103 0.00040 0.00119 -0.00079 0.00040 2.59142 R30 2.04361 -0.00046 -0.00132 -0.00110 -0.00242 2.04120 R31 2.77348 -0.00071 -0.00028 -0.00066 -0.00094 2.77254 R32 2.70230 -0.00000 -0.00088 0.00249 0.00161 2.70391 R33 2.64810 0.00077 0.00176 -0.00100 0.00077 2.64886 R34 2.65066 -0.00108 -0.00087 -0.00039 -0.00126 2.64940 R35 2.61826 0.00012 0.00001 -0.00044 -0.00043 2.61782 R36 2.05292 -0.00037 -0.00092 -0.00103 -0.00194 2.05098 R37 2.65007 -0.00031 -0.00017 -0.00020 -0.00037 2.64970 R38 2.05177 -0.00029 -0.00058 -0.00127 -0.00185 2.04993 R39 2.64766 0.00024 -0.00005 0.00006 0.00002 2.64767 R40 2.62056 -0.00016 -0.00015 -0.00061 -0.00076 2.61981 R41 2.05185 -0.00032 -0.00056 -0.00132 -0.00188 2.04997 R42 2.05008 -0.00000 -0.00061 -0.00113 -0.00174 2.04834 R43 2.63625 -0.00037 -0.00085 -0.00015 -0.00100 2.63525 R44 2.63890 -0.00013 -0.00111 0.00012 -0.00100 2.63791 R45 2.62222 0.00024 0.00037 -0.00016 0.00020 2.62242 R46 2.04774 -0.00031 -0.00088 -0.00147 -0.00235 2.04539 R47 2.62358 0.00013 0.00046 -0.00099 -0.00053 2.62306 R48 2.62926 0.00030 0.00015 -0.00013 0.00003 2.62929 R49 2.05116 -0.00052 -0.00102 -0.00159 -0.00261 2.04854 R50 2.62020 -0.00019 -0.00066 -0.00085 -0.00150 2.61870 R51 2.05197 -0.00057 -0.00080 -0.00164 -0.00244 2.04953 A1 1.56245 0.00001 0.00049 -0.00118 -0.00069 1.56176 A2 1.86581 -0.00098 -0.00407 -0.00003 -0.00410 1.86172 A3 1.91381 0.00080 0.00187 0.00028 0.00225 1.91606 A4 2.10329 -0.00079 0.00680 -0.00381 0.00304 2.10634 A5 2.25598 0.00002 -0.00577 0.00425 -0.00142 2.25457 A6 1.78520 -0.00112 -0.00294 -0.00020 -0.00310 1.78210 A7 1.78524 -0.00079 -0.00220 0.00029 -0.00190 1.78334 A8 1.96528 -0.00048 -0.00086 -0.00157 -0.00242 1.96286 A9 2.01250 0.00097 0.00283 -0.00001 0.00282 2.01532 A10 2.12136 -0.00050 -0.00163 -0.00019 -0.00184 2.11951 A11 2.14925 -0.00046 -0.00127 0.00040 -0.00089 2.14835 A12 1.92765 0.00015 0.00056 -0.00041 0.00015 1.92780 A13 2.14415 -0.00023 -0.00194 0.00012 -0.00183 2.14232 A14 2.21107 0.00009 0.00150 0.00049 0.00198 2.21305 A15 1.94706 -0.00213 0.00184 -0.00136 0.00049 1.94755 A16 1.91192 0.00003 -0.01072 0.00228 -0.00846 1.90346 A17 1.85992 0.00101 0.01063 -0.00419 0.00642 1.86634 A18 1.91993 0.00126 0.00270 0.00564 0.00836 1.92829 A19 1.92632 0.00026 -0.00620 -0.00123 -0.00739 1.91893 A20 1.89724 -0.00042 0.00187 -0.00144 0.00040 1.89764 A21 1.92676 0.00073 0.00057 -0.00362 -0.00303 1.92373 A22 1.92664 -0.00003 0.00060 -0.00125 -0.00066 1.92598 A23 1.87257 -0.00131 -0.00188 -0.00355 -0.00539 1.86718 A24 1.91407 -0.00093 -0.00236 -0.00081 -0.00321 1.91086 A25 1.88782 0.00062 0.01067 0.00624 0.01693 1.90475 A26 1.93533 0.00094 -0.00744 0.00307 -0.00439 1.93094 A27 1.93661 -0.00000 0.00009 0.00016 0.00025 1.93686 A28 1.92113 -0.00106 -0.00613 -0.00245 -0.00859 1.91255 A29 1.89229 0.00033 -0.00249 0.00032 -0.00218 1.89011 A30 1.91486 0.00064 0.00089 0.00147 0.00237 1.91723 A31 1.91082 -0.00018 0.00084 0.00055 0.00139 1.91221 A32 1.88730 0.00027 0.00694 -0.00005 0.00690 1.89420 A33 1.91566 -0.00014 0.00135 0.00195 0.00330 1.91896 A34 1.93354 0.00003 -0.00094 0.00067 -0.00026 1.93327 A35 1.92712 -0.00001 -0.00026 0.00028 0.00003 1.92715 A36 1.90127 0.00001 -0.00070 -0.00163 -0.00233 1.89894 A37 1.89181 0.00009 0.00029 -0.00119 -0.00090 1.89091 A38 1.89367 0.00002 0.00026 -0.00018 0.00008 1.89376 A39 1.98029 0.00024 0.00053 0.00134 0.00187 1.98216 A40 2.14222 0.00004 0.00576 -0.00092 0.00482 2.14704 A41 2.16064 -0.00028 -0.00632 -0.00037 -0.00670 2.15394 A42 1.92824 -0.00056 -0.00056 0.00050 -0.00006 1.92818 A43 2.10974 0.00027 -0.00218 0.00143 -0.00074 2.10900 A44 2.24487 0.00030 0.00280 -0.00191 0.00088 2.24575 A45 1.98847 0.00079 0.00040 0.00087 0.00126 1.98974 A46 2.08675 -0.00148 -0.00398 0.00193 -0.00205 2.08469 A47 2.20795 0.00069 0.00358 -0.00283 0.00075 2.20869 A48 2.11405 0.00131 0.00523 -0.00320 0.00203 2.11608 A49 2.09406 -0.00159 -0.00428 0.00248 -0.00180 2.09227 A50 2.07507 0.00029 -0.00095 0.00072 -0.00023 2.07483 A51 2.10852 -0.00010 0.00046 -0.00010 0.00036 2.10888 A52 2.09540 0.00014 0.00250 -0.00174 0.00076 2.09616 A53 2.07907 -0.00003 -0.00292 0.00186 -0.00106 2.07801 A54 2.09211 -0.00033 -0.00026 -0.00013 -0.00039 2.09172 A55 2.10354 0.00027 0.00049 0.00010 0.00058 2.10413 A56 2.08750 0.00006 -0.00022 0.00003 -0.00018 2.08731 A57 2.09461 -0.00040 -0.00013 -0.00060 -0.00072 2.09389 A58 2.09749 0.00023 0.00021 0.00073 0.00094 2.09844 A59 2.09108 0.00017 -0.00009 -0.00014 -0.00022 2.09085 A60 2.09216 0.00014 0.00027 0.00029 0.00056 2.09272 A61 2.08777 -0.00003 0.00003 0.00008 0.00010 2.08787 A62 2.10325 -0.00012 -0.00029 -0.00037 -0.00066 2.10259 A63 2.10742 -0.00017 0.00056 -0.00064 -0.00008 2.10733 A64 2.08019 -0.00020 -0.00105 0.00062 -0.00043 2.07975 A65 2.09555 0.00036 0.00050 0.00003 0.00053 2.09608 A66 2.09810 -0.00116 0.00033 -0.00192 -0.00155 2.09655 A67 2.13761 0.00084 -0.00080 0.00295 0.00219 2.13980 A68 2.04584 0.00033 0.00116 -0.00084 0.00034 2.04618 A69 2.09580 -0.00006 -0.00105 0.00078 -0.00028 2.09552 A70 2.08495 -0.00012 -0.00036 -0.00016 -0.00052 2.08443 A71 2.10235 0.00018 0.00142 -0.00061 0.00082 2.10317 A72 2.07472 -0.00002 -0.00033 0.00015 -0.00018 2.07454 A73 2.07638 0.00018 0.00031 0.00026 0.00056 2.07695 A74 2.13208 -0.00016 0.00003 -0.00041 -0.00038 2.13170 A75 2.06569 0.00002 0.00028 0.00005 0.00034 2.06603 A76 2.09564 -0.00007 -0.00072 -0.00002 -0.00074 2.09490 A77 2.12185 0.00005 0.00042 -0.00002 0.00040 2.12225 A78 2.08238 -0.00000 -0.00070 0.00025 -0.00046 2.08192 A79 2.12210 0.00002 -0.00053 0.00086 0.00034 2.12244 A80 2.07870 -0.00002 0.00123 -0.00111 0.00012 2.07882 A81 2.08706 -0.00019 -0.00180 0.00011 -0.00168 2.08538 A82 2.05151 0.00031 0.00146 -0.00026 0.00121 2.05273 A83 2.14457 -0.00012 0.00028 0.00018 0.00045 2.14502 A84 3.15766 -0.00118 -0.01432 -0.00041 -0.01473 3.14292 A85 3.15372 -0.00058 0.00017 -0.02868 -0.02851 3.12521 D1 -0.00286 0.00004 0.00268 -0.00301 -0.00033 -0.00319 D2 3.13078 0.00021 0.01249 0.00472 0.01719 -3.13521 D3 0.00692 0.00011 -0.00174 0.00401 0.00227 0.00919 D4 -3.10900 0.00007 -0.00431 0.00331 -0.00101 -3.11001 D5 1.13886 0.00012 0.04323 0.00108 0.04429 1.18316 D6 -0.98027 0.00082 0.04543 0.00531 0.05075 -0.92952 D7 -3.09095 0.00050 0.05526 0.00451 0.05978 -3.03117 D8 0.01960 -0.00008 -0.01418 0.01064 -0.00354 0.01605 D9 3.02256 0.00007 0.01034 0.01594 0.02602 3.04857 D10 -0.02777 0.00039 0.01560 -0.00296 0.01261 -0.01516 D11 3.13901 -0.00029 0.00189 -0.01073 -0.00882 3.13018 D12 -3.01500 0.00030 -0.01256 -0.00797 -0.02070 -3.03569 D13 0.15178 -0.00037 -0.02627 -0.01575 -0.04213 0.10965 D14 -1.53790 -0.00011 0.04199 -0.01971 0.02231 -1.51559 D15 2.61524 -0.00031 0.04470 -0.02751 0.01724 2.63247 D16 0.56575 -0.00039 0.04232 -0.02466 0.01764 0.58338 D17 1.43482 0.00011 0.07247 -0.01381 0.05866 1.49348 D18 -0.69523 -0.00008 0.07518 -0.02161 0.05358 -0.64165 D19 -2.74472 -0.00017 0.07280 -0.01876 0.05398 -2.69073 D20 -0.00590 -0.00027 0.00882 -0.01537 -0.00659 -0.01249 D21 3.12204 0.00016 0.00529 0.00022 0.00551 3.12754 D22 -0.01003 0.00051 0.00008 0.01378 0.01391 0.00389 D23 -3.13772 0.00007 0.00368 -0.00209 0.00159 -3.13612 D24 0.02215 -0.00053 -0.00934 -0.00595 -0.01531 0.00684 D25 3.13736 0.00017 0.00504 0.00219 0.00714 -3.13869 D26 -0.00209 -0.00017 -0.00285 0.00112 -0.00172 -0.00381 D27 -3.13562 -0.00035 -0.01267 -0.00670 -0.01939 3.12817 D28 0.00768 0.00027 0.00148 0.00210 0.00358 0.01126 D29 -3.13935 0.00005 -0.00017 -0.00190 -0.00209 -3.14143 D30 0.79868 0.00031 0.13545 0.01537 0.15081 0.94949 D31 2.92525 0.00014 0.13501 0.01091 0.14592 3.07117 D32 -1.24529 0.00112 0.13104 0.01801 0.14908 -1.09621 D33 2.92410 -0.00022 0.12495 0.02123 0.14618 3.07028 D34 -1.23251 -0.00039 0.12451 0.01678 0.14129 -1.09122 D35 0.88014 0.00059 0.12055 0.02388 0.14445 1.02459 D36 -1.26561 0.00024 0.12505 0.02226 0.14728 -1.11833 D37 0.86096 0.00007 0.12461 0.01780 0.14240 1.00336 D38 2.97361 0.00104 0.12065 0.02490 0.14555 3.11917 D39 -1.04003 0.00062 0.04186 -0.02187 0.02000 -1.02003 D40 1.08295 0.00071 0.03894 -0.02156 0.01738 1.10033 D41 -3.13905 0.00063 0.04236 -0.02284 0.01952 -3.11953 D42 3.11651 0.00034 0.04232 -0.01600 0.02631 -3.14036 D43 -1.04369 0.00043 0.03940 -0.01569 0.02369 -1.02000 D44 1.01749 0.00034 0.04282 -0.01697 0.02584 1.04333 D45 1.03279 -0.00043 0.03526 -0.02514 0.01013 1.04293 D46 -3.12741 -0.00034 0.03233 -0.02483 0.00751 -3.11990 D47 -1.06622 -0.00043 0.03576 -0.02611 0.00966 -1.05657 D48 -0.09176 0.00020 0.04861 0.01087 0.05948 -0.03227 D49 3.11308 0.00007 0.02911 0.00724 0.03634 -3.13377 D50 1.98684 0.00068 0.05406 0.00800 0.06204 2.04889 D51 -1.09151 0.00055 0.03456 0.00438 0.03890 -1.05261 D52 -2.19694 0.00050 0.05333 0.01282 0.06618 -2.13076 D53 1.00789 0.00037 0.03383 0.00919 0.04304 1.05093 D54 1.00696 -0.00041 -0.00188 -0.00233 -0.00422 1.00274 D55 3.10728 -0.00046 -0.00248 -0.00267 -0.00514 3.10214 D56 -1.07759 -0.00043 -0.00293 -0.00227 -0.00520 -1.08278 D57 -1.11969 0.00050 0.00516 -0.00034 0.00482 -1.11487 D58 0.98063 0.00045 0.00457 -0.00068 0.00389 0.98452 D59 3.07895 0.00048 0.00411 -0.00027 0.00384 3.08279 D60 3.09494 -0.00011 -0.00438 -0.00149 -0.00588 3.08906 D61 -1.08793 -0.00016 -0.00497 -0.00183 -0.00680 -1.09473 D62 1.01039 -0.00013 -0.00543 -0.00143 -0.00686 1.00354 D63 2.37625 0.00012 -0.05704 0.00686 -0.05018 2.32607 D64 -0.77413 0.00031 -0.04628 0.01539 -0.03089 -0.80502 D65 -1.77106 -0.00016 -0.06034 0.00641 -0.05392 -1.82498 D66 1.36175 0.00004 -0.04958 0.01495 -0.03463 1.32712 D67 0.31198 0.00016 -0.05460 0.00790 -0.04670 0.26528 D68 -2.83839 0.00036 -0.04384 0.01643 -0.02741 -2.86580 D69 -0.00966 -0.00023 0.00056 -0.00432 -0.00376 -0.01342 D70 3.13782 0.00001 0.00240 -0.00001 0.00239 3.14021 D71 3.10374 -0.00020 0.00330 -0.00348 -0.00019 3.10355 D72 -0.03197 0.00005 0.00514 0.00083 0.00597 -0.02601 D73 2.86194 0.00006 0.06985 -0.01565 0.05420 2.91614 D74 -0.28274 0.00018 0.07160 -0.01440 0.05720 -0.22554 D75 -0.28584 -0.00019 0.06794 -0.02018 0.04776 -0.23808 D76 2.85267 -0.00008 0.06969 -0.01894 0.05076 2.90343 D77 3.13065 -0.00000 0.00122 -0.00010 0.00111 3.13177 D78 -0.03284 -0.00004 0.00440 0.00051 0.00490 -0.02794 D79 -0.00789 -0.00011 -0.00052 -0.00134 -0.00186 -0.00975 D80 3.11180 -0.00015 0.00266 -0.00072 0.00193 3.11374 D81 -3.13421 0.00000 -0.00035 -0.00045 -0.00081 -3.13502 D82 -0.00144 0.00007 0.00065 0.00054 0.00118 -0.00025 D83 0.00437 0.00012 0.00136 0.00076 0.00212 0.00649 D84 3.13714 0.00018 0.00237 0.00175 0.00412 3.14126 D85 0.00549 0.00003 -0.00099 0.00123 0.00024 0.00573 D86 3.13764 -0.00000 0.00051 0.00093 0.00143 3.13907 D87 -3.11440 0.00006 -0.00419 0.00067 -0.00353 -3.11794 D88 0.01774 0.00003 -0.00269 0.00036 -0.00234 0.01540 D89 3.14030 0.00001 0.00250 -0.00122 0.00128 3.14158 D90 0.00049 0.00006 0.00169 -0.00054 0.00115 0.00164 D91 0.00807 0.00004 0.00101 -0.00091 0.00009 0.00816 D92 -3.13174 0.00008 0.00020 -0.00024 -0.00004 -3.13178 D93 3.13942 -0.00000 -0.00167 0.00065 -0.00102 3.13840 D94 0.00166 -0.00005 -0.00376 0.00112 -0.00264 -0.00098 D95 -0.00396 -0.00005 -0.00086 -0.00003 -0.00089 -0.00484 D96 3.14147 -0.00010 -0.00294 0.00044 -0.00250 3.13896 D97 0.00149 -0.00004 -0.00068 -0.00009 -0.00076 0.00073 D98 -3.13120 -0.00010 -0.00169 -0.00109 -0.00278 -3.13398 D99 3.13922 0.00001 0.00143 -0.00056 0.00087 3.14008 D100 0.00652 -0.00005 0.00042 -0.00156 -0.00115 0.00538 D101 -3.08563 -0.00023 -0.02000 0.00004 -0.01991 -3.10555 D102 0.04165 -0.00010 -0.01893 0.00107 -0.01782 0.02384 D103 -0.00403 -0.00009 -0.00152 0.00362 0.00209 -0.00195 D104 3.12325 0.00005 -0.00046 0.00465 0.00418 3.12743 D105 -0.04466 0.00026 0.02319 -0.00256 0.02065 -0.02401 D106 3.08584 0.00008 0.01893 0.00003 0.01899 3.10482 D107 -3.12480 0.00019 0.00425 -0.00605 -0.00179 -3.12659 D108 0.00570 0.00001 -0.00001 -0.00346 -0.00346 0.00224 D109 3.14124 0.00005 0.00171 -0.00177 -0.00006 3.14117 D110 0.00078 0.00010 0.00105 -0.00134 -0.00029 0.00050 D111 0.01410 -0.00009 0.00064 -0.00282 -0.00217 0.01193 D112 -3.12636 -0.00004 -0.00001 -0.00239 -0.00239 -3.12875 D113 -3.13935 0.00003 0.00034 -0.00088 -0.00054 -3.13989 D114 0.00043 -0.00001 -0.00366 0.00209 -0.00157 -0.00114 D115 0.00110 -0.00002 0.00100 -0.00131 -0.00032 0.00079 D116 3.14088 -0.00006 -0.00300 0.00166 -0.00135 3.13954 D117 0.00041 -0.00006 -0.00249 0.00154 -0.00095 -0.00054 D118 3.14009 -0.00006 -0.00285 0.00255 -0.00030 3.13979 D119 -3.13934 -0.00002 0.00158 -0.00148 0.00009 -3.13925 D120 0.00033 -0.00001 0.00122 -0.00047 0.00075 0.00108 D121 3.12677 -0.00011 -0.00216 0.00342 0.00128 3.12805 D122 -0.00393 0.00007 0.00205 0.00088 0.00293 -0.00100 D123 -0.01295 -0.00012 -0.00180 0.00243 0.00064 -0.01231 D124 3.13953 0.00007 0.00241 -0.00011 0.00229 -3.14137 Item Value Threshold Converged? Maximum Force 0.002341 0.000002 NO RMS Force 0.000519 0.000001 NO Maximum Displacement 0.720816 0.000006 NO RMS Displacement 0.129178 0.000004 NO Predicted change in Energy=-3.423168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987197 7.996907 6.700724 2 9 0 -2.007172 10.828660 2.844109 3 9 0 2.428126 9.471100 0.023370 4 8 0 1.050101 8.376654 4.469179 5 7 0 1.087856 11.146895 5.096024 6 7 0 2.135689 10.824587 5.881269 7 7 0 2.694130 12.485425 4.445099 8 7 0 -0.523520 7.355760 6.477018 9 7 0 3.794117 4.255275 11.942328 10 6 0 3.066857 11.660179 5.457465 11 6 0 1.442523 12.128070 4.241748 12 6 0 -0.130303 10.385202 5.149003 13 6 0 -0.079910 9.157912 4.194319 14 6 0 -1.382647 8.309501 4.366093 15 6 0 -1.367895 7.087620 3.440102 16 6 0 -1.508960 7.865052 5.794612 17 6 0 -2.195345 7.315413 8.061983 18 6 0 -0.884041 7.042890 7.767470 19 6 0 2.999460 4.739243 11.245288 20 6 0 0.111578 6.458545 8.672929 21 6 0 -0.122245 6.372143 10.052304 22 6 0 0.818958 5.808215 10.897975 23 6 0 2.025427 5.322222 10.374242 24 6 0 2.273197 5.411529 8.998131 25 6 0 1.323112 5.974212 8.159878 26 6 0 0.056158 9.646926 2.760360 27 6 0 1.187206 9.319012 2.013448 28 6 0 1.330068 9.801256 0.720075 29 6 0 0.374894 10.614104 0.125403 30 6 0 -0.757711 10.950055 0.860404 31 6 0 -0.895952 10.466400 2.151636 32 1 0 4.053481 11.675016 5.897820 33 1 0 0.762922 12.539205 3.509310 34 1 0 0.910685 7.983834 5.348381 35 1 0 -2.239744 8.943354 4.122268 36 1 0 -2.731890 7.135694 8.982067 37 1 0 -1.042137 6.764373 10.474078 38 1 0 0.634413 5.745716 11.965107 39 1 0 3.208563 5.036885 8.596235 40 1 0 1.508566 6.038455 7.093862 41 1 0 1.954367 8.696474 2.455541 42 1 0 0.522307 10.973247 -0.886739 43 1 0 -1.535913 11.582952 0.447939 44 1 0 -0.968110 11.034797 4.891754 45 1 0 -0.250873 10.049745 6.180651 46 1 0 -0.485541 6.478011 3.642095 47 1 0 -2.260717 6.475958 3.591414 48 1 0 -1.336297 7.402329 2.394186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883928 0.000000 3 F 8.722731 5.428757 0.000000 4 O 4.628582 4.242652 4.781421 0.000000 5 N 5.394770 3.840780 5.507851 2.840527 0.000000 6 N 5.908574 5.136891 6.019338 3.027354 1.348498 7 N 7.583674 5.235482 5.358041 4.425541 2.189859 8 N 2.555546 5.240255 7.405163 2.747712 4.344695 9 N 9.352028 12.634948 13.081755 8.964560 10.084154 10 C 7.184485 5.767740 5.893168 3.978134 2.076185 11 C 6.537239 3.942367 5.081891 3.778735 1.348437 12 C 4.034060 3.005300 5.801143 2.426887 1.437669 13 C 4.010277 2.885966 4.877002 1.401012 2.476449 14 C 2.850052 3.008759 5.893263 2.435857 3.832361 15 C 3.752412 3.841778 5.636028 2.926997 5.024987 16 C 1.738853 4.211490 7.168491 2.926995 4.242873 17 C 1.715951 6.293212 9.520650 4.956550 5.852912 18 C 2.543887 6.311335 8.765713 4.049512 5.279001 19 C 8.191794 11.520727 12.192142 7.933877 9.084364 20 C 3.982280 7.586972 9.447579 4.715027 5.977290 21 C 4.699032 8.681680 10.802196 6.046796 6.987655 22 C 6.074051 9.902355 11.587199 6.926740 7.889008 23 C 6.765728 10.162953 11.158670 6.719419 7.916151 24 C 6.295554 9.248721 9.851418 5.549715 7.037464 25 C 4.979878 7.931825 8.924799 4.412202 6.016577 26 C 5.245097 2.379251 3.626053 2.349804 2.961356 27 C 6.414371 3.629474 2.350197 2.633904 3.585150 28 C 7.593591 4.087083 1.341690 4.020405 4.584576 29 C 7.835064 3.620999 2.352154 4.932593 5.049678 30 C 6.913829 2.347547 3.610747 4.786840 4.624428 31 C 5.582643 1.358515 4.070581 3.677657 3.614967 32 H 7.984003 6.839078 6.481372 4.684069 3.117166 33 H 6.699328 3.322933 4.933351 4.281431 2.135830 34 H 4.125832 4.783127 5.733265 0.973006 3.178054 35 H 2.846557 2.289575 6.234460 3.356274 4.108127 36 H 2.451814 7.199843 10.598969 6.017440 6.766204 37 H 4.420475 8.698629 11.339594 6.560161 7.257192 38 H 6.774780 10.770649 12.637285 7.955097 8.750009 39 H 7.123351 9.686873 9.683252 5.731109 7.353985 40 H 4.919550 7.305263 7.913311 3.544901 5.501319 41 H 6.552101 4.515638 2.596141 2.230409 3.705071 42 H 8.873828 4.509811 2.591697 5.975511 6.011942 43 H 7.352773 2.555909 4.511517 5.756578 5.355278 44 H 4.071592 2.305426 6.138463 3.364145 2.069128 45 H 3.460071 3.850169 6.739731 2.724133 2.042633 46 H 4.233266 4.677637 5.526591 2.578199 5.136921 47 H 3.536788 4.423659 6.609619 3.917222 5.940912 48 H 4.650298 3.520262 4.906267 3.309048 5.215191 6 7 8 9 10 6 N 0.000000 7 N 2.265574 0.000000 8 N 4.411243 6.387130 0.000000 9 N 9.090802 11.187215 7.623950 0.000000 10 C 1.320946 1.358249 5.697220 9.869902 0.000000 11 C 2.206259 1.317412 5.624651 11.260987 2.082150 12 C 2.421568 3.589406 3.331030 9.956221 3.455799 13 C 3.245379 4.339416 2.941981 9.953671 4.214145 14 C 4.582587 5.836497 2.470571 10.031698 5.675934 15 C 5.674444 6.829814 3.163498 10.341972 6.681696 16 C 4.695724 6.390227 1.302362 8.885242 5.954390 17 C 5.985622 7.982346 2.304071 7.764997 7.304196 18 C 5.194011 7.311815 1.375910 6.861880 6.501159 19 C 8.157831 10.312086 6.480274 1.162571 9.022349 20 C 5.563517 7.801757 2.455682 5.394855 6.791899 21 C 6.505387 8.760419 3.729772 4.836446 7.697158 22 C 7.215615 9.473173 4.872577 3.514807 8.300463 23 C 7.104575 9.322735 5.081414 2.593363 8.088818 24 C 6.247794 8.423022 4.237650 3.509760 7.225776 25 C 5.420192 7.620707 2.854951 4.833998 6.532527 26 C 3.930828 4.225437 4.404431 11.284980 4.515736 27 C 4.257513 4.267309 5.167629 11.446400 4.568961 28 C 5.322983 4.789700 6.523697 12.758072 5.377257 29 C 6.022848 5.247902 7.194926 13.847942 6.063977 30 C 5.796257 5.207937 6.672342 13.724003 6.022007 31 C 4.819679 4.714353 5.340759 12.507296 5.296930 32 H 2.097959 2.148254 6.319841 9.573709 1.080537 33 H 3.232738 2.146661 6.109855 12.203583 3.142627 34 H 3.139185 4.925537 1.930088 8.105335 4.263389 35 H 5.077158 6.082236 3.318241 10.933385 6.109329 36 H 6.849540 8.868224 3.346730 7.723259 8.155933 37 H 6.904912 9.112558 4.073720 5.642755 8.125218 38 H 8.066092 10.306146 5.835424 3.493661 9.123983 39 H 6.482253 8.542677 4.878187 3.485702 7.330757 40 H 4.977019 7.070002 2.499033 5.648991 6.058865 41 H 4.036998 4.343011 4.910164 10.635227 4.362651 42 H 6.959241 5.952478 8.270724 14.846577 6.869900 43 H 6.601277 5.889398 7.432622 14.636429 6.803440 44 H 3.264491 3.964319 4.030637 10.878940 4.122147 45 H 2.526992 4.197347 2.723917 9.117826 3.758168 46 H 5.547745 6.844278 2.967940 9.599473 6.539875 47 H 6.594118 7.835367 3.481180 10.551313 7.664290 48 H 5.993854 6.803562 4.163207 11.286811 6.848411 11 12 13 14 15 11 C 0.000000 12 C 2.516840 0.000000 13 C 3.337947 1.555700 0.000000 14 C 4.751686 2.547519 1.564108 0.000000 15 C 5.826424 3.914846 2.552226 1.533189 0.000000 16 C 5.412575 2.944259 2.504917 1.501384 2.483548 17 C 7.140725 4.708870 4.777938 3.912581 4.700888 18 C 6.610799 4.312254 4.229344 3.663642 4.354564 19 C 10.298951 8.879017 8.872615 8.903534 9.247139 20 C 7.317807 5.281591 5.232705 4.920120 5.474217 21 C 8.327170 6.336172 6.486778 6.137994 6.766444 22 C 9.199715 7.409493 7.547678 7.332733 7.876488 23 C 9.179697 7.588417 7.572081 7.525733 7.919190 24 C 8.271948 6.732757 6.530628 6.574132 6.852628 25 C 7.296299 5.534855 5.275422 5.212246 5.545943 26 C 3.205088 2.507077 1.521147 2.537173 3.006663 27 C 3.594623 3.564309 2.527397 3.627423 3.680080 28 C 4.222426 4.699902 3.804248 4.783054 4.694824 29 C 4.514002 5.054125 4.345505 5.136497 5.143989 30 C 4.202646 4.370902 3.845281 4.433163 4.684610 31 C 3.549391 3.094677 2.559418 3.129362 3.646783 32 H 3.124890 4.441666 5.130560 6.574525 7.515045 33 H 1.080442 2.850645 3.551443 4.819538 5.853627 34 H 4.322289 2.624877 1.921353 2.516013 3.104296 35 H 4.869885 2.753698 2.171661 1.093543 2.160838 36 H 8.051097 5.658616 5.834800 4.950302 5.707553 37 H 8.589804 6.503712 6.788982 6.309584 7.048931 38 H 10.051755 8.280634 8.516953 8.269615 8.859213 39 H 8.506784 7.185815 6.868318 7.048640 7.192718 40 H 6.724755 5.036127 4.545505 4.577934 4.767046 41 H 3.902354 3.801630 2.715614 3.864664 3.820366 42 H 5.336833 6.099335 5.429112 6.190044 6.114942 43 H 4.853990 5.050777 4.694265 5.107926 5.402710 44 H 2.725602 1.090904 2.190437 2.806314 4.224609 45 H 3.308530 1.091497 2.184058 2.757169 4.187186 46 H 6.000015 4.202750 2.766109 2.164100 1.091317 47 H 6.788467 4.716666 3.508888 2.175549 1.092775 48 H 5.785149 4.235679 2.810883 2.171066 1.092695 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.226801 1.371323 0.000000 19 C 7.733459 6.614837 5.699437 0.000000 20 C 3.590142 2.535621 1.467165 4.232362 0.000000 21 C 4.720138 3.024712 2.500141 3.719490 1.401718 22 C 5.974454 4.404602 3.771563 2.453144 2.423663 23 C 6.319090 5.209057 4.268603 1.430847 2.801520 24 C 5.530554 4.946617 3.760853 2.455430 2.423757 25 C 4.146130 3.766689 2.483461 3.722236 1.402004 26 C 3.851149 6.213890 5.721549 10.234372 6.717687 27 C 4.866262 7.213934 6.525301 10.463527 7.327205 28 C 6.128612 8.515373 7.885216 11.797921 8.712424 29 C 6.576178 8.970886 8.528755 12.847340 9.507797 30 C 5.867540 8.193910 7.936590 12.670293 9.053446 31 C 4.518192 6.822708 6.577093 11.431056 7.720446 32 H 6.742940 7.920706 7.023625 8.821073 7.102916 33 H 5.677303 7.534334 7.145201 11.211015 8.003852 34 H 2.463313 4.178259 3.155694 7.047258 3.744022 35 H 2.119791 4.263041 4.328648 9.790874 5.693111 36 H 3.491045 1.080154 2.213234 6.611619 2.939286 37 H 4.829785 2.729787 2.725490 4.585893 2.160724 38 H 6.867361 5.070094 4.648497 2.669190 3.408800 39 H 6.172734 5.888917 4.632528 2.673910 3.408565 40 H 3.758985 4.035696 2.680896 4.598375 2.149769 41 H 4.882140 7.110530 6.245597 9.695955 6.860038 42 H 7.643780 10.042162 9.608374 13.863086 10.580099 43 H 6.512328 8.753309 8.637860 13.564243 9.829763 44 H 3.339904 5.038877 4.920582 9.784835 6.033664 45 H 2.550430 3.846681 3.458334 8.025998 4.386290 46 H 2.757643 4.812492 4.182894 8.542662 5.066184 47 H 2.710867 4.549170 4.433519 9.448144 5.608020 48 H 3.436105 5.733188 5.404250 10.209447 6.512272 21 22 23 24 25 21 C 0.000000 22 C 1.385293 0.000000 23 C 2.412151 1.402161 0.000000 24 C 2.787867 2.425197 1.401088 0.000000 25 C 2.414266 2.789068 2.412830 1.386341 0.000000 26 C 7.995529 9.029858 8.975093 7.858985 6.651977 27 C 8.661519 9.560132 9.304828 8.076731 6.998911 28 C 10.047812 10.945102 10.665281 9.417293 8.366420 29 C 10.806699 11.804324 11.651909 10.459237 9.326334 30 C 10.288447 11.387592 11.398750 10.299722 9.075856 31 C 8.932084 10.056741 10.129574 9.081284 7.823233 32 H 7.925711 8.359608 8.031772 7.211977 6.713494 33 H 9.034764 9.995086 10.040222 9.122053 8.064784 34 H 5.078522 5.961520 5.795352 4.668390 3.480401 35 H 6.801490 8.068145 8.389963 7.524259 6.149150 36 H 2.922100 4.247520 5.278153 5.293760 4.297450 37 H 1.085330 2.134854 3.391124 3.872990 3.402099 38 H 2.150292 1.084774 2.155254 3.405913 3.873795 39 H 3.872639 3.406343 2.154654 1.084798 2.150329 40 H 3.394595 3.872964 3.397210 2.145679 1.083934 41 H 8.211312 8.994770 8.607930 7.327892 6.352059 42 H 11.884792 12.870317 12.688702 11.476453 10.366915 43 H 11.017932 12.169481 12.264232 11.211671 9.955199 44 H 7.006220 8.159992 8.464778 7.680466 6.445142 45 H 5.341442 6.433371 6.716936 5.985163 4.796326 46 H 6.421368 7.402576 7.277542 6.118426 4.892382 47 H 6.806390 7.957142 8.106103 7.135964 5.828074 48 H 7.821892 8.916320 8.905579 7.784846 6.508086 26 27 28 29 30 26 C 0.000000 27 C 1.394516 0.000000 28 C 2.410275 1.387726 0.000000 29 C 2.824893 2.429368 1.388061 0.000000 30 C 2.443432 2.787923 2.387102 1.391360 0.000000 31 C 1.395920 2.382255 2.728909 2.396348 1.385754 32 H 5.471325 5.371651 6.143044 6.926639 7.003478 33 H 3.070134 3.575929 3.949412 3.912468 3.443026 34 H 3.192796 3.602907 4.990002 5.872384 5.632402 35 H 2.760611 4.041315 5.005444 5.059908 4.106462 36 H 7.265613 8.287813 9.584635 10.009592 9.187391 37 H 8.307636 9.114736 10.487640 11.132092 10.489212 38 H 10.014050 10.588179 11.974226 12.804184 12.342512 39 H 8.077597 8.108982 9.394779 10.530434 10.513801 40 H 5.823211 6.056065 7.403762 8.413155 8.253231 41 H 2.144638 1.082375 2.149915 3.406109 3.870201 42 H 3.908677 3.404361 2.146601 1.084042 2.165985 43 H 3.410304 3.871901 3.385609 2.166536 1.084566 44 H 2.741925 3.984213 4.919975 4.969783 4.037726 45 H 3.457589 4.468514 5.690255 6.113600 5.419637 46 H 3.333604 3.677208 4.783158 5.496793 5.273620 47 H 4.014175 4.739315 5.674146 6.006990 5.452980 48 H 2.666689 3.191661 3.958156 4.288478 3.908147 31 32 33 34 35 31 C 0.000000 32 H 6.323886 0.000000 33 H 2.981890 4.156871 0.000000 34 H 4.432409 4.878922 4.914817 0.000000 35 H 2.829989 7.086554 4.724602 3.514148 0.000000 36 H 7.817868 8.726929 8.447645 5.214534 5.208406 37 H 9.109853 8.427449 9.225775 5.619018 6.821123 38 H 10.996867 9.146508 10.847512 6.990462 8.944037 39 H 9.373342 7.215270 9.388439 4.951092 8.059835 40 H 7.057903 6.299042 7.460881 2.681168 5.596306 41 H 3.368874 5.012711 4.158912 3.156842 4.519900 42 H 3.391176 7.680619 4.672833 6.925616 6.069559 43 H 2.135140 7.807112 3.946018 6.553917 4.578597 44 H 2.799380 5.161243 2.677848 3.612030 2.565793 45 H 4.101547 4.609660 3.789625 2.511947 3.068656 46 H 4.277517 7.259468 6.189860 2.669899 3.063611 47 H 4.456363 8.498165 6.775847 3.926629 2.523943 48 H 3.105038 7.718874 5.660188 3.756906 2.485407 36 37 38 39 40 36 H 0.000000 37 H 2.284566 0.000000 38 H 4.707713 2.464072 0.000000 39 H 6.312119 4.957717 4.298603 0.000000 40 H 4.769771 4.296383 4.957709 2.479972 0.000000 41 H 8.184900 8.775477 10.043959 7.257667 5.364496 42 H 11.077452 12.215985 13.874783 11.505789 9.434769 43 H 9.697412 11.134899 13.093082 11.478492 9.174889 44 H 5.919847 7.028823 8.976346 8.194067 5.995552 45 H 4.742897 5.463816 7.264182 6.552215 4.474375 46 H 5.830431 6.860597 8.429892 6.345609 4.010531 47 H 5.451275 6.995655 8.890094 7.551966 5.163918 48 H 6.739359 8.110375 9.911135 8.044656 5.660420 41 42 43 44 45 41 H 0.000000 42 H 4.290143 0.000000 43 H 4.954218 2.527721 0.000000 44 H 4.465844 5.967924 4.513354 0.000000 45 H 4.535512 7.169286 6.071741 1.773700 0.000000 46 H 3.504660 6.460128 6.112801 4.749613 4.388236 47 H 4.897738 6.929985 6.040543 4.913729 4.849286 48 H 3.536530 5.193297 4.615770 4.423600 4.745975 46 47 48 46 H 0.000000 47 H 1.775901 0.000000 48 H 1.770714 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344479 0.0735072 0.0659861 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0638170784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0094751070 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.114169 0.001570 0.013875 Rot= 0.999995 0.000558 -0.000812 0.003090 Ang= 0.37 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24234124 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000135653 -0.000214595 -0.000210219 2 9 -0.000022548 -0.000497402 0.000144841 3 9 -0.000173480 0.000007259 0.000116819 4 8 0.000504520 0.001172579 -0.001688559 5 7 0.000278735 -0.000691234 -0.000604157 6 7 -0.000501118 0.000655439 0.000783998 7 7 -0.000093446 0.000649284 0.000430819 8 7 -0.000386765 -0.000287956 0.000639214 9 7 -0.000143836 0.000281425 0.000432946 10 6 -0.000091583 -0.000606301 -0.000922301 11 6 0.000570725 -0.000479204 0.000372299 12 6 0.000051543 -0.000168053 -0.000596915 13 6 0.000347629 0.000163529 0.000364905 14 6 0.000282161 -0.000143944 -0.000363045 15 6 -0.000226932 0.000371702 0.000168284 16 6 0.000116348 0.000467012 -0.000334707 17 6 -0.000171202 0.000150888 -0.000130347 18 6 0.000190235 -0.000324194 0.000029882 19 6 -0.000036097 -0.000310090 -0.001291588 20 6 0.000109186 0.000013084 -0.000239743 21 6 0.000179075 -0.000108003 0.000183112 22 6 0.000197908 -0.000102510 -0.000140514 23 6 -0.000046776 0.000137028 0.000703972 24 6 0.000070540 -0.000084451 0.000330311 25 6 -0.000505620 0.000141864 0.000173615 26 6 0.000107631 -0.000035109 0.000469224 27 6 -0.000183999 0.000065338 0.000013532 28 6 0.000102490 -0.000060698 0.000006622 29 6 -0.000010377 -0.000021904 0.000075760 30 6 0.000084147 0.000025374 -0.000040256 31 6 -0.000413534 -0.000094526 0.000542439 32 1 0.000379505 0.000054740 0.000156280 33 1 -0.000123269 0.000158648 -0.000360886 34 1 -0.000355197 -0.000548815 0.001211409 35 1 -0.000308327 0.000314738 -0.000380500 36 1 -0.000201416 -0.000137196 0.000291351 37 1 -0.000153456 0.000199510 0.000244736 38 1 -0.000039006 0.000000963 0.000385574 39 1 0.000334582 -0.000121592 -0.000113300 40 1 0.000047508 0.000059226 -0.000500012 41 1 0.000316840 -0.000155633 0.000226352 42 1 0.000043873 0.000182120 -0.000401197 43 1 -0.000214998 0.000214089 -0.000168504 44 1 -0.000309550 0.000131883 -0.000222501 45 1 0.000198180 -0.000337494 0.000093561 46 1 0.000456137 -0.000059091 0.000266403 47 1 -0.000364592 -0.000206770 0.000101904 48 1 -0.000028028 0.000179042 -0.000250916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688559 RMS 0.000379392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001437525 RMS 0.000325982 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 9 10 11 12 DE= -1.65D-04 DEPred=-3.42D-04 R= 4.83D-01 Trust test= 4.83D-01 RLast= 5.10D-01 DXMaxT set to 7.10D-01 ITU= 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00184 0.00397 0.00442 0.00660 0.00804 Eigenvalues --- 0.00901 0.01088 0.01216 0.01302 0.01626 Eigenvalues --- 0.01678 0.01727 0.01784 0.01810 0.02041 Eigenvalues --- 0.02064 0.02120 0.02150 0.02155 0.02169 Eigenvalues --- 0.02179 0.02184 0.02198 0.02213 0.02221 Eigenvalues --- 0.02222 0.02264 0.02271 0.02314 0.02329 Eigenvalues --- 0.02356 0.02381 0.02420 0.02491 0.02629 Eigenvalues --- 0.02741 0.03350 0.04345 0.04744 0.05117 Eigenvalues --- 0.05410 0.05599 0.05702 0.05771 0.06095 Eigenvalues --- 0.06760 0.07396 0.09088 0.09443 0.12546 Eigenvalues --- 0.15798 0.15914 0.15972 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16008 0.16031 0.16303 0.16712 Eigenvalues --- 0.17726 0.19194 0.21146 0.21860 0.22011 Eigenvalues --- 0.22413 0.22972 0.23226 0.23455 0.23757 Eigenvalues --- 0.23990 0.24192 0.24318 0.24585 0.24959 Eigenvalues --- 0.24993 0.24999 0.25153 0.25274 0.25603 Eigenvalues --- 0.26854 0.27748 0.28078 0.29192 0.29699 Eigenvalues --- 0.31661 0.31906 0.34229 0.34893 0.35761 Eigenvalues --- 0.37424 0.38589 0.39320 0.42022 0.42489 Eigenvalues --- 0.42716 0.43498 0.44711 0.45837 0.45904 Eigenvalues --- 0.46406 0.46673 0.46852 0.47295 0.47399 Eigenvalues --- 0.47727 0.47965 0.48578 0.49355 0.49796 Eigenvalues --- 0.49898 0.50511 0.50630 0.51631 0.52390 Eigenvalues --- 0.52732 0.54614 0.54894 0.58028 0.59570 Eigenvalues --- 0.60987 0.61993 0.62299 0.63093 0.63729 Eigenvalues --- 0.64986 0.66283 0.67789 0.68884 0.75053 Eigenvalues --- 0.78767 1.24964 1.38393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-2.46025827D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81157 0.35354 -0.03844 -0.20584 0.07917 Iteration 1 RMS(Cart)= 0.06096898 RMS(Int)= 0.00096377 Iteration 2 RMS(Cart)= 0.00161868 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28596 0.00002 0.00010 0.00049 0.00059 3.28654 R2 3.24268 0.00020 0.00019 0.00037 0.00055 3.24323 R3 2.56722 -0.00004 -0.00049 -0.00013 -0.00062 2.56660 R4 2.53543 -0.00020 0.00003 -0.00029 -0.00026 2.53517 R5 2.64753 -0.00032 0.00101 -0.00186 -0.00085 2.64668 R6 1.83871 0.00137 -0.00104 0.00149 0.00045 1.83916 R7 2.54829 -0.00004 0.00072 -0.00060 0.00011 2.54840 R8 2.54818 0.00010 0.00028 -0.00019 0.00008 2.54826 R9 2.71680 0.00023 0.00119 -0.00101 0.00019 2.71699 R10 2.49623 0.00014 -0.00035 0.00032 -0.00002 2.49621 R11 2.56672 -0.00011 0.00005 -0.00017 -0.00011 2.56661 R12 2.48955 0.00004 0.00034 -0.00022 0.00012 2.48966 R13 2.46111 0.00021 0.00013 -0.00029 -0.00016 2.46094 R14 2.60009 0.00010 -0.00007 -0.00023 -0.00031 2.59979 R15 2.19694 0.00004 -0.00001 0.00014 0.00013 2.19707 R16 2.04192 0.00041 -0.00025 0.00114 0.00089 2.04280 R17 2.04174 0.00038 -0.00024 0.00116 0.00092 2.04266 R18 2.93985 -0.00105 0.00090 -0.00150 -0.00059 2.93925 R19 2.06151 0.00037 0.00008 0.00095 0.00104 2.06255 R20 2.06263 0.00017 -0.00025 0.00084 0.00059 2.06322 R21 2.95574 0.00029 0.00104 -0.00215 -0.00111 2.95463 R22 2.87455 -0.00108 0.00238 -0.00310 -0.00072 2.87383 R23 2.89731 -0.00040 0.00195 -0.00187 0.00008 2.89739 R24 2.83720 0.00053 0.00098 -0.00014 0.00085 2.83805 R25 2.06650 0.00051 -0.00045 0.00111 0.00066 2.06715 R26 2.06229 0.00045 -0.00013 0.00126 0.00113 2.06342 R27 2.06505 0.00043 -0.00011 0.00114 0.00104 2.06608 R28 2.06489 0.00029 -0.00009 0.00100 0.00092 2.06581 R29 2.59142 0.00022 -0.00076 0.00088 0.00012 2.59155 R30 2.04120 0.00037 -0.00002 0.00112 0.00110 2.04229 R31 2.77254 0.00007 0.00020 -0.00024 -0.00004 2.77250 R32 2.70391 -0.00063 0.00075 -0.00153 -0.00078 2.70313 R33 2.64886 0.00058 -0.00108 0.00146 0.00038 2.64924 R34 2.64940 -0.00018 0.00063 -0.00089 -0.00026 2.64915 R35 2.61782 0.00024 -0.00018 0.00060 0.00042 2.61825 R36 2.05098 0.00030 -0.00009 0.00094 0.00086 2.05183 R37 2.64970 -0.00000 0.00012 -0.00016 -0.00004 2.64966 R38 2.04993 0.00039 -0.00027 0.00112 0.00085 2.05077 R39 2.64767 -0.00006 -0.00001 0.00003 0.00003 2.64770 R40 2.61981 0.00026 -0.00011 0.00050 0.00038 2.62019 R41 2.04997 0.00037 -0.00027 0.00110 0.00083 2.05080 R42 2.04834 0.00050 -0.00031 0.00132 0.00101 2.04935 R43 2.63525 -0.00019 0.00042 -0.00040 0.00003 2.63528 R44 2.63791 -0.00022 0.00024 0.00014 0.00038 2.63829 R45 2.62242 0.00017 -0.00025 0.00040 0.00015 2.62257 R46 2.04539 0.00041 -0.00023 0.00129 0.00106 2.04645 R47 2.62306 0.00040 -0.00033 0.00072 0.00039 2.62344 R48 2.62929 0.00025 -0.00021 0.00057 0.00035 2.62964 R49 2.04854 0.00044 -0.00012 0.00120 0.00107 2.04962 R50 2.61870 0.00031 0.00010 0.00056 0.00067 2.61936 R51 2.04953 0.00034 -0.00019 0.00112 0.00093 2.05046 A1 1.56176 0.00044 -0.00027 0.00088 0.00060 1.56237 A2 1.86172 -0.00026 0.00292 -0.00403 -0.00111 1.86061 A3 1.91606 -0.00020 -0.00094 0.00030 -0.00061 1.91545 A4 2.10634 -0.00031 -0.00246 -0.00090 -0.00329 2.10305 A5 2.25457 0.00053 0.00212 0.00075 0.00294 2.25750 A6 1.78210 0.00008 0.00151 -0.00097 0.00052 1.78262 A7 1.78334 -0.00013 0.00120 -0.00121 -0.00000 1.78334 A8 1.96286 0.00053 0.00042 0.00044 0.00086 1.96371 A9 2.01532 0.00005 -0.00151 0.00122 -0.00028 2.01504 A10 2.11951 0.00002 0.00073 -0.00035 0.00039 2.11990 A11 2.14835 -0.00007 0.00075 -0.00087 -0.00011 2.14824 A12 1.92780 0.00020 -0.00036 0.00066 0.00030 1.92810 A13 2.14232 0.00003 0.00079 -0.00008 0.00074 2.14307 A14 2.21305 -0.00023 -0.00053 -0.00057 -0.00107 2.21199 A15 1.94755 -0.00039 0.00021 -0.00416 -0.00396 1.94359 A16 1.90346 0.00043 0.00370 0.00188 0.00558 1.90904 A17 1.86634 -0.00007 -0.00362 -0.00033 -0.00395 1.86239 A18 1.92829 -0.00013 -0.00226 0.00148 -0.00078 1.92751 A19 1.91893 0.00007 0.00265 -0.00003 0.00261 1.92154 A20 1.89764 0.00011 -0.00070 0.00124 0.00054 1.89818 A21 1.92373 -0.00037 0.00050 -0.00011 0.00038 1.92411 A22 1.92598 0.00055 0.00033 0.00047 0.00080 1.92678 A23 1.86718 0.00032 0.00225 -0.00224 -0.00000 1.86718 A24 1.91086 0.00043 0.00015 0.00215 0.00231 1.91317 A25 1.90475 -0.00018 -0.00672 0.00039 -0.00633 1.89842 A26 1.93094 -0.00077 0.00343 -0.00076 0.00268 1.93362 A27 1.93686 -0.00023 0.00040 -0.00119 -0.00079 1.93608 A28 1.91255 0.00092 0.00328 -0.00052 0.00276 1.91531 A29 1.89011 -0.00031 0.00079 0.00023 0.00102 1.89112 A30 1.91723 -0.00040 -0.00013 -0.00085 -0.00098 1.91625 A31 1.91221 0.00019 -0.00028 -0.00036 -0.00064 1.91157 A32 1.89420 -0.00017 -0.00417 0.00280 -0.00137 1.89283 A33 1.91896 -0.00038 0.00009 -0.00219 -0.00211 1.91685 A34 1.93327 0.00001 0.00043 -0.00010 0.00032 1.93360 A35 1.92715 -0.00007 0.00029 -0.00047 -0.00018 1.92696 A36 1.89894 0.00018 0.00007 0.00088 0.00095 1.89989 A37 1.89091 0.00020 -0.00046 0.00114 0.00067 1.89158 A38 1.89376 0.00007 -0.00043 0.00084 0.00041 1.89416 A39 1.98216 -0.00058 -0.00025 -0.00074 -0.00100 1.98117 A40 2.14704 -0.00042 -0.00242 -0.00010 -0.00251 2.14453 A41 2.15394 0.00100 0.00266 0.00088 0.00355 2.15749 A42 1.92818 -0.00026 0.00055 -0.00126 -0.00071 1.92747 A43 2.10900 0.00013 0.00067 0.00050 0.00117 2.11017 A44 2.24575 0.00012 -0.00126 0.00074 -0.00052 2.24523 A45 1.98974 -0.00013 -0.00044 0.00066 0.00023 1.98996 A46 2.08469 -0.00061 0.00258 -0.00352 -0.00094 2.08375 A47 2.20869 0.00074 -0.00213 0.00283 0.00071 2.20940 A48 2.11608 0.00085 -0.00313 0.00402 0.00090 2.11698 A49 2.09227 -0.00086 0.00288 -0.00434 -0.00146 2.09081 A50 2.07483 0.00000 0.00025 0.00032 0.00056 2.07540 A51 2.10888 -0.00010 -0.00013 -0.00022 -0.00035 2.10852 A52 2.09616 0.00017 -0.00121 0.00092 -0.00028 2.09588 A53 2.07801 -0.00008 0.00132 -0.00074 0.00059 2.07859 A54 2.09172 -0.00009 0.00029 -0.00059 -0.00030 2.09142 A55 2.10413 0.00006 -0.00035 0.00052 0.00016 2.10429 A56 2.08731 0.00003 0.00006 0.00006 0.00012 2.08743 A57 2.09389 0.00015 0.00026 -0.00022 0.00004 2.09394 A58 2.09844 -0.00035 -0.00008 -0.00054 -0.00062 2.09781 A59 2.09085 0.00020 -0.00018 0.00075 0.00058 2.09143 A60 2.09272 -0.00006 -0.00008 -0.00016 -0.00024 2.09248 A61 2.08787 0.00000 -0.00002 0.00002 -0.00000 2.08787 A62 2.10259 0.00005 0.00010 0.00014 0.00024 2.10283 A63 2.10733 0.00004 -0.00014 -0.00012 -0.00026 2.10707 A64 2.07975 -0.00007 0.00062 -0.00073 -0.00011 2.07965 A65 2.09608 0.00003 -0.00048 0.00085 0.00037 2.09645 A66 2.09655 0.00100 0.00063 -0.00017 0.00047 2.09702 A67 2.13980 -0.00144 -0.00056 -0.00065 -0.00120 2.13859 A68 2.04618 0.00044 -0.00050 0.00096 0.00046 2.04664 A69 2.09552 -0.00035 0.00050 -0.00088 -0.00038 2.09513 A70 2.08443 0.00015 0.00017 0.00013 0.00030 2.08473 A71 2.10317 0.00021 -0.00067 0.00075 0.00008 2.10325 A72 2.07454 -0.00012 0.00025 -0.00044 -0.00019 2.07435 A73 2.07695 -0.00005 -0.00008 -0.00010 -0.00019 2.07676 A74 2.13170 0.00016 -0.00017 0.00054 0.00037 2.13207 A75 2.06603 -0.00005 -0.00002 -0.00011 -0.00012 2.06591 A76 2.09490 0.00006 0.00018 0.00019 0.00037 2.09527 A77 2.12225 -0.00001 -0.00016 -0.00008 -0.00024 2.12201 A78 2.08192 -0.00021 0.00033 -0.00038 -0.00005 2.08187 A79 2.12244 0.00005 0.00026 -0.00012 0.00014 2.12257 A80 2.07882 0.00015 -0.00058 0.00050 -0.00009 2.07874 A81 2.08538 -0.00047 0.00051 -0.00041 0.00010 2.08548 A82 2.05273 0.00048 -0.00036 0.00053 0.00017 2.05289 A83 2.14502 -0.00000 -0.00014 -0.00013 -0.00027 2.14475 A84 3.14292 0.00009 0.00400 -0.00101 0.00299 3.14591 A85 3.12521 0.00093 0.00879 0.00672 0.01551 3.14072 D1 -0.00319 0.00011 -0.00113 0.00233 0.00120 -0.00199 D2 -3.13521 -0.00011 -0.00431 -0.00275 -0.00709 3.14089 D3 0.00919 -0.00009 -0.00007 0.00004 -0.00003 0.00916 D4 -3.11001 0.00002 0.00147 0.00093 0.00240 -3.10761 D5 1.18316 0.00034 -0.01623 0.00397 -0.01226 1.17089 D6 -0.92952 -0.00031 -0.01697 0.00104 -0.01593 -0.94545 D7 -3.03117 0.00011 -0.02269 0.00306 -0.01963 -3.05081 D8 0.01605 -0.00027 0.00274 0.00058 0.00332 0.01938 D9 3.04857 -0.00008 -0.00652 0.00195 -0.00459 3.04399 D10 -0.01516 0.00001 -0.00587 0.00069 -0.00518 -0.02034 D11 3.13018 0.00008 -0.00009 -0.00062 -0.00072 3.12946 D12 -3.03569 -0.00014 0.00487 -0.00069 0.00417 -3.03152 D13 0.10965 -0.00006 0.01065 -0.00201 0.00863 0.11828 D14 -1.51559 -0.00027 -0.01773 -0.00923 -0.02697 -1.54256 D15 2.63247 -0.00014 -0.01755 -0.00965 -0.02719 2.60528 D16 0.58338 -0.00045 -0.01666 -0.01191 -0.02857 0.55481 D17 1.49348 -0.00010 -0.02934 -0.00763 -0.03697 1.45650 D18 -0.64165 0.00003 -0.02915 -0.00804 -0.03720 -0.67884 D19 -2.69073 -0.00028 -0.02827 -0.01031 -0.03857 -2.72931 D20 -0.01249 0.00046 0.00118 -0.00171 -0.00053 -0.01302 D21 3.12754 -0.00002 -0.00213 0.00012 -0.00201 3.12554 D22 0.00389 -0.00046 -0.00457 0.00213 -0.00245 0.00144 D23 -3.13612 0.00002 -0.00120 0.00026 -0.00094 -3.13706 D24 0.00684 0.00025 0.00606 -0.00160 0.00445 0.01129 D25 -3.13869 0.00018 0.00002 -0.00022 -0.00022 -3.13891 D26 -0.00381 -0.00009 0.00201 -0.00405 -0.00204 -0.00585 D27 3.12817 0.00012 0.00525 0.00105 0.00628 3.13445 D28 0.01126 0.00002 -0.00210 0.00414 0.00204 0.01330 D29 -3.14143 0.00003 -0.00055 0.00166 0.00110 -3.14033 D30 0.94949 -0.00053 -0.06408 0.00185 -0.06224 0.88725 D31 3.07117 0.00020 -0.06325 0.00376 -0.05949 3.01168 D32 -1.09621 -0.00059 -0.06312 0.00441 -0.05872 -1.15493 D33 3.07028 -0.00034 -0.06081 0.00243 -0.05838 3.01191 D34 -1.09122 0.00039 -0.05997 0.00434 -0.05563 -1.14685 D35 1.02459 -0.00040 -0.05985 0.00499 -0.05486 0.96973 D36 -1.11833 -0.00025 -0.06143 0.00489 -0.05653 -1.17485 D37 1.00336 0.00048 -0.06059 0.00680 -0.05378 0.94958 D38 3.11917 -0.00031 -0.06046 0.00745 -0.05301 3.06615 D39 -1.02003 0.00009 -0.00816 0.00810 -0.00006 -1.02009 D40 1.10033 0.00005 -0.00586 0.00591 0.00005 1.10037 D41 -3.11953 0.00018 -0.00855 0.00912 0.00056 -3.11896 D42 -3.14036 -0.00008 -0.00910 0.00654 -0.00256 3.14026 D43 -1.02000 -0.00012 -0.00680 0.00435 -0.00245 -1.02246 D44 1.04333 0.00002 -0.00949 0.00756 -0.00194 1.04139 D45 1.04293 0.00035 -0.00303 0.00515 0.00212 1.04504 D46 -3.11990 0.00031 -0.00073 0.00296 0.00222 -3.11768 D47 -1.05657 0.00045 -0.00343 0.00617 0.00274 -1.05383 D48 -0.03227 -0.00002 -0.00845 -0.00947 -0.01792 -0.05019 D49 -3.13377 -0.00009 0.00350 -0.01375 -0.01025 3.13917 D50 2.04889 -0.00038 -0.01023 -0.01067 -0.02090 2.02799 D51 -1.05261 -0.00045 0.00171 -0.01495 -0.01323 -1.06583 D52 -2.13076 -0.00044 -0.01220 -0.00822 -0.02043 -2.15119 D53 1.05093 -0.00051 -0.00026 -0.01250 -0.01276 1.03818 D54 1.00274 0.00036 0.00064 -0.00179 -0.00115 1.00159 D55 3.10214 0.00034 0.00105 -0.00219 -0.00114 3.10100 D56 -1.08278 0.00039 0.00098 -0.00152 -0.00053 -1.08332 D57 -1.11487 -0.00038 -0.00365 0.00021 -0.00345 -1.11832 D58 0.98452 -0.00039 -0.00324 -0.00019 -0.00344 0.98109 D59 3.08279 -0.00034 -0.00331 0.00048 -0.00283 3.07996 D60 3.08906 -0.00004 0.00169 -0.00248 -0.00079 3.08827 D61 -1.09473 -0.00006 0.00210 -0.00288 -0.00078 -1.09551 D62 1.00354 -0.00001 0.00203 -0.00220 -0.00017 1.00336 D63 2.32607 0.00007 0.02072 0.00658 0.02731 2.35337 D64 -0.80502 -0.00016 0.01720 0.00101 0.01821 -0.78681 D65 -1.82498 0.00013 0.02327 0.00421 0.02749 -1.79749 D66 1.32712 -0.00010 0.01975 -0.00135 0.01840 1.34551 D67 0.26528 0.00002 0.02034 0.00497 0.02530 0.29059 D68 -2.86580 -0.00021 0.01682 -0.00060 0.01621 -2.84959 D69 -0.01342 0.00007 0.00120 -0.00230 -0.00109 -0.01451 D70 3.14021 0.00006 -0.00050 0.00044 -0.00005 3.14016 D71 3.10355 -0.00005 -0.00045 -0.00328 -0.00373 3.09982 D72 -0.02601 -0.00006 -0.00215 -0.00054 -0.00270 -0.02870 D73 2.91614 -0.00020 -0.02630 -0.00795 -0.03425 2.88189 D74 -0.22554 -0.00017 -0.02792 -0.00532 -0.03325 -0.25878 D75 -0.23808 -0.00019 -0.02453 -0.01079 -0.03533 -0.27341 D76 2.90343 -0.00016 -0.02615 -0.00817 -0.03432 2.86911 D77 3.13177 -0.00000 -0.00106 0.00072 -0.00033 3.13144 D78 -0.02794 -0.00007 -0.00195 -0.00136 -0.00331 -0.03125 D79 -0.00975 -0.00003 0.00055 -0.00187 -0.00132 -0.01107 D80 3.11374 -0.00009 -0.00034 -0.00395 -0.00430 3.10943 D81 -3.13502 0.00001 0.00060 -0.00035 0.00025 -3.13477 D82 -0.00025 -0.00000 -0.00005 0.00008 0.00003 -0.00022 D83 0.00649 0.00003 -0.00097 0.00221 0.00123 0.00772 D84 3.14126 0.00002 -0.00163 0.00264 0.00101 -3.14092 D85 0.00573 -0.00000 0.00022 0.00040 0.00063 0.00636 D86 3.13907 -0.00002 0.00006 -0.00093 -0.00088 3.13820 D87 -3.11794 0.00006 0.00114 0.00245 0.00359 -3.11435 D88 0.01540 0.00004 0.00097 0.00111 0.00208 0.01749 D89 3.14158 0.00001 -0.00014 -0.00107 -0.00121 3.14037 D90 0.00164 0.00002 -0.00059 0.00076 0.00017 0.00180 D91 0.00816 0.00003 0.00003 0.00025 0.00028 0.00844 D92 -3.13178 0.00005 -0.00042 0.00208 0.00166 -3.13013 D93 3.13840 -0.00000 -0.00028 0.00141 0.00113 3.13953 D94 -0.00098 -0.00001 0.00094 0.00033 0.00127 0.00029 D95 -0.00484 -0.00002 0.00017 -0.00042 -0.00025 -0.00510 D96 3.13896 -0.00002 0.00138 -0.00150 -0.00011 3.13885 D97 0.00073 -0.00001 0.00062 -0.00108 -0.00045 0.00027 D98 -3.13398 -0.00000 0.00128 -0.00151 -0.00023 -3.13421 D99 3.14008 -0.00001 -0.00060 0.00001 -0.00060 3.13949 D100 0.00538 0.00000 0.00005 -0.00042 -0.00037 0.00501 D101 -3.10555 0.00006 0.00973 -0.00236 0.00736 -3.09818 D102 0.02384 -0.00003 0.00959 -0.00258 0.00701 0.03084 D103 -0.00195 0.00008 -0.00161 0.00166 0.00005 -0.00190 D104 3.12743 -0.00000 -0.00175 0.00144 -0.00031 3.12713 D105 -0.02401 -0.00018 -0.00991 0.00195 -0.00796 -0.03197 D106 3.10482 -0.00001 -0.00918 0.00118 -0.00801 3.09681 D107 -3.12659 -0.00027 0.00168 -0.00219 -0.00050 -3.12709 D108 0.00224 -0.00009 0.00241 -0.00296 -0.00055 0.00169 D109 3.14117 -0.00002 0.00003 -0.00012 -0.00008 3.14109 D110 0.00050 -0.00001 0.00023 0.00049 0.00072 0.00122 D111 0.01193 0.00006 0.00017 0.00011 0.00027 0.01220 D112 -3.12875 0.00007 0.00037 0.00071 0.00107 -3.12768 D113 -3.13989 -0.00004 0.00067 -0.00084 -0.00017 -3.14006 D114 -0.00114 0.00000 0.00111 -0.00010 0.00102 -0.00012 D115 0.00079 -0.00005 0.00047 -0.00144 -0.00097 -0.00019 D116 3.13954 -0.00001 0.00091 -0.00070 0.00021 3.13975 D117 -0.00054 0.00004 0.00027 0.00020 0.00047 -0.00007 D118 3.13979 0.00008 -0.00008 0.00083 0.00074 3.14053 D119 -3.13925 -0.00000 -0.00018 -0.00056 -0.00074 -3.13999 D120 0.00108 0.00004 -0.00054 0.00007 -0.00047 0.00062 D121 3.12805 0.00020 -0.00104 0.00129 0.00025 3.12830 D122 -0.00100 0.00004 -0.00176 0.00206 0.00029 -0.00071 D123 -0.01231 0.00016 -0.00070 0.00067 -0.00002 -0.01233 D124 -3.14137 -0.00001 -0.00142 0.00144 0.00002 -3.14134 Item Value Threshold Converged? Maximum Force 0.001438 0.000002 NO RMS Force 0.000326 0.000001 NO Maximum Displacement 0.334429 0.000006 NO RMS Displacement 0.061243 0.000004 NO Predicted change in Energy=-1.259288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003863 7.947015 6.676880 2 9 0 -2.052782 10.795874 2.830571 3 9 0 2.416618 9.545293 0.014609 4 8 0 1.038282 8.381907 4.444011 5 7 0 1.102193 11.102986 5.123140 6 7 0 2.091682 10.760291 5.972890 7 7 0 2.797379 12.355245 4.527287 8 7 0 -0.524371 7.366455 6.469957 9 7 0 3.825131 4.349338 11.955529 10 6 0 3.079263 11.544606 5.579944 11 6 0 1.545572 12.041439 4.262256 12 6 0 -0.144644 10.387060 5.128370 13 6 0 -0.096277 9.158180 4.176143 14 6 0 -1.394508 8.305139 4.353674 15 6 0 -1.379041 7.084650 3.425794 16 6 0 -1.515406 7.856680 5.781878 17 6 0 -2.207065 7.277375 8.041501 18 6 0 -0.887113 7.038851 7.755949 19 6 0 3.029226 4.811124 11.244883 20 6 0 0.116182 6.474144 8.665350 21 6 0 -0.107237 6.411831 10.047949 22 6 0 0.842225 5.865521 10.896313 23 6 0 2.046202 5.374418 10.371666 24 6 0 2.283866 5.440637 8.992457 25 6 0 1.325584 5.985687 8.151552 26 6 0 0.032451 9.653517 2.744081 27 6 0 1.172035 9.352781 1.998679 28 6 0 1.310330 9.849054 0.710043 29 6 0 0.342882 10.650300 0.119000 30 6 0 -0.798583 10.958820 0.852673 31 6 0 -0.932758 10.460794 2.139241 32 1 0 4.040281 11.532677 6.074792 33 1 0 0.925664 12.459231 3.481504 34 1 0 0.910977 7.999767 5.329993 35 1 0 -2.256092 8.935288 4.114549 36 1 0 -2.746569 7.076926 8.956238 37 1 0 -1.024352 6.811806 10.469666 38 1 0 0.666515 5.822129 11.966337 39 1 0 3.217944 5.061881 8.590238 40 1 0 1.502812 6.032520 7.082689 41 1 0 1.949542 8.740491 2.438374 42 1 0 0.487025 11.021061 -0.890029 43 1 0 -1.587239 11.581193 0.442762 44 1 0 -0.951356 11.062550 4.838199 45 1 0 -0.313909 10.059015 6.155882 46 1 0 -0.491431 6.480252 3.623602 47 1 0 -2.268313 6.467861 3.581109 48 1 0 -1.354312 7.401347 2.379785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880025 0.000000 3 F 8.736244 5.428548 0.000000 4 O 4.638295 4.240885 4.782559 0.000000 5 N 5.406844 3.912040 5.500110 2.805275 0.000000 6 N 5.862995 5.201156 6.089575 3.017256 1.348556 7 N 7.596555 5.369781 5.329641 4.346121 2.190171 8 N 2.554945 5.228966 7.420799 2.752724 4.292003 9 N 9.351074 12.624284 13.098375 8.969451 9.985374 10 C 7.151947 5.870054 5.950572 3.931744 2.076656 11 C 6.579671 4.068084 5.003196 3.698992 1.348480 12 C 4.065322 3.014631 5.780932 2.426582 1.437769 13 C 4.021774 2.884531 4.876767 1.400563 2.472935 14 C 2.848783 2.992813 5.906788 2.435677 3.827994 15 C 3.735409 3.818561 5.665507 2.926277 5.018419 16 C 1.739164 4.199744 7.181477 2.930372 4.221879 17 C 1.716245 6.289470 9.536922 4.969327 5.839804 18 C 2.543576 6.303440 8.782097 4.059543 5.235094 19 C 8.191375 11.508462 12.202733 7.935126 8.987587 20 C 3.982215 7.578021 9.463576 4.723297 5.911484 21 C 4.702269 8.665767 10.810011 6.049590 6.908212 22 C 6.076892 9.886640 11.594434 6.928409 7.799240 23 C 6.765564 10.151944 11.171483 6.722945 7.826536 24 C 6.293163 9.244129 9.872566 5.557959 6.959177 25 C 4.976503 7.928689 8.948239 4.423831 5.950456 26 C 5.253405 2.379214 3.625738 2.349138 2.984163 27 C 6.426497 3.629601 2.350017 2.634413 3.581948 28 C 7.604812 4.087008 1.341555 4.021075 4.592504 29 C 7.843102 3.621190 2.352088 4.933042 5.081623 30 C 6.917776 2.347690 3.610807 4.786675 4.676604 31 C 5.585582 1.358187 4.070690 3.676783 3.668390 32 H 7.927134 6.942137 6.581170 4.647450 3.118114 33 H 6.783193 3.472983 4.767950 4.190903 2.136711 34 H 4.140394 4.780083 5.736628 0.973243 3.115978 35 H 2.846293 2.269739 6.246265 3.356737 4.122408 36 H 2.453310 7.199703 10.616217 6.032270 6.761270 37 H 4.426329 8.676764 11.341095 6.559588 7.177866 38 H 6.779762 10.751509 12.639961 7.954626 8.654860 39 H 7.120100 9.686744 9.710022 5.741490 7.279569 40 H 4.913257 7.308372 7.945587 3.563429 5.450683 41 H 6.567401 4.516306 2.596248 2.231940 3.675235 42 H 8.882239 4.510454 2.592217 5.976704 6.045109 43 H 7.353795 2.556381 4.512102 5.756629 5.419194 44 H 4.159338 2.305390 6.075552 3.361530 2.073618 45 H 3.459456 3.824178 6.740543 2.751657 2.040043 46 H 4.217370 4.657393 5.556622 2.574759 5.114481 47 H 3.508950 4.397893 6.643725 3.916855 5.934860 48 H 4.635061 3.494837 4.940696 3.308630 5.221355 6 7 8 9 10 6 N 0.000000 7 N 2.265315 0.000000 8 N 4.313807 6.300477 0.000000 9 N 8.938520 10.969485 7.623167 0.000000 10 C 1.320936 1.358191 5.588850 9.642421 0.000000 11 C 2.205866 1.317474 5.569028 11.115361 2.082151 12 C 2.419436 3.590341 3.326876 9.940991 3.455055 13 C 3.253034 4.326404 2.941959 9.950943 4.213044 14 C 4.561048 5.831416 2.473240 10.034002 5.657960 15 C 5.660739 6.814319 3.174398 10.359620 6.663936 16 C 4.634493 6.356980 1.302276 8.884636 5.895130 17 C 5.906698 7.948517 2.304158 7.764046 7.225910 18 C 5.089365 7.229370 1.375748 6.861137 6.385057 19 C 8.004092 10.104139 6.477476 1.162639 8.799648 20 C 5.433507 7.674616 2.454848 5.394107 6.633939 21 C 6.352201 8.616187 3.726571 4.832832 7.514135 22 C 7.054078 9.300733 4.869601 3.509769 8.094450 23 C 6.954058 9.135260 5.079311 2.593068 7.880294 24 C 6.119921 8.247014 4.237685 3.513720 7.038205 25 C 5.303802 7.474807 2.855980 4.836901 6.371038 26 C 3.986301 4.257228 4.407137 11.285810 4.571805 27 C 4.315228 4.248575 5.178379 11.454791 4.611624 28 C 5.398002 4.802465 6.534986 12.768401 5.451602 29 C 6.110518 5.325822 7.202112 13.853938 6.173287 30 C 5.882998 5.327638 6.673391 13.723607 6.142306 31 C 4.892218 4.817222 5.338240 12.503876 5.395312 32 H 2.098571 2.148533 6.192706 9.285996 1.081006 33 H 3.233110 2.146577 6.080281 12.082482 3.142925 34 H 3.070485 4.813838 1.939285 8.106520 4.162910 35 H 5.068255 6.115883 3.317837 10.931294 6.117347 36 H 6.773199 8.843734 3.347176 7.721576 8.080832 37 H 6.746940 8.980379 4.068819 5.638176 7.946598 38 H 7.895439 10.127273 5.832097 3.485124 8.908092 39 H 6.371096 8.359283 4.879711 3.493076 7.148904 40 H 4.891854 6.941385 2.502858 5.654277 5.926763 41 H 4.073402 4.260145 4.925635 10.647831 4.359907 42 H 7.052842 6.038633 8.279399 14.854736 6.989588 43 H 6.692582 6.042133 7.431068 14.633430 6.940332 44 H 3.261743 3.977529 4.062765 10.887535 4.126554 45 H 2.512398 4.195844 2.718973 9.130606 3.748639 46 H 5.523619 6.793266 2.981304 9.622604 6.498062 47 H 6.569257 7.824180 3.492026 10.571146 7.639716 48 H 6.005646 6.810977 4.173670 11.306470 6.860335 11 12 13 14 15 11 C 0.000000 12 C 2.518719 0.000000 13 C 3.319076 1.555385 0.000000 14 C 4.755245 2.548864 1.563521 0.000000 15 C 5.815736 3.915152 2.551085 1.533230 0.000000 16 C 5.402873 2.951082 2.507232 1.501832 2.483095 17 C 7.145717 4.733926 4.788930 3.913645 4.693349 18 C 6.568845 4.320410 4.234618 3.665571 4.358249 19 C 10.160500 8.864325 8.867511 8.903164 9.259584 20 C 7.240521 5.281020 5.234708 4.921918 5.482824 21 C 8.240054 6.325038 6.482334 6.137300 6.776659 22 C 9.091060 7.395093 7.542087 7.332178 7.888533 23 C 9.056748 7.577503 7.569120 7.526210 7.931099 24 C 8.154168 6.730225 6.533153 6.576786 6.863483 25 C 7.200496 5.538347 5.281125 5.215615 5.554774 26 C 3.208825 2.500856 1.520766 2.538725 3.009339 27 C 3.534429 3.549414 2.527416 3.637402 3.699874 28 C 4.180922 4.682736 3.803906 4.793315 4.716985 29 C 4.533023 5.039916 4.345076 5.143031 5.158853 30 C 4.276959 4.363041 3.844605 4.433301 4.686905 31 C 3.625982 3.092159 2.558412 3.124704 3.640431 32 H 3.125332 4.440918 5.133636 6.551044 7.494744 33 H 1.080930 2.855103 3.524745 4.837391 5.848153 34 H 4.228224 2.618044 1.920378 2.522243 3.115701 35 H 4.911480 2.755665 2.172159 1.093890 2.160663 36 H 8.068602 5.690307 5.848503 4.951785 5.697018 37 H 8.513841 6.487355 6.780503 6.306538 7.058072 38 H 9.940091 8.261621 8.508714 8.268361 8.872381 39 H 8.381079 7.186728 6.873716 7.052795 7.203843 40 H 6.638054 5.049306 4.557943 4.583316 4.773357 41 H 3.792887 3.785879 2.716557 3.878218 3.846593 42 H 5.357960 6.084577 5.429241 6.197807 6.132199 43 H 4.961337 5.045983 4.693835 5.105379 5.400067 44 H 2.743097 1.091453 2.190000 2.834512 4.242816 45 H 3.312626 1.091809 2.185918 2.737102 4.175492 46 H 5.956849 4.200921 2.762742 2.163046 1.091914 47 H 6.787816 4.718487 3.508507 2.176232 1.093324 48 H 5.786491 4.234678 2.809985 2.171334 1.093180 16 17 18 19 20 16 C 0.000000 17 C 2.433081 0.000000 18 C 2.227230 1.371388 0.000000 19 C 7.731333 6.615345 5.698521 0.000000 20 C 3.589971 2.536107 1.467141 4.231484 0.000000 21 C 4.719098 3.030557 2.500924 3.719182 1.401920 22 C 5.973323 4.409246 3.772161 2.452800 2.423790 23 C 6.317660 5.209721 4.268097 1.430435 2.801052 24 C 5.529878 4.944328 3.760099 2.454643 2.423631 25 C 4.145744 3.763001 2.482274 3.721651 1.401867 26 C 3.853920 6.222873 5.727207 10.231963 6.721372 27 C 4.875782 7.227816 6.537624 10.467478 7.337975 28 C 6.138229 8.528534 7.897518 11.803313 8.723698 29 C 6.582229 8.980249 8.536887 12.849035 9.514818 30 C 5.868063 8.198543 7.939094 12.666662 9.054669 31 C 4.515495 6.826030 6.577172 11.424920 7.719050 32 H 6.668164 7.810562 6.877498 8.539986 6.906395 33 H 5.695087 7.580184 7.137055 11.099035 7.959194 34 H 2.472248 4.194796 3.168872 7.045591 3.752843 35 H 2.119433 4.262867 4.327860 9.786980 5.691634 36 H 3.492899 1.080735 2.213531 6.612984 2.939950 37 H 4.827862 2.740720 2.726654 4.586413 2.161109 38 H 6.866419 5.077355 4.649897 2.669275 3.409473 39 H 6.172714 5.885596 4.632056 2.673132 3.408967 40 H 3.758897 4.028917 2.679128 4.598436 2.150021 41 H 4.895509 7.128332 6.262491 9.703620 6.875519 42 H 7.650972 10.052141 9.617650 13.866585 10.588542 43 H 6.510246 8.754876 8.637461 13.558443 9.828251 44 H 3.389142 5.115222 4.970668 9.796477 6.069611 45 H 2.536484 3.857087 3.465568 8.038336 4.397010 46 H 2.757034 4.805896 4.188662 8.559494 5.078233 47 H 2.709073 4.533670 4.434302 9.462670 5.615635 48 H 3.436207 5.726917 5.408587 10.223239 6.521532 21 22 23 24 25 21 C 0.000000 22 C 1.385516 0.000000 23 C 2.412119 1.402141 0.000000 24 C 2.788307 2.425597 1.401102 0.000000 25 C 2.414725 2.789585 2.412850 1.386544 0.000000 26 C 7.992154 9.025715 8.974739 7.865076 6.660774 27 C 8.664668 9.562303 9.311200 8.090363 7.015608 28 C 10.050895 10.947500 10.672902 9.432937 8.384623 29 C 10.805149 11.802285 11.655616 10.471210 9.340568 30 C 10.281350 11.380187 11.396911 10.305722 9.083929 31 C 8.923186 10.047557 10.125129 9.083788 7.827808 32 H 7.694865 8.098845 7.769404 6.979306 6.515490 33 H 8.986441 9.922871 9.946080 9.026404 7.992250 34 H 5.081084 5.961850 5.796522 4.674143 3.491363 35 H 6.796370 8.063210 8.386957 7.524479 6.150280 36 H 2.932619 4.255683 5.279453 5.289993 4.291941 37 H 1.085783 2.135789 3.391754 3.873830 3.402694 38 H 2.150966 1.085223 2.155681 3.406659 3.874752 39 H 3.873515 3.407031 2.155027 1.085237 2.151020 40 H 3.395424 3.874015 3.397903 2.146529 1.084469 41 H 8.219405 9.001574 8.618405 7.345530 6.373278 42 H 11.884338 12.869484 12.694147 11.490574 10.383080 43 H 11.007829 12.159273 12.260060 11.215576 9.960907 44 H 7.034431 8.180879 8.482892 7.702624 6.475901 45 H 5.337869 6.433795 6.729666 6.010324 4.823135 46 H 6.436188 7.419492 7.293752 6.132510 4.903924 47 H 6.818607 7.971855 8.119256 7.145643 5.834170 48 H 7.831671 8.928313 8.918638 7.797958 6.519144 26 27 28 29 30 26 C 0.000000 27 C 1.394531 0.000000 28 C 2.410087 1.387803 0.000000 29 C 2.825065 2.429864 1.388266 0.000000 30 C 2.443738 2.788552 2.387350 1.391547 0.000000 31 C 1.396121 2.382771 2.729153 2.396778 1.386106 32 H 5.539637 5.439989 6.250420 7.065465 7.142440 33 H 3.035400 3.451014 3.826486 3.862421 3.483534 34 H 3.192747 3.605059 4.992322 5.873883 5.632493 35 H 2.762511 4.050094 5.014479 5.065604 4.105953 36 H 7.276859 8.303169 9.599108 10.020504 9.194103 37 H 8.299206 9.112535 10.484553 11.123832 10.475459 38 H 10.006577 10.586560 11.972251 12.797475 12.330679 39 H 8.087524 8.126883 9.415599 10.547904 10.525032 40 H 5.839272 6.081176 7.430585 8.435774 8.269096 41 H 2.145300 1.082936 2.150496 3.407084 3.871385 42 H 3.909420 3.405441 2.147478 1.084611 2.166488 43 H 3.411069 3.873020 3.386392 2.167199 1.085059 44 H 2.708981 3.936364 4.861015 4.910788 3.989801 45 H 3.453228 4.470920 5.686774 6.101224 5.400795 46 H 3.334309 3.695797 4.804580 5.510682 5.275411 47 H 4.017778 4.760551 5.699314 6.024728 5.456481 48 H 2.669849 3.214929 3.984925 4.306660 3.911077 31 32 33 34 35 31 C 0.000000 32 H 6.431843 0.000000 33 H 3.041242 4.157462 0.000000 34 H 4.431355 4.777942 4.827416 0.000000 35 H 2.824929 7.087546 4.789832 3.518925 0.000000 36 H 7.823805 8.614975 8.510418 5.232489 5.209226 37 H 9.095025 8.200735 9.194040 5.618985 6.812772 38 H 10.983929 8.871469 10.775466 6.988772 8.937783 39 H 9.380402 6.991059 9.277634 4.958072 8.062267 40 H 7.069603 6.140548 7.389468 2.700421 5.600471 41 H 3.369952 5.038951 3.995682 3.160498 4.531542 42 H 3.392073 7.835567 4.622882 6.927959 6.076260 43 H 2.135809 7.961852 4.039750 6.553832 4.574953 44 H 2.765290 5.163974 2.704541 3.618118 2.598316 45 H 4.083847 4.597524 3.801299 2.534352 3.033460 46 H 4.271160 7.216075 6.146262 2.680940 3.063048 47 H 4.450417 8.465766 6.790282 3.938682 2.524462 48 H 3.097706 7.734507 5.656347 3.767408 2.485073 36 37 38 39 40 36 H 0.000000 37 H 2.307982 0.000000 38 H 4.720631 2.465465 0.000000 39 H 6.306329 4.958988 4.299513 0.000000 40 H 4.760065 4.297146 4.959202 2.481234 0.000000 41 H 8.203869 8.778697 10.047143 7.279179 5.394658 42 H 11.088792 12.208388 13.868931 11.525850 9.459471 43 H 9.701121 11.117674 13.078188 11.487931 9.188297 44 H 6.005518 7.056031 8.993880 8.213945 6.030080 45 H 4.759484 5.445900 7.257673 6.585698 4.513547 46 H 5.820539 6.874774 8.448384 6.359144 4.017804 47 H 5.430627 7.008420 8.907426 7.560898 5.164491 48 H 6.730034 8.118042 9.923691 8.059054 5.670463 41 42 43 44 45 41 H 0.000000 42 H 4.291646 0.000000 43 H 4.955893 2.528369 0.000000 44 H 4.423384 5.906204 4.471375 0.000000 45 H 4.547701 7.156248 6.047986 1.774742 0.000000 46 H 3.531543 6.476819 6.110493 4.762796 4.387653 47 H 4.925545 6.950870 6.038149 4.942248 4.831722 48 H 3.565417 5.213879 4.612745 4.428383 4.733344 46 47 48 46 H 0.000000 47 H 1.777434 0.000000 48 H 1.772021 1.774816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2345483 0.0741354 0.0659982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.3240923464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2697598046 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.058868 -0.001510 -0.005289 Rot= 0.999999 -0.000199 0.000455 -0.001596 Ang= -0.19 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24249139 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017265 -0.000088787 -0.000019047 2 9 -0.000022990 -0.000312259 0.000053580 3 9 -0.000105579 -0.000004185 0.000059255 4 8 0.000376668 0.000679953 -0.001038642 5 7 0.000329078 -0.000559342 -0.001068781 6 7 -0.000424807 0.000689213 0.000860483 7 7 0.000054473 0.000245584 0.000258642 8 7 -0.000030061 -0.000100342 0.000037537 9 7 -0.000047963 0.000115372 -0.000041722 10 6 0.000101894 -0.000483411 -0.000673671 11 6 -0.000107178 0.000047775 0.000451740 12 6 -0.000171449 0.000069556 0.000060667 13 6 0.000076297 0.000142147 0.000066612 14 6 0.000078250 -0.000025646 -0.000260757 15 6 -0.000069391 0.000141262 0.000101822 16 6 0.000002294 0.000124700 -0.000133781 17 6 -0.000155795 0.000076115 0.000062078 18 6 0.000078045 -0.000221745 -0.000011864 19 6 -0.000185993 -0.000084210 -0.000173077 20 6 0.000061864 0.000053970 -0.000108282 21 6 -0.000000073 -0.000018900 0.000120047 22 6 0.000068620 -0.000071420 0.000081742 23 6 0.000123552 0.000018590 0.000149677 24 6 0.000034691 -0.000054651 0.000054886 25 6 -0.000185301 0.000008814 -0.000007131 26 6 0.000081507 -0.000069945 0.000266662 27 6 -0.000019552 -0.000153570 0.000028329 28 6 0.000110016 -0.000043938 -0.000101351 29 6 -0.000049028 0.000005473 -0.000103353 30 6 -0.000084306 0.000092934 0.000018587 31 6 -0.000193919 0.000094369 0.000206581 32 1 0.000071134 0.000003357 0.000025597 33 1 0.000020659 -0.000067785 -0.000144961 34 1 -0.000234928 -0.000523036 0.001098104 35 1 -0.000031570 0.000141276 -0.000220480 36 1 0.000024439 -0.000042515 0.000006935 37 1 0.000002302 0.000089801 0.000046456 38 1 0.000023782 0.000010460 0.000071205 39 1 0.000071565 -0.000003888 -0.000005636 40 1 -0.000012744 0.000071872 -0.000152286 41 1 0.000040785 0.000063062 0.000070310 42 1 0.000037690 0.000043126 -0.000021324 43 1 0.000034298 0.000010780 -0.000038674 44 1 0.000027561 0.000024323 0.000085729 45 1 0.000198235 -0.000176699 -0.000094320 46 1 0.000080303 0.000027002 0.000059620 47 1 -0.000034820 -0.000015727 0.000008635 48 1 -0.000025290 0.000031116 0.000007623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098104 RMS 0.000241545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235746 RMS 0.000158845 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 10 11 12 13 DE= -1.50D-04 DEPred=-1.26D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.1949D+00 6.5125D-01 Trust test= 1.19D+00 RLast= 2.17D-01 DXMaxT set to 7.10D-01 ITU= 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00179 0.00396 0.00437 0.00606 0.00796 Eigenvalues --- 0.00888 0.01087 0.01217 0.01292 0.01653 Eigenvalues --- 0.01718 0.01770 0.01803 0.01852 0.02044 Eigenvalues --- 0.02060 0.02121 0.02150 0.02155 0.02171 Eigenvalues --- 0.02179 0.02184 0.02198 0.02213 0.02221 Eigenvalues --- 0.02221 0.02264 0.02270 0.02322 0.02329 Eigenvalues --- 0.02356 0.02383 0.02421 0.02489 0.02603 Eigenvalues --- 0.02745 0.03309 0.04349 0.04720 0.05158 Eigenvalues --- 0.05410 0.05602 0.05715 0.05769 0.06103 Eigenvalues --- 0.06495 0.07384 0.09062 0.09409 0.12525 Eigenvalues --- 0.15799 0.15921 0.15973 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16037 0.16356 0.16645 Eigenvalues --- 0.17708 0.19085 0.21090 0.21844 0.22012 Eigenvalues --- 0.22398 0.22973 0.23222 0.23440 0.23759 Eigenvalues --- 0.23945 0.24187 0.24250 0.24536 0.24960 Eigenvalues --- 0.24993 0.24999 0.25104 0.25204 0.25732 Eigenvalues --- 0.26668 0.27531 0.28262 0.29143 0.29697 Eigenvalues --- 0.31755 0.31938 0.33554 0.34704 0.35761 Eigenvalues --- 0.37329 0.38512 0.39268 0.42013 0.42482 Eigenvalues --- 0.42706 0.43595 0.44587 0.45838 0.45900 Eigenvalues --- 0.46394 0.46679 0.46772 0.47293 0.47371 Eigenvalues --- 0.47727 0.47932 0.48554 0.49329 0.49804 Eigenvalues --- 0.49879 0.50518 0.50632 0.51617 0.52395 Eigenvalues --- 0.52732 0.54578 0.54880 0.58062 0.59550 Eigenvalues --- 0.60987 0.61995 0.62285 0.63076 0.63729 Eigenvalues --- 0.64986 0.66289 0.67787 0.68912 0.75052 Eigenvalues --- 0.78766 1.24064 1.38390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-7.67780809D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58445 -0.29345 -0.01748 -0.70660 0.30598 RFO-DIIS coefs: 0.12710 Iteration 1 RMS(Cart)= 0.01532989 RMS(Int)= 0.00013261 Iteration 2 RMS(Cart)= 0.00018263 RMS(Int)= 0.00001420 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28654 0.00008 0.00078 -0.00016 0.00062 3.28717 R2 3.24323 0.00008 -0.00053 0.00092 0.00039 3.24362 R3 2.56660 -0.00003 -0.00008 -0.00009 -0.00017 2.56643 R4 2.53517 -0.00012 0.00048 -0.00062 -0.00014 2.53503 R5 2.64668 0.00004 0.00039 -0.00010 0.00029 2.64697 R6 1.83916 0.00124 -0.00034 0.00198 0.00164 1.84080 R7 2.54840 0.00002 0.00025 -0.00003 0.00022 2.54863 R8 2.54826 -0.00015 -0.00040 -0.00021 -0.00060 2.54765 R9 2.71699 -0.00002 0.00004 0.00023 0.00027 2.71726 R10 2.49621 0.00005 -0.00030 0.00044 0.00013 2.49634 R11 2.56661 -0.00011 -0.00022 -0.00016 -0.00038 2.56623 R12 2.48966 0.00008 0.00023 0.00022 0.00046 2.49012 R13 2.46094 -0.00002 -0.00037 0.00013 -0.00024 2.46070 R14 2.59979 0.00001 0.00004 -0.00009 -0.00005 2.59974 R15 2.19707 -0.00010 -0.00007 0.00006 -0.00001 2.19706 R16 2.04280 0.00008 -0.00113 0.00149 0.00036 2.04316 R17 2.04266 0.00007 -0.00124 0.00154 0.00030 2.04296 R18 2.93925 -0.00032 0.00175 -0.00164 0.00011 2.93936 R19 2.06255 -0.00003 -0.00115 0.00128 0.00014 2.06268 R20 2.06322 -0.00007 -0.00127 0.00114 -0.00013 2.06309 R21 2.95463 -0.00002 -0.00213 0.00140 -0.00073 2.95390 R22 2.87383 -0.00052 0.00020 -0.00086 -0.00066 2.87317 R23 2.89739 -0.00026 0.00049 -0.00095 -0.00046 2.89693 R24 2.83805 0.00003 0.00043 -0.00053 -0.00010 2.83795 R25 2.06715 0.00015 -0.00165 0.00154 -0.00010 2.06705 R26 2.06342 0.00006 -0.00115 0.00153 0.00038 2.06380 R27 2.06608 0.00004 -0.00151 0.00165 0.00013 2.06622 R28 2.06581 0.00000 -0.00143 0.00144 0.00000 2.06581 R29 2.59155 0.00010 -0.00061 0.00069 0.00008 2.59163 R30 2.04229 0.00000 -0.00125 0.00147 0.00022 2.04252 R31 2.77250 -0.00006 -0.00048 0.00024 -0.00024 2.77225 R32 2.70313 -0.00030 0.00170 -0.00225 -0.00055 2.70258 R33 2.64924 0.00024 -0.00064 0.00105 0.00041 2.64965 R34 2.64915 -0.00012 -0.00022 -0.00011 -0.00033 2.64882 R35 2.61825 0.00010 -0.00036 0.00064 0.00028 2.61852 R36 2.05183 0.00005 -0.00105 0.00133 0.00028 2.05212 R37 2.64966 -0.00002 -0.00011 0.00003 -0.00007 2.64959 R38 2.05077 0.00007 -0.00121 0.00145 0.00025 2.05102 R39 2.64770 0.00002 0.00002 0.00002 0.00004 2.64773 R40 2.62019 0.00007 -0.00056 0.00076 0.00020 2.62039 R41 2.05080 0.00007 -0.00124 0.00148 0.00024 2.05104 R42 2.04935 0.00015 -0.00112 0.00160 0.00048 2.04982 R43 2.63528 -0.00006 -0.00013 -0.00005 -0.00018 2.63510 R44 2.63829 -0.00007 -0.00060 0.00105 0.00044 2.63873 R45 2.62257 0.00012 -0.00008 0.00034 0.00026 2.62283 R46 2.04645 0.00002 -0.00148 0.00164 0.00015 2.04661 R47 2.62344 0.00018 -0.00048 0.00064 0.00016 2.62361 R48 2.62964 0.00013 -0.00004 0.00036 0.00032 2.62996 R49 2.04962 0.00004 -0.00151 0.00166 0.00016 2.04978 R50 2.61936 0.00009 -0.00060 0.00076 0.00016 2.61952 R51 2.05046 -0.00000 -0.00145 0.00155 0.00010 2.05057 A1 1.56237 0.00008 -0.00053 0.00066 0.00013 1.56250 A2 1.86061 -0.00008 -0.00006 -0.00002 -0.00008 1.86053 A3 1.91545 0.00001 0.00029 -0.00041 -0.00007 1.91538 A4 2.10305 -0.00019 -0.00248 0.00070 -0.00178 2.10127 A5 2.25750 0.00020 0.00307 -0.00023 0.00286 2.26036 A6 1.78262 -0.00005 -0.00029 0.00048 0.00021 1.78283 A7 1.78334 -0.00006 0.00004 0.00006 0.00011 1.78346 A8 1.96371 0.00012 -0.00074 0.00105 0.00032 1.96403 A9 2.01504 0.00006 0.00021 -0.00044 -0.00021 2.01483 A10 2.11990 -0.00002 -0.00037 0.00054 0.00017 2.12008 A11 2.14824 -0.00004 0.00010 -0.00010 -0.00000 2.14824 A12 1.92810 0.00005 -0.00027 0.00032 0.00007 1.92816 A13 2.14307 -0.00001 0.00016 0.00004 0.00018 2.14325 A14 2.21199 -0.00005 0.00019 -0.00039 -0.00021 2.21177 A15 1.94359 -0.00038 -0.00182 -0.00097 -0.00279 1.94080 A16 1.90904 0.00013 0.00075 0.00193 0.00267 1.91171 A17 1.86239 0.00009 -0.00146 -0.00075 -0.00222 1.86017 A18 1.92751 0.00008 0.00210 -0.00034 0.00177 1.92928 A19 1.92154 0.00007 0.00034 -0.00095 -0.00061 1.92092 A20 1.89818 0.00002 0.00001 0.00114 0.00114 1.89932 A21 1.92411 -0.00027 -0.00067 -0.00139 -0.00206 1.92205 A22 1.92678 0.00024 0.00215 -0.00066 0.00148 1.92826 A23 1.86718 0.00025 0.00045 0.00031 0.00076 1.86793 A24 1.91317 0.00033 -0.00048 0.00227 0.00178 1.91496 A25 1.89842 -0.00003 -0.00098 -0.00029 -0.00126 1.89716 A26 1.93362 -0.00053 -0.00050 -0.00031 -0.00082 1.93280 A27 1.93608 -0.00000 -0.00005 0.00038 0.00033 1.93641 A28 1.91531 0.00026 0.00098 -0.00063 0.00034 1.91565 A29 1.89112 -0.00015 -0.00116 0.00087 -0.00030 1.89083 A30 1.91625 -0.00020 0.00084 -0.00165 -0.00082 1.91543 A31 1.91157 0.00004 -0.00014 -0.00022 -0.00036 1.91121 A32 1.89283 0.00006 -0.00050 0.00132 0.00082 1.89365 A33 1.91685 -0.00011 0.00144 -0.00216 -0.00073 1.91612 A34 1.93360 0.00002 0.00052 -0.00019 0.00033 1.93393 A35 1.92696 -0.00003 0.00017 -0.00025 -0.00008 1.92689 A36 1.89989 0.00005 -0.00093 0.00103 0.00010 1.89999 A37 1.89158 0.00006 -0.00090 0.00116 0.00025 1.89183 A38 1.89416 0.00001 -0.00037 0.00049 0.00012 1.89429 A39 1.98117 -0.00011 0.00050 -0.00083 -0.00033 1.98084 A40 2.14453 0.00012 -0.00079 0.00100 0.00022 2.14475 A41 2.15749 -0.00001 0.00029 -0.00017 0.00011 2.15760 A42 1.92747 -0.00009 0.00033 -0.00063 -0.00029 1.92718 A43 2.11017 0.00008 0.00076 0.00038 0.00114 2.11131 A44 2.24523 0.00000 -0.00115 0.00026 -0.00089 2.24434 A45 1.98996 -0.00000 0.00042 -0.00024 0.00018 1.99014 A46 2.08375 -0.00027 0.00128 -0.00199 -0.00071 2.08304 A47 2.20940 0.00027 -0.00172 0.00227 0.00054 2.20994 A48 2.11698 0.00034 -0.00199 0.00270 0.00071 2.11769 A49 2.09081 -0.00040 0.00159 -0.00287 -0.00128 2.08952 A50 2.07540 0.00006 0.00040 0.00017 0.00057 2.07597 A51 2.10852 -0.00006 -0.00012 -0.00017 -0.00028 2.10824 A52 2.09588 0.00005 -0.00104 0.00069 -0.00034 2.09553 A53 2.07859 0.00001 0.00115 -0.00056 0.00059 2.07919 A54 2.09142 -0.00007 -0.00001 -0.00039 -0.00040 2.09102 A55 2.10429 0.00006 0.00004 0.00037 0.00041 2.10470 A56 2.08743 0.00001 -0.00003 0.00001 -0.00003 2.08741 A57 2.09394 -0.00004 0.00005 -0.00057 -0.00051 2.09343 A58 2.09781 -0.00007 0.00008 -0.00017 -0.00008 2.09773 A59 2.09143 0.00011 -0.00014 0.00073 0.00059 2.09202 A60 2.09248 -0.00002 0.00016 -0.00033 -0.00017 2.09232 A61 2.08787 -0.00001 0.00002 -0.00006 -0.00004 2.08783 A62 2.10283 0.00003 -0.00018 0.00039 0.00021 2.10303 A63 2.10707 -0.00002 -0.00032 -0.00002 -0.00034 2.10673 A64 2.07965 -0.00005 0.00039 -0.00068 -0.00029 2.07936 A65 2.09645 0.00007 -0.00006 0.00069 0.00063 2.09708 A66 2.09702 0.00047 0.00140 -0.00105 0.00039 2.09741 A67 2.13859 -0.00068 -0.00164 0.00085 -0.00075 2.13785 A68 2.04664 0.00021 0.00017 0.00014 0.00033 2.04697 A69 2.09513 -0.00015 0.00002 -0.00040 -0.00039 2.09474 A70 2.08473 0.00004 0.00009 -0.00005 0.00004 2.08478 A71 2.10325 0.00011 -0.00011 0.00044 0.00034 2.10358 A72 2.07435 -0.00003 0.00013 -0.00031 -0.00018 2.07417 A73 2.07676 0.00000 0.00024 -0.00032 -0.00008 2.07668 A74 2.13207 0.00003 -0.00036 0.00063 0.00026 2.13233 A75 2.06591 0.00001 0.00028 -0.00023 0.00006 2.06597 A76 2.09527 -0.00002 -0.00027 0.00021 -0.00005 2.09521 A77 2.12201 0.00001 -0.00001 0.00001 -0.00000 2.12201 A78 2.08187 -0.00008 -0.00004 -0.00021 -0.00025 2.08163 A79 2.12257 -0.00001 0.00065 -0.00077 -0.00012 2.12245 A80 2.07874 0.00009 -0.00061 0.00098 0.00037 2.07911 A81 2.08548 -0.00025 -0.00118 0.00095 -0.00023 2.08525 A82 2.05289 0.00026 0.00131 -0.00106 0.00025 2.05314 A83 2.14475 -0.00001 -0.00006 0.00006 -0.00001 2.14473 A84 3.14591 -0.00013 -0.00012 -0.00361 -0.00372 3.14219 A85 3.14072 0.00009 0.00870 -0.02394 -0.01523 3.12549 D1 -0.00199 0.00006 0.00198 -0.00168 0.00030 -0.00169 D2 3.14089 -0.00001 0.00238 -0.00326 -0.00089 3.14000 D3 0.00916 -0.00006 -0.00093 0.00039 -0.00055 0.00862 D4 -3.10761 -0.00000 0.00147 -0.00026 0.00122 -3.10639 D5 1.17089 0.00019 0.00213 0.00403 0.00615 1.17705 D6 -0.94545 -0.00020 0.00176 0.00254 0.00430 -0.94115 D7 -3.05081 0.00015 0.00087 0.00310 0.00397 -3.04683 D8 0.01938 -0.00036 -0.00706 -0.00074 -0.00780 0.01158 D9 3.04399 -0.00017 0.00145 -0.00036 0.00094 3.04493 D10 -0.02034 0.00021 0.00528 -0.00034 0.00493 -0.01542 D11 3.12946 0.00006 -0.00338 0.00283 -0.00054 3.12892 D12 -3.03152 0.00003 -0.00348 -0.00085 -0.00442 -3.03594 D13 0.11828 -0.00011 -0.01214 0.00232 -0.00988 0.10840 D14 -1.54256 -0.00026 -0.02626 -0.00359 -0.02984 -1.57240 D15 2.60528 -0.00020 -0.02823 -0.00384 -0.03206 2.57322 D16 0.55481 -0.00034 -0.02779 -0.00578 -0.03356 0.52125 D17 1.45650 -0.00005 -0.01636 -0.00311 -0.01949 1.43702 D18 -0.67884 0.00001 -0.01834 -0.00336 -0.02170 -0.70054 D19 -2.72931 -0.00013 -0.01790 -0.00530 -0.02321 -2.75252 D20 -0.01302 0.00041 0.00693 0.00162 0.00853 -0.00449 D21 3.12554 0.00007 0.00193 -0.00019 0.00174 3.12728 D22 0.00144 -0.00029 -0.00396 -0.00183 -0.00576 -0.00432 D23 -3.13706 0.00006 0.00113 0.00002 0.00115 -3.13591 D24 0.01129 0.00004 -0.00092 0.00122 0.00029 0.01159 D25 -3.13891 0.00019 0.00818 -0.00209 0.00603 -3.13288 D26 -0.00585 -0.00005 -0.00246 0.00250 0.00003 -0.00581 D27 3.13445 0.00002 -0.00284 0.00409 0.00124 3.13569 D28 0.01330 0.00000 0.00174 -0.00221 -0.00047 0.01283 D29 -3.14033 0.00002 -0.00078 0.00121 0.00042 -3.13991 D30 0.88725 -0.00008 -0.00717 0.00099 -0.00618 0.88107 D31 3.01168 0.00026 -0.00525 0.00075 -0.00450 3.00718 D32 -1.15493 -0.00021 -0.00678 0.00158 -0.00519 -1.16012 D33 3.01191 -0.00012 -0.00600 0.00254 -0.00346 3.00844 D34 -1.14685 0.00022 -0.00408 0.00230 -0.00178 -1.14862 D35 0.96973 -0.00025 -0.00561 0.00314 -0.00247 0.96726 D36 -1.17485 -0.00000 -0.00444 0.00313 -0.00131 -1.17616 D37 0.94958 0.00033 -0.00251 0.00289 0.00037 0.94995 D38 3.06615 -0.00013 -0.00405 0.00373 -0.00032 3.06584 D39 -1.02009 -0.00002 -0.00451 0.00317 -0.00134 -1.02143 D40 1.10037 -0.00010 -0.00284 0.00092 -0.00192 1.09845 D41 -3.11896 0.00003 -0.00356 0.00265 -0.00091 -3.11988 D42 3.14026 -0.00005 -0.00474 0.00384 -0.00091 3.13936 D43 -1.02246 -0.00013 -0.00308 0.00159 -0.00149 -1.02395 D44 1.04139 -0.00000 -0.00380 0.00333 -0.00048 1.04091 D45 1.04504 0.00011 -0.00292 0.00293 0.00002 1.04507 D46 -3.11768 0.00003 -0.00125 0.00068 -0.00056 -3.11824 D47 -1.05383 0.00016 -0.00198 0.00242 0.00045 -1.05338 D48 -0.05019 0.00002 0.00297 -0.00438 -0.00141 -0.05161 D49 3.13917 -0.00005 0.00232 -0.00313 -0.00081 3.13836 D50 2.02799 -0.00018 0.00192 -0.00602 -0.00410 2.02388 D51 -1.06583 -0.00025 0.00128 -0.00477 -0.00350 -1.06933 D52 -2.15119 -0.00012 0.00036 -0.00359 -0.00321 -2.15440 D53 1.03818 -0.00019 -0.00028 -0.00234 -0.00261 1.03557 D54 1.00159 0.00010 -0.00126 -0.00224 -0.00350 0.99809 D55 3.10100 0.00011 -0.00115 -0.00248 -0.00363 3.09737 D56 -1.08332 0.00011 -0.00115 -0.00215 -0.00331 -1.08662 D57 -1.11832 -0.00008 -0.00301 -0.00059 -0.00360 -1.12192 D58 0.98109 -0.00008 -0.00290 -0.00083 -0.00373 0.97736 D59 3.07996 -0.00007 -0.00290 -0.00050 -0.00341 3.07655 D60 3.08827 -0.00006 -0.00282 -0.00107 -0.00389 3.08438 D61 -1.09551 -0.00006 -0.00271 -0.00131 -0.00402 -1.09953 D62 1.00336 -0.00005 -0.00272 -0.00098 -0.00370 0.99967 D63 2.35337 -0.00001 0.00307 -0.00115 0.00192 2.35530 D64 -0.78681 -0.00009 0.00350 -0.00289 0.00061 -0.78620 D65 -1.79749 0.00002 0.00418 -0.00216 0.00202 -1.79547 D66 1.34551 -0.00006 0.00461 -0.00390 0.00071 1.34622 D67 0.29059 -0.00001 0.00422 -0.00261 0.00160 0.29219 D68 -2.84959 -0.00009 0.00464 -0.00435 0.00029 -2.84930 D69 -0.01451 0.00004 -0.00022 0.00091 0.00069 -0.01381 D70 3.14016 0.00003 0.00251 -0.00277 -0.00026 3.13989 D71 3.09982 -0.00002 -0.00284 0.00163 -0.00120 3.09862 D72 -0.02870 -0.00003 -0.00010 -0.00206 -0.00216 -0.03086 D73 2.88189 -0.00010 -0.01179 -0.00731 -0.01910 2.86279 D74 -0.25878 -0.00009 -0.01149 -0.00738 -0.01887 -0.27766 D75 -0.27341 -0.00008 -0.01466 -0.00343 -0.01809 -0.29150 D76 2.86911 -0.00008 -0.01435 -0.00351 -0.01786 2.85125 D77 3.13144 -0.00002 -0.00124 0.00006 -0.00118 3.13026 D78 -0.03125 -0.00005 -0.00117 -0.00185 -0.00302 -0.03427 D79 -0.01107 -0.00002 -0.00154 0.00013 -0.00141 -0.01248 D80 3.10943 -0.00005 -0.00148 -0.00177 -0.00325 3.10618 D81 -3.13477 0.00002 0.00078 0.00050 0.00127 -3.13350 D82 -0.00022 0.00003 0.00127 0.00035 0.00162 0.00140 D83 0.00772 0.00003 0.00108 0.00042 0.00150 0.00922 D84 -3.14092 0.00003 0.00157 0.00027 0.00184 -3.13907 D85 0.00636 0.00000 0.00081 -0.00038 0.00043 0.00679 D86 3.13820 -0.00001 0.00082 -0.00149 -0.00067 3.13752 D87 -3.11435 0.00003 0.00078 0.00149 0.00227 -3.11208 D88 0.01749 0.00002 0.00078 0.00038 0.00116 0.01865 D89 3.14037 0.00001 0.00066 -0.00095 -0.00029 3.14008 D90 0.00180 0.00002 0.00040 0.00008 0.00048 0.00228 D91 0.00844 0.00003 0.00065 0.00015 0.00080 0.00924 D92 -3.13013 0.00003 0.00039 0.00118 0.00157 -3.12856 D93 3.13953 -0.00001 -0.00112 0.00149 0.00038 3.13990 D94 0.00029 -0.00002 -0.00056 0.00041 -0.00015 0.00014 D95 -0.00510 -0.00001 -0.00086 0.00046 -0.00039 -0.00549 D96 3.13885 -0.00002 -0.00030 -0.00062 -0.00092 3.13793 D97 0.00027 -0.00001 0.00011 -0.00072 -0.00061 -0.00034 D98 -3.13421 -0.00001 -0.00039 -0.00056 -0.00095 -3.13516 D99 3.13949 0.00000 -0.00045 0.00037 -0.00008 3.13941 D100 0.00501 -0.00000 -0.00095 0.00053 -0.00042 0.00458 D101 -3.09818 -0.00000 0.00123 -0.00042 0.00083 -3.09736 D102 0.03084 -0.00005 0.00099 -0.00133 -0.00032 0.03052 D103 -0.00190 0.00004 0.00181 -0.00159 0.00022 -0.00168 D104 3.12713 -0.00001 0.00158 -0.00249 -0.00092 3.12621 D105 -0.03197 -0.00011 -0.00592 0.00352 -0.00238 -0.03435 D106 3.09681 0.00002 -0.00103 -0.00112 -0.00214 3.09468 D107 -3.12709 -0.00018 -0.00657 0.00477 -0.00180 -3.12889 D108 0.00169 -0.00006 -0.00168 0.00012 -0.00155 0.00014 D109 3.14109 -0.00001 -0.00097 0.00126 0.00029 3.14139 D110 0.00122 0.00000 -0.00059 0.00160 0.00101 0.00223 D111 0.01220 0.00005 -0.00073 0.00218 0.00145 0.01365 D112 -3.12768 0.00006 -0.00035 0.00252 0.00218 -3.12550 D113 -3.14006 -0.00002 -0.00050 0.00027 -0.00022 -3.14029 D114 -0.00012 -0.00001 0.00095 -0.00140 -0.00044 -0.00056 D115 -0.00019 -0.00003 -0.00088 -0.00007 -0.00095 -0.00113 D116 3.13975 -0.00002 0.00057 -0.00174 -0.00117 3.13859 D117 -0.00007 0.00001 0.00103 -0.00139 -0.00035 -0.00043 D118 3.14053 0.00005 0.00240 -0.00211 0.00029 3.14083 D119 -3.13999 0.00000 -0.00043 0.00031 -0.00013 -3.14012 D120 0.00062 0.00004 0.00093 -0.00041 0.00052 0.00114 D121 3.12830 0.00015 0.00503 -0.00317 0.00187 3.13017 D122 -0.00071 0.00003 0.00025 0.00138 0.00163 0.00092 D123 -0.01233 0.00011 0.00369 -0.00246 0.00124 -0.01109 D124 -3.14134 -0.00000 -0.00108 0.00209 0.00100 -3.14034 Item Value Threshold Converged? Maximum Force 0.001236 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.080210 0.000006 NO RMS Displacement 0.015320 0.000004 NO Predicted change in Energy=-3.256617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.006653 7.940208 6.673249 2 9 0 -2.061627 10.784790 2.827902 3 9 0 2.417952 9.558020 0.017869 4 8 0 1.038965 8.388070 4.447036 5 7 0 1.102005 11.101507 5.122697 6 7 0 2.073738 10.777665 6.000071 7 7 0 2.811202 12.337093 4.532152 8 7 0 -0.525167 7.367423 6.469550 9 7 0 3.835193 4.347539 11.938875 10 6 0 3.072568 11.546630 5.604992 11 6 0 1.563035 12.021329 4.251539 12 6 0 -0.147923 10.390690 5.126393 13 6 0 -0.097995 9.160114 4.176344 14 6 0 -1.394503 8.304873 4.352491 15 6 0 -1.376099 7.084268 3.425219 16 6 0 -1.516242 7.855584 5.780306 17 6 0 -2.209956 7.271529 8.038661 18 6 0 -0.888958 7.036941 7.754479 19 6 0 3.031251 4.814240 11.240606 20 6 0 0.115355 6.474629 8.664033 21 6 0 -0.098937 6.429759 10.048969 22 6 0 0.851705 5.883941 10.896570 23 6 0 2.047273 5.376550 10.368307 24 6 0 2.276203 5.426267 8.986910 25 6 0 1.316883 5.971049 8.146844 26 6 0 0.030375 9.654724 2.744370 27 6 0 1.172339 9.359446 2.000612 28 6 0 1.309571 9.856619 0.712059 29 6 0 0.339489 10.654208 0.120183 30 6 0 -0.804530 10.957323 0.852453 31 6 0 -0.938402 10.457223 2.138339 32 1 0 4.024709 11.542739 6.117237 33 1 0 0.959716 12.421773 3.448794 34 1 0 0.909678 8.003221 5.332513 35 1 0 -2.256726 8.933435 4.111742 36 1 0 -2.749627 7.066925 8.952519 37 1 0 -1.008788 6.844620 10.472422 38 1 0 0.684051 5.854309 11.968488 39 1 0 3.204518 5.035475 8.582526 40 1 0 1.486952 6.006342 7.076120 41 1 0 1.952725 8.751755 2.441787 42 1 0 0.483664 11.026541 -0.888352 43 1 0 -1.595318 11.576444 0.441585 44 1 0 -0.953350 11.067211 4.834787 45 1 0 -0.317317 10.063700 6.154148 46 1 0 -0.485478 6.483701 3.622279 47 1 0 -2.262637 6.463854 3.582217 48 1 0 -1.354237 7.400713 2.379068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.875594 0.000000 3 F 8.737147 5.428433 0.000000 4 O 4.639357 4.240229 4.784131 0.000000 5 N 5.411016 3.921092 5.493026 2.797005 0.000000 6 N 5.857875 5.211904 6.114961 3.031969 1.348674 7 N 7.600286 5.390601 5.315697 4.329302 2.190153 8 N 2.554868 5.225007 7.421916 2.752960 4.290115 9 N 9.351200 12.618261 13.086943 8.959488 9.977309 10 C 7.148733 5.886645 5.966492 3.931018 2.076984 11 C 6.588040 4.085823 4.972196 3.676063 1.348160 12 C 4.070622 3.016726 5.777029 2.425019 1.437913 13 C 4.022810 2.883353 4.876600 1.400715 2.470748 14 C 2.849198 2.986538 5.907126 2.436725 3.827131 15 C 3.733770 3.810590 5.667831 2.928574 5.016039 16 C 1.739493 4.194566 7.182050 2.930909 4.221811 17 C 1.716452 6.286256 9.538274 4.970102 5.843001 18 C 2.543537 6.300213 8.783316 4.059756 5.235543 19 C 8.190770 11.504714 12.199566 7.930577 8.982234 20 C 3.982220 7.574772 9.463900 4.722010 5.909530 21 C 4.704440 8.658075 10.804800 6.042471 6.894610 22 C 6.078783 9.879738 11.588707 6.921142 7.786094 23 C 6.765203 10.148390 11.169318 6.719180 7.822090 24 C 6.291382 9.244669 9.875989 5.559989 6.965575 25 C 4.974136 7.929538 8.953152 4.428069 5.959298 26 C 5.253494 2.379180 3.625422 2.349626 2.982954 27 C 6.427422 3.629677 2.349947 2.635594 3.575912 28 C 7.605143 4.086963 1.341480 4.022427 4.587653 29 C 7.842521 3.621347 2.352042 4.934198 5.080025 30 C 6.916213 2.347863 3.610951 4.787543 4.678745 31 C 5.583765 1.358099 4.070635 3.677154 3.672160 32 H 7.920065 6.959719 6.612342 4.653619 3.118652 33 H 6.798060 3.491952 4.700934 4.156144 2.136656 34 H 4.139951 4.779001 5.739140 0.974111 3.111332 35 H 2.847843 2.261377 6.245199 3.357294 4.123547 36 H 2.454334 7.197693 10.617786 6.033094 6.766126 37 H 4.430066 8.664415 11.331494 6.548343 7.155144 38 H 6.783202 10.742379 12.630961 7.944693 8.635545 39 H 7.117686 9.690335 9.717276 5.747328 7.292991 40 H 4.908628 7.312546 7.956135 3.575668 5.470352 41 H 6.569574 4.516341 2.596513 2.233439 3.665016 42 H 8.881755 4.510820 2.592153 5.977981 6.043234 43 H 7.351715 2.557082 4.512195 5.757501 5.423461 44 H 4.168230 2.309897 6.070093 3.361171 2.075706 45 H 3.465720 3.824461 6.737308 2.749812 2.038482 46 H 4.217364 4.649156 5.556358 2.575028 5.108375 47 H 3.505376 4.390887 6.647281 3.918047 5.933104 48 H 4.632659 3.486235 4.945568 3.313425 5.220776 6 7 8 9 10 6 N 0.000000 7 N 2.265051 0.000000 8 N 4.313290 6.291462 0.000000 9 N 8.928530 10.942627 7.618790 0.000000 10 C 1.321006 1.357988 5.581839 9.619074 0.000000 11 C 2.205647 1.317715 5.562283 11.097067 2.082273 12 C 2.418437 3.591383 3.329644 9.939558 3.454970 13 C 3.264793 4.322410 2.941939 9.944231 4.217696 14 C 4.567047 5.829154 2.473155 10.028133 5.659724 15 C 5.672074 6.808155 3.173675 10.350343 6.667438 16 C 4.634092 6.353628 1.302147 8.881003 5.891666 17 C 5.899057 7.947803 2.304304 7.765643 7.218330 18 C 5.084145 7.222617 1.375721 6.860004 6.375836 19 C 7.996404 10.081920 6.475325 1.162632 8.779916 20 C 5.426609 7.662149 2.454202 5.393172 6.620275 21 C 6.326008 8.590738 3.724665 4.835779 7.482629 22 C 7.029766 9.273005 4.867752 3.513991 8.062201 23 C 6.946526 9.115561 5.077533 2.592722 7.861951 24 C 6.131856 8.239576 4.237082 3.508305 7.037784 25 C 5.318366 7.471647 2.855928 4.832926 6.374209 26 C 4.004487 4.257261 4.406510 11.277490 4.584475 27 C 4.338149 4.238037 5.178908 11.444609 4.624522 28 C 5.421747 4.795910 6.535369 12.758140 5.468554 29 C 6.131553 5.329816 7.201738 13.844692 6.192678 30 C 5.900396 5.340175 6.672121 13.715868 6.161640 31 C 4.908018 4.829470 5.336385 12.496638 5.412242 32 H 2.098893 2.148509 6.185366 9.257337 1.081195 33 H 3.233133 2.146820 6.072585 12.064124 3.143121 34 H 3.081916 4.799877 1.938007 8.097326 4.160298 35 H 5.071477 6.119275 3.318123 10.927302 6.120454 36 H 6.763977 8.845176 3.347186 7.724845 8.072896 37 H 6.706171 8.946865 4.065734 5.643585 7.903052 38 H 7.860832 10.092095 5.830099 3.492983 8.865755 39 H 6.396912 8.359058 4.879877 3.483689 7.160884 40 H 4.926228 6.950096 2.503816 5.649093 5.947536 41 H 4.096381 4.238073 4.927392 10.636517 4.367063 42 H 7.073941 6.042917 8.279226 14.845187 7.009738 43 H 6.707964 6.060424 7.429497 14.626524 6.960662 44 H 3.256530 3.984476 4.067458 10.888168 4.126873 45 H 2.500126 4.193664 2.722607 9.131314 3.740585 46 H 5.535486 6.779246 2.981525 9.612345 6.498007 47 H 6.577167 7.819281 3.488829 10.559169 7.641377 48 H 6.022166 6.808414 4.173788 11.297875 6.869630 11 12 13 14 15 11 C 0.000000 12 C 2.520263 0.000000 13 C 3.309264 1.555444 0.000000 14 C 4.750712 2.550200 1.563138 0.000000 15 C 5.804816 3.915972 2.550858 1.532987 0.000000 16 C 5.401158 2.954093 2.507173 1.501778 2.482137 17 C 7.151108 4.739457 4.790055 3.914155 4.691933 18 C 6.567114 4.324767 4.235155 3.665618 4.356839 19 C 10.146173 8.864962 8.864682 8.900447 9.255163 20 C 7.234069 5.283914 5.234186 4.921267 5.480992 21 C 8.224232 6.318476 6.476308 6.135504 6.777433 22 C 9.073586 7.389519 7.536357 7.330166 7.888282 23 C 9.044469 7.578796 7.566897 7.524025 7.927311 24 C 8.150287 6.739842 6.536051 6.575583 6.857163 25 C 7.199991 5.549955 5.285535 5.214927 5.548437 26 C 3.197097 2.499494 1.520417 2.537405 3.008150 27 C 3.507840 3.546416 2.527309 3.637601 3.701415 28 C 4.156697 4.679301 3.803633 4.792981 4.718049 29 C 4.520419 5.036779 4.344669 5.141841 5.158582 30 C 4.276829 4.361051 3.844139 4.431007 4.684695 31 C 3.628943 3.091561 2.557780 3.121395 3.636545 32 H 3.125654 4.440703 5.142047 6.554843 7.502909 33 H 1.081087 2.857708 3.505210 4.827823 5.826280 34 H 4.211955 2.619354 1.921075 2.522040 3.115610 35 H 4.913777 2.756838 2.171561 1.093836 2.160147 36 H 8.077399 5.696975 5.850166 4.952690 5.695430 37 H 8.491876 6.472691 6.769908 6.303544 7.060837 38 H 9.917462 8.251376 8.500439 8.266140 8.873808 39 H 8.381770 7.201531 6.879947 7.052174 7.195653 40 H 6.645609 5.069197 4.568045 4.583033 4.763200 41 H 3.757283 3.782319 2.716780 3.880003 3.850808 42 H 5.345384 6.081148 5.428906 6.196888 6.132464 43 H 4.968789 5.044639 4.693512 5.102811 5.397200 44 H 2.753673 1.091525 2.191392 2.838615 4.246107 45 H 3.314808 1.091741 2.185470 2.738571 4.176732 46 H 5.937819 4.200103 2.760492 2.162453 1.092117 47 H 6.780065 4.719803 3.508344 2.176311 1.093394 48 H 5.776393 4.235912 2.811376 2.171066 1.093182 16 17 18 19 20 16 C 0.000000 17 C 2.433624 0.000000 18 C 2.227335 1.371432 0.000000 19 C 7.729446 6.615207 5.697501 0.000000 20 C 3.589572 2.536377 1.467013 4.230611 0.000000 21 C 4.718392 3.034192 2.501497 3.718598 1.402135 22 C 5.972496 4.412121 3.772539 2.452150 2.423911 23 C 6.316170 5.209817 4.267370 1.430143 2.800471 24 C 5.528700 4.942649 3.759175 2.454348 2.423340 25 C 4.144704 3.760524 2.481090 3.721375 1.401695 26 C 3.853029 6.223200 5.727055 10.228469 6.720316 27 C 4.876080 7.228925 6.538346 10.463840 7.337614 28 C 6.138117 8.529293 7.898088 11.800003 8.723411 29 C 6.581262 8.980226 8.536754 12.845801 9.514015 30 C 5.866093 8.197675 7.938167 12.663507 9.053260 31 C 4.512909 6.824902 6.575850 11.421587 7.717263 32 H 6.664140 7.797830 6.864904 8.515196 6.888756 33 H 5.693539 7.592016 7.138132 11.085041 7.954884 34 H 2.471316 4.194130 3.167761 7.041040 3.750543 35 H 2.119949 4.264365 4.328627 9.785252 5.691735 36 H 3.493731 1.080853 2.213207 6.612751 2.939754 37 H 4.826542 2.747407 2.727372 4.586334 2.161217 38 H 6.865857 5.082060 4.650897 2.668502 3.409932 39 H 6.171792 5.883217 4.631206 2.672893 3.408920 40 H 3.757393 4.024215 2.677173 4.598794 2.149893 41 H 4.897199 7.130496 6.264220 9.699817 6.875869 42 H 7.650201 10.052226 9.617668 13.863423 10.587899 43 H 6.507917 8.753607 8.636229 13.555493 9.826676 44 H 3.394908 5.123580 4.977130 9.798531 6.074296 45 H 2.540267 3.863896 3.471182 8.040012 4.400927 46 H 2.757103 4.806134 4.188550 8.555314 5.077438 47 H 2.706587 4.529349 4.429808 9.455020 5.610688 48 H 3.435342 5.725377 5.407760 10.220040 6.520592 21 22 23 24 25 21 C 0.000000 22 C 1.385664 0.000000 23 C 2.411938 1.402102 0.000000 24 C 2.788594 2.425997 1.401121 0.000000 25 C 2.415169 2.790157 2.412840 1.386648 0.000000 26 C 7.985881 9.019521 8.971904 7.867204 6.664179 27 C 8.658826 9.556151 9.308453 8.093007 7.019850 28 C 10.045155 10.941484 10.670442 9.435865 8.388905 29 C 10.799026 11.796115 11.653078 10.473827 9.344225 30 C 10.274853 11.373944 11.394265 10.307904 9.086884 31 C 8.916459 10.041215 10.122246 9.085545 7.830338 32 H 7.655425 8.058038 7.746207 6.978791 6.518846 33 H 8.977042 9.910816 9.934666 9.018922 7.988183 34 H 5.073268 5.954280 5.792474 4.675757 3.495139 35 H 6.795227 8.061987 8.385728 7.524289 6.150484 36 H 2.938425 4.260091 5.279401 5.286956 4.287955 37 H 1.085933 2.136408 3.391988 3.874227 3.402967 38 H 2.151456 1.085355 2.155739 3.407048 3.875445 39 H 3.873925 3.407407 2.155124 1.085363 2.151344 40 H 3.395903 3.874837 3.398396 2.147212 1.084720 41 H 8.214024 8.995552 8.615722 7.348615 6.378424 42 H 11.878334 12.863365 12.691715 11.493348 10.386867 43 H 11.001334 12.153157 12.257527 11.217661 9.963552 44 H 7.030198 8.177391 8.485706 7.713001 6.488031 45 H 5.331308 6.428652 6.731998 6.021351 4.836448 46 H 6.438531 7.420451 7.290371 6.125709 4.897245 47 H 6.819212 7.970896 8.112248 7.133607 5.821652 48 H 7.832364 8.928305 8.916022 7.793722 6.515064 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409853 1.387941 0.000000 29 C 2.825044 2.430238 1.388353 0.000000 30 C 2.444009 2.789174 2.387610 1.391717 0.000000 31 C 1.396355 2.383131 2.729172 2.396823 1.386191 32 H 5.558375 5.463459 6.279404 7.094715 7.168139 33 H 3.002740 3.394155 3.767244 3.819505 3.463837 34 H 3.193606 3.606924 4.994355 5.875476 5.633486 35 H 2.760578 4.049302 5.012842 5.062996 4.102190 36 H 7.277790 8.304606 9.600242 10.021047 9.194002 37 H 8.288506 9.102375 10.474330 11.113039 10.464217 38 H 9.997740 10.577475 11.963150 12.788279 12.321642 39 H 8.093004 8.133146 9.422234 10.554136 10.530659 40 H 5.847766 6.091229 7.440253 8.444192 8.276299 41 H 2.145306 1.083017 2.150890 3.407594 3.872075 42 H 3.909478 3.405817 2.147593 1.084694 2.166711 43 H 3.411554 3.873703 3.386641 2.167325 1.085113 44 H 2.707891 3.932883 4.856256 4.906067 3.986628 45 H 3.451773 4.468435 5.683835 6.098264 5.398510 46 H 3.330497 3.694329 4.802931 5.508027 5.271339 47 H 4.017654 4.762876 5.701695 6.026259 5.456093 48 H 2.670423 3.219231 3.988265 4.307725 3.909246 31 32 33 34 35 31 C 0.000000 32 H 6.453095 0.000000 33 H 3.029785 4.157820 0.000000 34 H 4.431734 4.779895 4.803592 0.000000 35 H 2.820324 7.091325 4.790981 3.518762 0.000000 36 H 7.823535 8.600195 8.527872 5.231788 5.211519 37 H 9.083655 8.147149 9.182101 5.607275 6.810193 38 H 10.975017 8.817901 10.760704 6.978890 8.936310 39 H 9.385450 7.006771 9.271015 4.963506 8.062703 40 H 7.076324 6.165335 7.388723 2.713105 5.600940 41 H 3.370358 5.058818 3.933085 3.162996 4.532243 42 H 3.392234 7.866621 4.580844 6.929726 6.073859 43 H 2.136157 7.987419 4.035602 6.554700 4.570887 44 H 2.764622 5.162546 2.723166 3.620309 2.602802 45 H 4.082564 4.587167 3.809233 2.534990 3.034836 46 H 4.265688 7.222220 6.113867 2.679608 3.062366 47 H 4.448076 8.470662 6.774818 3.936593 2.525720 48 H 3.094046 7.750054 5.631139 3.769770 2.483120 36 37 38 39 40 36 H 0.000000 37 H 2.321646 0.000000 38 H 4.728282 2.466705 0.000000 39 H 6.302025 4.959502 4.299765 0.000000 40 H 4.753347 4.297243 4.960144 2.482312 0.000000 41 H 8.206119 8.769197 10.038066 7.286041 5.406596 42 H 11.089430 12.197665 13.859671 11.532278 9.467935 43 H 9.700731 11.106388 13.069348 11.493372 9.194753 44 H 6.015365 7.043882 8.985829 8.228928 6.049053 45 H 4.767355 5.430294 7.247638 6.601771 4.535149 46 H 5.820479 6.879577 8.451222 6.349605 4.005917 47 H 5.425956 7.013704 8.909773 7.545405 5.145492 48 H 6.728208 8.119788 9.924866 8.053539 5.663826 41 42 43 44 45 41 H 0.000000 42 H 4.292157 0.000000 43 H 4.956640 2.528496 0.000000 44 H 4.419621 5.900930 4.468966 0.000000 45 H 4.544878 7.153002 6.046078 1.775468 0.000000 46 H 3.533052 6.474752 6.106110 4.764204 4.388056 47 H 4.929944 6.953148 6.037173 4.947126 4.833011 48 H 3.572848 5.215413 4.609630 4.431080 4.734758 46 47 48 46 H 0.000000 47 H 1.777721 0.000000 48 H 1.772351 1.774955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343372 0.0742237 0.0660344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.5823411794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.5279751810 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.011716 0.004184 -0.007608 Rot= 1.000000 -0.000236 0.000090 -0.000335 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24252305 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000046875 -0.000058593 -0.000010783 2 9 0.000030670 -0.000150384 0.000015145 3 9 -0.000069067 0.000000997 0.000027495 4 8 0.000174242 0.000244189 -0.000513210 5 7 0.000154858 0.000094198 -0.000018444 6 7 0.000028073 -0.000201696 0.000039005 7 7 0.000107491 -0.000103979 -0.000144104 8 7 0.000097097 -0.000185588 -0.000060006 9 7 -0.000251155 0.000301383 0.000364880 10 6 -0.000230524 0.000255819 0.000089645 11 6 -0.000015907 -0.000011509 -0.000002348 12 6 -0.000174317 -0.000028555 -0.000054218 13 6 0.000145130 0.000272587 0.000132403 14 6 0.000045344 -0.000065540 -0.000035218 15 6 0.000104773 -0.000006013 0.000033181 16 6 -0.000262764 0.000194113 0.000019115 17 6 -0.000016218 -0.000020861 0.000042146 18 6 0.000000004 0.000068795 0.000039830 19 6 0.000472733 -0.000586760 -0.000881089 20 6 -0.000037380 0.000039356 0.000083099 21 6 -0.000089974 0.000019681 0.000004877 22 6 -0.000034119 0.000041559 -0.000092479 23 6 -0.000243420 0.000262229 0.000562266 24 6 0.000139463 -0.000031711 -0.000058381 25 6 0.000021859 -0.000092639 0.000021256 26 6 -0.000060205 -0.000104266 0.000013581 27 6 -0.000022224 -0.000090975 -0.000051708 28 6 0.000127171 -0.000022780 -0.000063140 29 6 -0.000047224 0.000016960 -0.000031730 30 6 -0.000021469 -0.000001905 0.000020694 31 6 -0.000097541 0.000041404 0.000160615 32 1 -0.000053909 -0.000012396 -0.000026476 33 1 0.000057985 0.000006638 0.000056568 34 1 -0.000175134 -0.000226847 0.000472587 35 1 -0.000035548 0.000100001 -0.000077595 36 1 0.000033244 -0.000012853 -0.000049929 37 1 0.000012800 0.000020315 -0.000033194 38 1 0.000005659 0.000016849 -0.000031900 39 1 -0.000006651 0.000016077 0.000037580 40 1 -0.000009897 0.000010929 0.000005665 41 1 -0.000013868 0.000047067 0.000018398 42 1 0.000025486 0.000009088 0.000030682 43 1 0.000047922 -0.000026653 -0.000005257 44 1 0.000033130 -0.000012248 0.000042612 45 1 0.000095146 -0.000081888 -0.000072767 46 1 -0.000036200 0.000036138 -0.000013344 47 1 0.000004924 0.000028444 -0.000002450 48 1 -0.000007361 -0.000008176 -0.000003554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881089 RMS 0.000157427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924833 RMS 0.000094125 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 10 11 12 13 14 DE= -3.17D-05 DEPred=-3.26D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 1.1949D+00 2.4976D-01 Trust test= 9.72D-01 RLast= 8.33D-02 DXMaxT set to 7.10D-01 ITU= 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00204 0.00308 0.00406 0.00475 0.00779 Eigenvalues --- 0.00911 0.01090 0.01220 0.01293 0.01640 Eigenvalues --- 0.01728 0.01796 0.01824 0.02024 0.02041 Eigenvalues --- 0.02119 0.02149 0.02154 0.02169 0.02175 Eigenvalues --- 0.02181 0.02198 0.02213 0.02219 0.02224 Eigenvalues --- 0.02263 0.02264 0.02326 0.02328 0.02343 Eigenvalues --- 0.02358 0.02383 0.02486 0.02519 0.02644 Eigenvalues --- 0.02891 0.03785 0.04391 0.04714 0.05145 Eigenvalues --- 0.05394 0.05600 0.05720 0.05771 0.06186 Eigenvalues --- 0.06437 0.07645 0.09020 0.09387 0.12500 Eigenvalues --- 0.15807 0.15895 0.15964 0.15990 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16036 0.16383 0.16782 Eigenvalues --- 0.17732 0.19306 0.20678 0.22012 0.22281 Eigenvalues --- 0.22453 0.22977 0.23255 0.23445 0.23748 Eigenvalues --- 0.23834 0.24148 0.24289 0.24576 0.24955 Eigenvalues --- 0.24991 0.24999 0.25161 0.25435 0.25520 Eigenvalues --- 0.26909 0.27299 0.28393 0.29231 0.29704 Eigenvalues --- 0.31762 0.31906 0.32588 0.34604 0.35748 Eigenvalues --- 0.36832 0.38335 0.39031 0.42017 0.42473 Eigenvalues --- 0.42712 0.43572 0.44401 0.45820 0.45899 Eigenvalues --- 0.46390 0.46653 0.46703 0.47247 0.47337 Eigenvalues --- 0.47667 0.47913 0.48502 0.49204 0.49704 Eigenvalues --- 0.49876 0.50513 0.50632 0.51601 0.52387 Eigenvalues --- 0.52732 0.54465 0.54858 0.58084 0.59536 Eigenvalues --- 0.60999 0.61989 0.62313 0.63069 0.63728 Eigenvalues --- 0.64986 0.66280 0.67775 0.68918 0.75057 Eigenvalues --- 0.78767 1.22180 1.38341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-7.01581257D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57496 1.05934 -0.40109 -0.09970 -0.57045 RFO-DIIS coefs: 0.32257 0.11438 Iteration 1 RMS(Cart)= 0.01017622 RMS(Int)= 0.00002556 Iteration 2 RMS(Cart)= 0.00004051 RMS(Int)= 0.00001420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28717 -0.00005 0.00034 -0.00034 0.00000 3.28717 R2 3.24362 0.00001 -0.00056 0.00059 0.00003 3.24366 R3 2.56643 -0.00005 0.00010 -0.00006 0.00003 2.56647 R4 2.53503 -0.00007 0.00036 -0.00041 -0.00005 2.53498 R5 2.64697 -0.00002 -0.00028 0.00040 0.00012 2.64709 R6 1.84080 0.00054 -0.00055 0.00113 0.00058 1.84138 R7 2.54863 -0.00004 -0.00015 0.00012 -0.00002 2.54861 R8 2.54765 0.00001 -0.00012 -0.00005 -0.00016 2.54749 R9 2.71726 0.00006 -0.00048 0.00056 0.00008 2.71734 R10 2.49634 -0.00001 -0.00017 0.00023 0.00005 2.49639 R11 2.56623 -0.00003 -0.00003 -0.00008 -0.00011 2.56611 R12 2.49012 -0.00006 -0.00013 0.00019 0.00005 2.49017 R13 2.46070 0.00009 -0.00021 0.00023 0.00002 2.46072 R14 2.59974 -0.00001 0.00005 -0.00002 0.00003 2.59977 R15 2.19706 -0.00008 -0.00004 0.00000 -0.00003 2.19702 R16 2.04316 -0.00006 -0.00082 0.00081 -0.00001 2.04315 R17 2.04296 -0.00007 -0.00087 0.00084 -0.00004 2.04292 R18 2.93936 -0.00014 0.00061 -0.00074 -0.00013 2.93924 R19 2.06268 -0.00004 -0.00081 0.00073 -0.00009 2.06260 R20 2.06309 -0.00006 -0.00075 0.00065 -0.00010 2.06299 R21 2.95390 -0.00003 -0.00169 0.00162 -0.00006 2.95384 R22 2.87317 -0.00023 -0.00065 0.00027 -0.00038 2.87279 R23 2.89693 -0.00005 -0.00015 -0.00010 -0.00025 2.89668 R24 2.83795 -0.00002 0.00018 -0.00040 -0.00022 2.83773 R25 2.06705 0.00010 -0.00094 0.00090 -0.00004 2.06701 R26 2.06380 -0.00005 -0.00086 0.00082 -0.00005 2.06376 R27 2.06622 -0.00002 -0.00104 0.00096 -0.00008 2.06614 R28 2.06581 0.00000 -0.00094 0.00085 -0.00009 2.06573 R29 2.59163 -0.00002 -0.00021 0.00023 0.00002 2.59165 R30 2.04252 -0.00006 -0.00092 0.00083 -0.00009 2.04243 R31 2.77225 -0.00003 -0.00032 0.00025 -0.00007 2.77218 R32 2.70258 -0.00005 0.00111 -0.00124 -0.00012 2.70245 R33 2.64965 -0.00007 -0.00021 0.00025 0.00004 2.64969 R34 2.64882 0.00006 -0.00027 0.00026 -0.00001 2.64881 R35 2.61852 0.00002 -0.00027 0.00031 0.00004 2.61856 R36 2.05212 -0.00002 -0.00079 0.00077 -0.00002 2.05210 R37 2.64959 0.00007 -0.00009 0.00013 0.00004 2.64963 R38 2.05102 -0.00003 -0.00083 0.00080 -0.00003 2.05100 R39 2.64773 -0.00002 -0.00000 -0.00001 -0.00001 2.64772 R40 2.62039 -0.00002 -0.00042 0.00042 -0.00000 2.62038 R41 2.05104 -0.00003 -0.00085 0.00083 -0.00002 2.05102 R42 2.04982 -0.00001 -0.00083 0.00085 0.00003 2.04985 R43 2.63510 0.00000 -0.00017 0.00010 -0.00007 2.63503 R44 2.63873 -0.00015 -0.00074 0.00071 -0.00003 2.63869 R45 2.62283 0.00002 -0.00006 0.00013 0.00007 2.62290 R46 2.04661 -0.00003 -0.00099 0.00092 -0.00007 2.04653 R47 2.62361 0.00005 -0.00023 0.00026 0.00003 2.62364 R48 2.62996 0.00004 -0.00004 0.00011 0.00007 2.63004 R49 2.04978 -0.00002 -0.00104 0.00096 -0.00008 2.04970 R50 2.61952 0.00000 -0.00046 0.00041 -0.00005 2.61947 R51 2.05057 -0.00005 -0.00096 0.00088 -0.00008 2.05049 A1 1.56250 0.00000 -0.00024 0.00020 -0.00003 1.56247 A2 1.86053 -0.00016 -0.00118 0.00084 -0.00034 1.86019 A3 1.91538 0.00006 0.00049 -0.00037 0.00016 1.91554 A4 2.10127 -0.00008 -0.00063 0.00066 0.00001 2.10128 A5 2.26036 0.00003 0.00070 -0.00047 0.00023 2.26059 A6 1.78283 -0.00012 -0.00078 0.00050 -0.00025 1.78259 A7 1.78346 -0.00008 -0.00046 0.00030 -0.00015 1.78331 A8 1.96403 -0.00003 -0.00067 0.00059 -0.00008 1.96395 A9 2.01483 0.00013 0.00076 -0.00054 0.00023 2.01506 A10 2.12008 -0.00008 -0.00057 0.00043 -0.00014 2.11994 A11 2.14824 -0.00006 -0.00022 0.00014 -0.00007 2.14816 A12 1.92816 0.00001 -0.00005 0.00007 0.00002 1.92819 A13 2.14325 0.00003 -0.00013 0.00013 -0.00003 2.14322 A14 2.21177 -0.00004 0.00026 -0.00021 0.00001 2.21178 A15 1.94080 0.00009 -0.00085 0.00094 0.00010 1.94090 A16 1.91171 -0.00002 -0.00122 0.00115 -0.00008 1.91163 A17 1.86017 -0.00004 0.00078 -0.00088 -0.00011 1.86006 A18 1.92928 -0.00001 0.00126 -0.00055 0.00072 1.93000 A19 1.92092 -0.00007 0.00005 -0.00109 -0.00103 1.91989 A20 1.89932 0.00005 -0.00004 0.00043 0.00037 1.89969 A21 1.92205 -0.00006 0.00047 -0.00088 -0.00041 1.92165 A22 1.92826 0.00010 0.00127 -0.00097 0.00031 1.92857 A23 1.86793 0.00007 -0.00045 0.00073 0.00029 1.86822 A24 1.91496 0.00003 -0.00085 0.00084 -0.00002 1.91493 A25 1.89716 0.00013 0.00068 0.00043 0.00112 1.89828 A26 1.93280 -0.00027 -0.00112 -0.00014 -0.00126 1.93154 A27 1.93641 -0.00004 -0.00044 0.00053 0.00009 1.93650 A28 1.91565 0.00009 0.00009 -0.00049 -0.00040 1.91525 A29 1.89083 -0.00006 -0.00102 0.00061 -0.00041 1.89042 A30 1.91543 -0.00004 0.00086 -0.00092 -0.00006 1.91537 A31 1.91121 0.00004 0.00001 0.00010 0.00012 1.91132 A32 1.89365 0.00002 0.00049 0.00019 0.00068 1.89433 A33 1.91612 -0.00000 0.00106 -0.00097 0.00009 1.91621 A34 1.93393 -0.00003 0.00014 -0.00020 -0.00006 1.93387 A35 1.92689 0.00001 0.00003 0.00000 0.00004 1.92692 A36 1.89999 0.00002 -0.00060 0.00054 -0.00006 1.89993 A37 1.89183 -0.00000 -0.00053 0.00054 0.00001 1.89184 A38 1.89429 -0.00000 -0.00015 0.00012 -0.00002 1.89426 A39 1.98084 0.00001 0.00041 -0.00034 0.00007 1.98091 A40 2.14475 0.00016 -0.00018 0.00091 0.00073 2.14547 A41 2.15760 -0.00017 -0.00022 -0.00057 -0.00080 2.15680 A42 1.92718 0.00001 0.00008 -0.00008 0.00000 1.92718 A43 2.11131 0.00001 -0.00003 0.00016 0.00012 2.11143 A44 2.24434 -0.00002 -0.00007 -0.00006 -0.00013 2.24421 A45 1.99014 0.00001 0.00039 -0.00036 0.00003 1.99017 A46 2.08304 -0.00001 0.00021 -0.00037 -0.00016 2.08287 A47 2.20994 -0.00001 -0.00063 0.00076 0.00013 2.21007 A48 2.11769 -0.00001 -0.00053 0.00071 0.00018 2.11787 A49 2.08952 -0.00003 0.00050 -0.00078 -0.00028 2.08924 A50 2.07597 0.00003 0.00003 0.00007 0.00010 2.07607 A51 2.10824 -0.00006 0.00003 -0.00015 -0.00012 2.10812 A52 2.09553 -0.00000 -0.00021 0.00020 -0.00001 2.09552 A53 2.07919 0.00006 0.00019 -0.00006 0.00013 2.07932 A54 2.09102 0.00004 0.00003 -0.00002 0.00001 2.09103 A55 2.10470 -0.00003 -0.00000 0.00004 0.00004 2.10474 A56 2.08741 -0.00001 -0.00002 -0.00002 -0.00004 2.08736 A57 2.09343 0.00026 0.00022 0.00002 0.00024 2.09367 A58 2.09773 -0.00026 -0.00001 -0.00033 -0.00033 2.09740 A59 2.09202 0.00001 -0.00022 0.00031 0.00009 2.09211 A60 2.09232 -0.00005 0.00018 -0.00028 -0.00009 2.09222 A61 2.08783 -0.00000 0.00003 -0.00007 -0.00003 2.08780 A62 2.10303 0.00005 -0.00022 0.00035 0.00013 2.10316 A63 2.10673 0.00003 -0.00006 0.00008 0.00002 2.10675 A64 2.07936 -0.00003 0.00017 -0.00031 -0.00014 2.07922 A65 2.09708 -0.00000 -0.00011 0.00023 0.00012 2.09720 A66 2.09741 0.00023 0.00101 -0.00084 0.00021 2.09762 A67 2.13785 -0.00034 -0.00127 0.00092 -0.00031 2.13754 A68 2.04697 0.00011 0.00031 -0.00016 0.00016 2.04714 A69 2.09474 -0.00004 -0.00011 0.00000 -0.00011 2.09463 A70 2.08478 0.00000 0.00005 -0.00011 -0.00006 2.08472 A71 2.10358 0.00004 0.00006 0.00010 0.00016 2.10375 A72 2.07417 0.00003 0.00006 -0.00006 -0.00000 2.07417 A73 2.07668 0.00002 0.00022 -0.00020 0.00002 2.07670 A74 2.13233 -0.00005 -0.00028 0.00026 -0.00002 2.13231 A75 2.06597 0.00002 0.00020 -0.00013 0.00007 2.06603 A76 2.09521 -0.00003 -0.00021 0.00010 -0.00012 2.09509 A77 2.12201 0.00001 0.00002 0.00003 0.00005 2.12206 A78 2.08163 0.00000 -0.00007 0.00000 -0.00006 2.08156 A79 2.12245 -0.00003 0.00046 -0.00059 -0.00013 2.12232 A80 2.07911 0.00003 -0.00039 0.00058 0.00019 2.07930 A81 2.08525 -0.00011 -0.00107 0.00091 -0.00016 2.08508 A82 2.05314 0.00015 0.00117 -0.00097 0.00020 2.05334 A83 2.14473 -0.00005 -0.00005 0.00003 -0.00003 2.14470 A84 3.14219 0.00015 0.00042 0.00131 0.00173 3.14393 A85 3.12549 0.00092 0.01523 0.00222 0.01744 3.14293 D1 -0.00169 0.00005 0.00232 -0.00174 0.00059 -0.00110 D2 3.14000 0.00001 0.00260 -0.00180 0.00079 3.14079 D3 0.00862 -0.00002 -0.00084 0.00045 -0.00039 0.00822 D4 -3.10639 0.00000 0.00029 -0.00034 -0.00004 -3.10643 D5 1.17705 0.00000 0.00323 0.00204 0.00526 1.18230 D6 -0.94115 -0.00006 0.00315 0.00220 0.00535 -0.93580 D7 -3.04683 0.00017 0.00405 0.00249 0.00654 -3.04030 D8 0.01158 0.00007 -0.00397 0.00415 0.00018 0.01176 D9 3.04493 0.00009 0.00130 0.00255 0.00370 3.04863 D10 -0.01542 0.00000 0.00392 -0.00278 0.00113 -0.01429 D11 3.12892 -0.00001 -0.00188 0.00125 -0.00063 3.12829 D12 -3.03594 -0.00001 -0.00163 -0.00108 -0.00280 -3.03874 D13 0.10840 -0.00002 -0.00743 0.00294 -0.00455 0.10385 D14 -1.57240 -0.00003 -0.00544 0.00174 -0.00369 -1.57609 D15 2.57322 -0.00006 -0.00565 0.00102 -0.00461 2.56861 D16 0.52125 -0.00008 -0.00536 0.00041 -0.00496 0.51629 D17 1.43702 -0.00001 0.00079 -0.00018 0.00060 1.43762 D18 -0.70054 -0.00004 0.00058 -0.00090 -0.00032 -0.70086 D19 -2.75252 -0.00006 0.00087 -0.00152 -0.00066 -2.75318 D20 -0.00449 -0.00013 0.00295 -0.00438 -0.00145 -0.00594 D21 3.12728 0.00001 0.00133 -0.00071 0.00063 3.12790 D22 -0.00432 0.00013 -0.00073 0.00281 0.00210 -0.00222 D23 -3.13591 -0.00001 0.00091 -0.00092 -0.00001 -3.13592 D24 0.01159 -0.00008 -0.00192 0.00009 -0.00185 0.00974 D25 -3.13288 -0.00006 0.00418 -0.00414 -0.00001 -3.13289 D26 -0.00581 -0.00005 -0.00314 0.00253 -0.00061 -0.00642 D27 3.13569 -0.00001 -0.00341 0.00260 -0.00082 3.13487 D28 0.01283 0.00003 0.00250 -0.00220 0.00030 0.01313 D29 -3.13991 0.00001 -0.00036 0.00046 0.00009 -3.13983 D30 0.88107 -0.00001 0.00926 -0.00017 0.00909 0.89015 D31 3.00718 0.00009 0.01059 -0.00140 0.00919 3.01637 D32 -1.16012 -0.00014 0.00911 -0.00080 0.00832 -1.15180 D33 3.00844 0.00002 0.00801 0.00155 0.00955 3.01800 D34 -1.14862 0.00012 0.00934 0.00032 0.00966 -1.13897 D35 0.96726 -0.00012 0.00786 0.00093 0.00879 0.97604 D36 -1.17616 0.00002 0.00880 0.00102 0.00981 -1.16635 D37 0.94995 0.00012 0.01013 -0.00021 0.00992 0.95987 D38 3.06584 -0.00011 0.00865 0.00040 0.00905 3.07488 D39 -1.02143 0.00000 0.00165 -0.00124 0.00041 -1.02102 D40 1.09845 -0.00002 0.00251 -0.00238 0.00013 1.09858 D41 -3.11988 0.00002 0.00255 -0.00207 0.00048 -3.11940 D42 3.13936 -0.00000 0.00080 -0.00006 0.00074 3.14009 D43 -1.02395 -0.00002 0.00166 -0.00120 0.00045 -1.02350 D44 1.04091 0.00001 0.00170 -0.00089 0.00080 1.04171 D45 1.04507 -0.00001 0.00120 -0.00104 0.00016 1.04523 D46 -3.11824 -0.00003 0.00205 -0.00218 -0.00012 -3.11836 D47 -1.05338 0.00000 0.00210 -0.00188 0.00023 -1.05315 D48 -0.05161 -0.00003 0.00325 -0.00062 0.00263 -0.04897 D49 3.13836 -0.00007 -0.00032 0.00134 0.00102 3.13938 D50 2.02388 0.00001 0.00395 -0.00103 0.00291 2.02680 D51 -1.06933 -0.00003 0.00038 0.00092 0.00129 -1.06804 D52 -2.15440 -0.00004 0.00261 0.00019 0.00282 -2.15158 D53 1.03557 -0.00008 -0.00095 0.00214 0.00120 1.03676 D54 0.99809 0.00004 0.00019 -0.00097 -0.00077 0.99732 D55 3.09737 0.00005 0.00022 -0.00105 -0.00083 3.09655 D56 -1.08662 0.00004 0.00016 -0.00103 -0.00087 -1.08749 D57 -1.12192 -0.00001 -0.00021 -0.00008 -0.00029 -1.12221 D58 0.97736 -0.00001 -0.00018 -0.00016 -0.00034 0.97702 D59 3.07655 -0.00002 -0.00025 -0.00014 -0.00039 3.07617 D60 3.08438 -0.00003 -0.00133 0.00018 -0.00115 3.08323 D61 -1.09953 -0.00003 -0.00130 0.00009 -0.00121 -1.10073 D62 0.99967 -0.00004 -0.00137 0.00012 -0.00125 0.99842 D63 2.35530 -0.00001 -0.00235 -0.00323 -0.00558 2.34972 D64 -0.78620 -0.00005 -0.00205 -0.00331 -0.00535 -0.79155 D65 -1.79547 -0.00003 -0.00227 -0.00350 -0.00577 -1.80124 D66 1.34622 -0.00007 -0.00197 -0.00357 -0.00554 1.34068 D67 0.29219 0.00000 -0.00145 -0.00380 -0.00525 0.28693 D68 -2.84930 -0.00004 -0.00115 -0.00387 -0.00502 -2.85433 D69 -0.01381 0.00000 -0.00071 0.00086 0.00015 -0.01367 D70 3.13989 0.00003 0.00241 -0.00202 0.00038 3.14027 D71 3.09862 -0.00003 -0.00196 0.00172 -0.00023 3.09838 D72 -0.03086 -0.00000 0.00116 -0.00116 -0.00000 -0.03087 D73 2.86279 -0.00002 0.00396 -0.00360 0.00036 2.86315 D74 -0.27766 -0.00003 0.00473 -0.00463 0.00009 -0.27756 D75 -0.29150 -0.00005 0.00070 -0.00058 0.00012 -0.29138 D76 2.85125 -0.00006 0.00147 -0.00161 -0.00015 2.85110 D77 3.13026 -0.00002 -0.00022 -0.00021 -0.00043 3.12983 D78 -0.03427 -0.00002 0.00048 -0.00099 -0.00050 -0.03477 D79 -0.01248 -0.00000 -0.00097 0.00081 -0.00016 -0.01264 D80 3.10618 -0.00001 -0.00027 0.00003 -0.00024 3.10594 D81 -3.13350 0.00002 -0.00002 0.00048 0.00046 -3.13304 D82 0.00140 0.00001 0.00037 0.00020 0.00057 0.00197 D83 0.00922 0.00000 0.00072 -0.00053 0.00020 0.00942 D84 -3.13907 0.00000 0.00111 -0.00080 0.00031 -3.13876 D85 0.00679 -0.00001 0.00041 -0.00054 -0.00013 0.00666 D86 3.13752 0.00000 0.00077 -0.00079 -0.00002 3.13750 D87 -3.11208 0.00000 -0.00027 0.00023 -0.00005 -3.11213 D88 0.01865 0.00001 0.00008 -0.00002 0.00006 0.01871 D89 3.14008 0.00004 0.00067 0.00005 0.00072 3.14080 D90 0.00228 0.00002 0.00041 -0.00002 0.00039 0.00267 D91 0.00924 0.00003 0.00032 0.00029 0.00061 0.00985 D92 -3.12856 0.00001 0.00006 0.00022 0.00028 -3.12828 D93 3.13990 -0.00004 -0.00092 0.00023 -0.00069 3.13922 D94 0.00014 -0.00003 -0.00066 0.00001 -0.00065 -0.00051 D95 -0.00549 -0.00002 -0.00065 0.00030 -0.00035 -0.00585 D96 3.13793 -0.00001 -0.00040 0.00008 -0.00032 3.13762 D97 -0.00034 0.00001 0.00008 -0.00002 0.00006 -0.00028 D98 -3.13516 0.00001 -0.00031 0.00026 -0.00006 -3.13522 D99 3.13941 -0.00000 -0.00018 0.00020 0.00002 3.13943 D100 0.00458 -0.00000 -0.00057 0.00048 -0.00009 0.00449 D101 -3.09736 0.00001 -0.00171 0.00050 -0.00119 -3.09855 D102 0.03052 -0.00002 -0.00148 -0.00025 -0.00171 0.02881 D103 -0.00168 0.00003 0.00166 -0.00132 0.00034 -0.00134 D104 3.12621 -0.00000 0.00189 -0.00207 -0.00019 3.12602 D105 -0.03435 -0.00004 -0.00136 0.00226 0.00092 -0.03344 D106 3.09468 0.00001 0.00213 -0.00118 0.00097 3.09565 D107 -3.12889 -0.00008 -0.00484 0.00418 -0.00066 -3.12955 D108 0.00014 -0.00003 -0.00135 0.00074 -0.00061 -0.00047 D109 3.14139 -0.00001 -0.00080 0.00089 0.00009 3.14147 D110 0.00223 -0.00001 -0.00078 0.00085 0.00007 0.00230 D111 0.01365 0.00002 -0.00103 0.00165 0.00062 0.01427 D112 -3.12550 0.00002 -0.00101 0.00161 0.00060 -3.12490 D113 -3.14029 -0.00002 -0.00049 0.00024 -0.00025 -3.14053 D114 -0.00056 -0.00001 0.00057 -0.00109 -0.00052 -0.00109 D115 -0.00113 -0.00001 -0.00051 0.00028 -0.00023 -0.00137 D116 3.13859 -0.00001 0.00055 -0.00105 -0.00051 3.13808 D117 -0.00043 0.00002 0.00085 -0.00087 -0.00003 -0.00045 D118 3.14083 0.00003 0.00179 -0.00174 0.00005 3.14087 D119 -3.14012 0.00001 -0.00023 0.00048 0.00025 -3.13986 D120 0.00114 0.00002 0.00071 -0.00039 0.00033 0.00146 D121 3.13017 0.00006 0.00350 -0.00300 0.00051 3.13068 D122 0.00092 0.00000 0.00009 0.00037 0.00046 0.00138 D123 -0.01109 0.00005 0.00258 -0.00215 0.00044 -0.01066 D124 -3.14034 -0.00000 -0.00083 0.00122 0.00039 -3.13995 Item Value Threshold Converged? Maximum Force 0.000925 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.064203 0.000006 NO RMS Displacement 0.010187 0.000004 NO Predicted change in Energy=-1.576792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003276 7.949660 6.677015 2 9 0 -2.056808 10.785846 2.830314 3 9 0 2.418891 9.548532 0.018646 4 8 0 1.042408 8.389999 4.452156 5 7 0 1.099678 11.110278 5.117651 6 7 0 2.076947 10.795478 5.992148 7 7 0 2.796944 12.358257 4.518922 8 7 0 -0.524656 7.365309 6.470444 9 7 0 3.822893 4.333826 11.945759 10 6 0 3.067858 11.572462 5.592746 11 6 0 1.550013 12.032765 4.243853 12 6 0 -0.146020 10.392071 5.129190 13 6 0 -0.094660 9.161323 4.179549 14 6 0 -1.391181 8.305882 4.354346 15 6 0 -1.371058 7.084542 3.428294 16 6 0 -1.514364 7.857786 5.782287 17 6 0 -2.207723 7.278735 8.042015 18 6 0 -0.888224 7.037719 7.756196 19 6 0 3.026373 4.796488 11.236414 20 6 0 0.114774 6.471338 8.664615 21 6 0 -0.097499 6.428153 10.049936 22 6 0 0.851880 5.877917 10.896125 23 6 0 2.043939 5.364204 10.365986 24 6 0 2.270982 5.412462 8.984233 25 6 0 1.312967 5.961736 8.145606 26 6 0 0.034097 9.653963 2.747145 27 6 0 1.174977 9.355608 2.003021 28 6 0 1.311644 9.850064 0.713324 29 6 0 0.342075 10.647861 0.120849 30 6 0 -0.800978 10.953838 0.853510 31 6 0 -0.934400 10.456209 2.140372 32 1 0 4.021895 11.576713 6.101431 33 1 0 0.940795 12.426744 3.442391 34 1 0 0.909632 8.001608 5.335905 35 1 0 -2.252899 8.934302 4.111514 36 1 0 -2.746962 7.077268 8.956770 37 1 0 -1.004540 6.847816 10.474661 38 1 0 0.685979 5.849539 11.968336 39 1 0 3.196743 5.017008 8.578558 40 1 0 1.481377 5.996084 7.074576 41 1 0 1.955064 8.748158 2.444962 42 1 0 0.486082 11.018333 -0.888352 43 1 0 -1.591196 11.573212 0.442036 44 1 0 -0.957201 11.063937 4.842996 45 1 0 -0.306563 10.063573 6.157827 46 1 0 -0.480260 6.484717 3.626675 47 1 0 -2.257279 6.463698 3.585100 48 1 0 -1.348520 7.399988 2.381906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.872050 0.000000 3 F 8.734424 5.428471 0.000000 4 O 4.638045 4.239764 4.784654 0.000000 5 N 5.408822 3.911595 5.493562 2.801086 0.000000 6 N 5.863138 5.204346 6.111835 3.037791 1.348665 7 N 7.598398 5.374270 5.318831 4.339347 2.190123 8 N 2.554935 5.224760 7.420015 2.753028 4.300384 9 N 9.350428 12.621046 13.092761 8.963131 9.997962 10 C 7.152552 5.874691 5.965572 3.940998 2.076791 11 C 6.582133 4.069650 4.977824 3.683857 1.348076 12 C 4.065101 3.015129 5.779964 2.424671 1.437956 13 C 4.020636 2.882626 4.876575 1.400779 2.470810 14 C 2.849656 2.985960 5.904161 2.437006 3.827747 15 C 3.737212 3.811494 5.662213 2.928708 5.016474 16 C 1.739494 4.193082 7.179741 2.930799 4.225360 17 C 1.716470 6.283665 9.535826 4.968435 5.845642 18 C 2.543563 6.299077 8.781279 4.058655 5.243988 19 C 8.190682 11.505375 12.197920 7.929413 9.000853 20 C 3.982238 7.574287 9.462074 4.720865 5.922056 21 C 4.704797 8.657443 10.802581 6.040146 6.905284 22 C 6.079082 9.879553 11.586565 6.918930 7.799344 23 C 6.765166 10.148729 11.167660 6.718027 7.839261 24 C 6.291139 9.245202 9.874750 5.560112 6.984806 25 C 4.973786 7.929676 8.951852 4.428457 5.976746 26 C 5.251111 2.379067 3.625337 2.349758 2.979197 27 C 6.425008 3.629660 2.349954 2.635952 3.575676 28 C 7.602347 4.087028 1.341453 4.022828 4.585974 29 C 7.839323 3.621446 2.352050 4.934433 5.075019 30 C 6.912917 2.347995 3.611016 4.787650 4.671173 31 C 5.580696 1.358116 4.070646 3.677137 3.664624 32 H 7.927159 6.948116 6.609343 4.663969 3.118451 33 H 6.786957 3.471715 4.710722 4.162363 2.136545 34 H 4.136681 4.778047 5.739693 0.974417 3.122111 35 H 2.848576 2.260120 6.241351 3.357283 4.121523 36 H 2.454393 7.194674 10.615236 6.031097 6.767617 37 H 4.430702 8.663221 11.328813 6.545143 7.161974 38 H 6.783744 10.742135 12.628564 7.941911 8.647451 39 H 7.117341 9.691316 9.716576 5.748514 7.314608 40 H 4.907813 7.312615 7.955185 3.577794 5.489101 41 H 6.567573 4.516169 2.596679 2.233841 3.668046 42 H 8.878466 4.510966 2.592048 5.978183 6.037965 43 H 7.348406 2.557461 4.512137 5.757584 5.414470 44 H 4.153165 2.310273 6.080197 3.361717 2.075653 45 H 3.465610 3.828496 6.736684 2.744064 2.038399 46 H 4.220930 4.649668 5.550667 2.574886 5.110287 47 H 3.510631 4.392136 6.640960 3.917952 5.933681 48 H 4.635550 3.488091 4.939091 3.314000 5.219600 6 7 8 9 10 6 N 0.000000 7 N 2.265186 0.000000 8 N 4.331647 6.306425 0.000000 9 N 8.958056 10.981893 7.620377 0.000000 10 C 1.321033 1.357928 5.601486 9.660678 0.000000 11 C 2.205691 1.317743 5.571993 11.124703 2.082126 12 C 2.418474 3.591567 3.332209 9.945864 3.455028 13 C 3.266780 4.323995 2.942578 9.948164 4.220455 14 C 4.572570 5.830027 2.472532 10.029624 5.664557 15 C 5.677423 6.809830 3.170158 10.348468 6.673099 16 C 4.644523 6.359065 1.302158 8.882173 5.901822 17 C 5.909977 7.953642 2.304353 7.764021 7.229575 18 C 5.101457 7.236611 1.375738 6.859890 6.394919 19 C 8.024439 10.117198 6.474806 1.162614 8.818533 20 C 5.448889 7.683529 2.454066 5.393052 6.646694 21 C 6.345659 8.610229 3.724713 4.832166 7.506659 22 C 7.052106 9.297678 4.867632 3.508969 8.090997 23 C 6.973542 9.147238 5.077140 2.592689 7.897765 24 C 6.161744 8.274038 4.236548 3.513192 7.076920 25 C 5.346599 7.501368 2.855353 4.836423 6.409133 26 C 4.000792 4.252732 4.406029 11.281548 4.580589 27 C 4.335886 4.239863 5.177636 11.449358 4.624237 28 C 5.417146 4.793717 6.533792 12.763340 5.464403 29 C 6.124028 5.319293 7.200259 13.849608 6.182753 30 C 5.891784 5.324723 6.671120 13.720157 6.149060 31 C 4.900968 4.816452 5.335829 12.500441 5.402127 32 H 2.098832 2.148407 6.208319 9.308877 1.081187 33 H 3.233129 2.146834 6.077399 12.087559 3.142964 34 H 3.098224 4.817655 1.936295 8.101228 4.180299 35 H 5.074280 6.114765 3.318601 10.929548 6.120816 36 H 6.773785 8.849759 3.347152 7.721627 8.083041 37 H 6.721051 8.960305 4.065937 5.638118 7.920845 38 H 7.881113 10.115007 5.830096 3.483981 8.892319 39 H 6.429166 8.398477 4.879290 3.492399 7.204558 40 H 4.955860 6.981356 2.502783 5.654576 5.984040 41 H 4.097426 4.247692 4.926032 10.641441 4.373048 42 H 7.065535 6.031094 8.277563 14.850298 6.998376 43 H 6.698050 6.040949 7.428705 14.630677 6.945257 44 H 3.255560 3.984205 4.063931 10.890039 4.125751 45 H 2.498850 4.193249 2.725055 9.131405 3.739355 46 H 5.542331 6.784884 2.977321 9.609923 6.506898 47 H 6.583593 7.820678 3.484263 10.554879 7.647691 48 H 6.024701 6.807065 4.170863 11.296555 6.871930 11 12 13 14 15 11 C 0.000000 12 C 2.520363 0.000000 13 C 3.309723 1.555377 0.000000 14 C 4.748946 2.550096 1.563105 0.000000 15 C 5.803680 3.915803 2.550803 1.532856 0.000000 16 C 5.402559 2.953219 2.506699 1.501660 2.481879 17 C 7.151743 4.735824 4.788300 3.914164 4.692988 18 C 6.575108 4.324778 4.234601 3.665214 4.355004 19 C 10.170509 8.869769 8.865212 8.899072 9.248747 20 C 7.247932 5.285772 5.234090 4.920556 5.477478 21 C 8.236296 6.318919 6.475466 6.135081 6.774875 22 C 9.089680 7.391274 7.535854 7.329476 7.884536 23 C 9.066101 7.582836 7.567280 7.522855 7.921701 24 C 8.174315 6.745351 6.537218 6.574129 6.850457 25 C 7.220615 5.554753 5.286623 5.213549 5.542356 26 C 3.193249 2.500277 1.520215 2.536106 3.006717 27 C 3.511289 3.548553 2.527252 3.635357 3.697491 28 C 4.157599 4.681712 3.803520 4.790281 4.713392 29 C 4.514004 5.038565 4.344373 5.139215 5.154732 30 C 4.264465 4.361879 3.843765 4.428979 4.682516 31 C 3.616969 3.091713 2.557368 3.119973 3.635595 32 H 3.125506 4.440737 5.145267 6.561405 7.510607 33 H 1.081067 2.857683 3.504075 4.821958 5.820996 34 H 4.225269 2.621344 1.921120 2.519878 3.111517 35 H 4.907150 2.756754 2.171211 1.093817 2.160103 36 H 8.076666 5.692380 5.848062 4.952772 5.697123 37 H 8.498966 6.470924 6.768208 6.303468 7.059863 38 H 9.932094 8.252317 8.499560 8.265656 8.870680 39 H 8.409652 7.208571 6.881857 7.050511 7.187817 40 H 6.667776 5.075199 4.569881 4.581093 4.755681 41 H 3.766792 3.784453 2.716775 3.877977 3.846771 42 H 5.338590 6.082974 5.428569 6.194141 6.128386 43 H 4.952998 5.045101 4.693168 5.101138 5.395772 44 H 2.753855 1.091479 2.191821 2.834428 4.243612 45 H 3.314799 1.091686 2.184615 2.741974 4.178293 46 H 5.940014 4.199606 2.760177 2.162389 1.092093 47 H 6.778195 4.719506 3.508200 2.176122 1.093353 48 H 5.773297 4.236288 2.811758 2.170941 1.093135 16 17 18 19 20 16 C 0.000000 17 C 2.433602 0.000000 18 C 2.227303 1.371444 0.000000 19 C 7.728993 6.615246 5.697289 0.000000 20 C 3.589448 2.536436 1.466975 4.230447 0.000000 21 C 4.718493 3.034514 2.501611 3.718688 1.402155 22 C 5.972464 4.412415 3.772566 2.452285 2.423863 23 C 6.315835 5.209885 4.267228 1.430077 2.800373 24 C 5.528193 4.942625 3.759005 2.454049 2.423347 25 C 4.144162 3.760381 2.480850 3.721109 1.401688 26 C 3.851762 6.221183 5.725906 10.228219 6.719528 27 C 4.874309 7.226722 6.536699 10.462733 7.336203 28 C 6.135950 8.526863 7.896249 11.798913 8.721887 29 C 6.578964 8.977603 8.534945 12.845225 9.512672 30 C 5.864069 8.195116 7.936666 12.663580 9.052334 31 C 4.511287 6.822542 6.574624 11.421827 7.716586 32 H 6.677009 7.813234 6.888395 8.563327 6.921009 33 H 5.690194 7.587602 7.141136 11.104829 7.963717 34 H 2.468947 4.190881 3.165309 7.040553 3.748845 35 H 2.120332 4.265183 4.329327 9.785521 5.692345 36 H 3.493687 1.080807 2.213108 6.612875 2.939734 37 H 4.826835 2.747928 2.727571 4.586553 2.161219 38 H 6.865986 5.082529 4.651023 2.668721 3.409910 39 H 6.171197 5.883157 4.631037 2.672425 3.408961 40 H 3.756382 4.023753 2.676680 4.598580 2.149812 41 H 4.895655 7.128464 6.262515 9.698094 6.874202 42 H 7.647763 10.049509 9.615728 13.862697 10.586416 43 H 6.506042 8.751133 8.634918 13.555977 9.825998 44 H 3.387050 5.111291 4.970104 9.799264 6.070080 45 H 2.542698 3.862629 3.471154 8.040067 4.400643 46 H 2.757056 4.807268 4.186310 8.547205 5.072976 47 H 2.706110 4.531096 4.427398 9.446648 5.606082 48 H 3.435066 5.726235 5.406118 10.213727 6.517366 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.411977 1.402125 0.000000 24 C 2.788737 2.426074 1.401114 0.000000 25 C 2.415250 2.790158 2.412769 1.386647 0.000000 26 C 7.984605 9.018491 8.971524 7.867354 6.664190 27 C 8.656906 9.554373 9.307287 8.092401 7.019171 28 C 10.043280 10.939780 10.669259 9.435071 8.387962 29 C 10.797496 11.794865 11.652305 10.473283 9.343400 30 C 10.273799 11.373260 11.394067 10.307882 9.086501 31 C 8.915538 10.040656 10.122240 9.085829 7.830311 32 H 7.685556 8.094095 7.790636 7.026681 6.560863 33 H 8.984475 9.922359 9.951511 9.037785 8.003442 34 H 5.070716 5.952265 5.791742 4.676243 3.495451 35 H 6.796424 8.063008 8.386110 7.524111 6.150240 36 H 2.938709 4.260423 5.279509 5.286974 4.287822 37 H 1.085924 2.136499 3.392070 3.874359 3.403009 38 H 2.151486 1.085341 2.155721 3.407073 3.875432 39 H 3.874057 3.407443 2.155088 1.085352 2.151412 40 H 3.395924 3.874851 3.398401 2.147296 1.084734 41 H 8.211642 8.993190 8.614039 7.347703 6.377600 42 H 11.876719 12.862021 12.690793 11.492589 10.385823 43 H 11.000659 12.152900 12.257682 11.217860 9.963323 44 H 7.024372 8.173614 8.485118 7.714285 6.487939 45 H 5.329962 6.427533 6.731830 6.022055 4.837273 46 H 6.434904 7.415370 7.283231 6.117393 4.889776 47 H 6.816158 7.966247 8.104923 7.124667 5.813504 48 H 7.829955 8.924707 8.910597 7.787283 6.509403 26 27 28 29 30 26 C 0.000000 27 C 1.394398 0.000000 28 C 2.409774 1.387977 0.000000 29 C 2.824909 2.430270 1.388370 0.000000 30 C 2.443947 2.789285 2.387705 1.391755 0.000000 31 C 1.396337 2.383204 2.729210 2.396788 1.386164 32 H 5.554345 5.462162 6.273633 7.083163 7.154631 33 H 2.998964 3.399780 3.771553 3.815171 3.450439 34 H 3.193511 3.607193 4.994662 5.875507 5.633268 35 H 2.758579 4.046427 5.009219 5.059207 4.098925 36 H 7.275513 8.302233 9.597660 10.018222 9.191163 37 H 8.286600 9.099891 10.471958 11.111037 10.462667 38 H 9.996447 10.575403 11.961227 12.786912 12.320887 39 H 8.093766 8.133183 9.421992 10.554073 10.531100 40 H 5.848193 6.091056 7.439590 8.443421 8.275876 41 H 2.145207 1.082978 2.150989 3.407654 3.872145 42 H 3.909301 3.405770 2.147504 1.084654 2.166741 43 H 3.411542 3.873778 3.386637 2.167249 1.085071 44 H 2.713538 3.940816 4.865730 4.915272 3.994060 45 H 3.452041 4.467504 5.683906 6.099773 5.401185 46 H 3.329002 3.690268 4.798343 5.504436 5.269378 47 H 4.016261 4.758834 5.696646 6.022034 5.453783 48 H 2.669350 3.214972 3.982902 4.303390 3.907127 31 32 33 34 35 31 C 0.000000 32 H 6.442855 0.000000 33 H 3.015729 4.157670 0.000000 34 H 4.431359 4.801415 4.813335 0.000000 35 H 2.817807 7.093317 4.779598 3.517194 0.000000 36 H 7.820863 8.614836 8.522020 5.228360 5.212407 37 H 9.082169 8.170230 9.184857 5.603759 6.811863 38 H 10.974330 8.851522 10.771086 6.976430 8.937697 39 H 9.386239 7.060224 9.293745 4.965230 8.062151 40 H 7.076373 6.208436 7.405295 2.715142 5.599793 41 H 3.370343 5.063821 3.944059 3.163513 4.529789 42 H 3.392186 7.853078 4.576650 6.929747 6.069914 43 H 2.136217 7.970920 4.017665 6.554422 4.568015 44 H 2.770203 5.161201 2.724211 3.620205 2.597931 45 H 4.085130 4.585665 3.809734 2.531084 3.041525 46 H 4.264750 7.233412 6.112369 2.674739 3.062317 47 H 4.447177 8.479556 6.768010 3.931896 2.526067 48 H 3.093593 7.753790 5.624399 3.766604 2.482653 36 37 38 39 40 36 H 0.000000 37 H 2.322214 0.000000 38 H 4.728840 2.466875 0.000000 39 H 6.302011 4.959621 4.299726 0.000000 40 H 4.752942 4.297186 4.960144 2.482546 0.000000 41 H 8.203936 8.766221 10.035299 7.285894 5.406627 42 H 11.086523 12.195624 13.858240 11.531954 9.466880 43 H 9.697938 11.105274 13.069107 11.493961 9.194327 44 H 6.001660 7.035167 8.981117 8.232559 6.050599 45 H 4.765254 5.428013 7.246050 6.603098 4.536698 46 H 5.822283 6.877618 8.446709 6.340005 3.996849 47 H 5.428729 7.013056 8.906099 7.534845 5.135431 48 H 6.729683 8.118861 9.921831 8.045900 5.656891 41 42 43 44 45 41 H 0.000000 42 H 4.292154 0.000000 43 H 4.956672 2.528419 0.000000 44 H 4.426588 5.910456 4.475461 0.000000 45 H 4.542097 7.154614 6.049757 1.775624 0.000000 46 H 3.528514 6.470932 6.104824 4.761950 4.386926 47 H 4.925698 6.948561 6.035697 4.943147 4.835630 48 H 3.568642 5.210832 4.608446 4.431097 4.736871 46 47 48 46 H 0.000000 47 H 1.777629 0.000000 48 H 1.772300 1.774868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343255 0.0741004 0.0660342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.3390741380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2847028382 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.008101 0.001496 -0.000455 Rot= 1.000000 -0.000016 -0.000032 0.000226 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24253400 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000093975 -0.000024486 -0.000030120 2 9 0.000018985 -0.000103831 -0.000020505 3 9 -0.000054576 0.000006725 0.000020481 4 8 0.000102108 0.000172581 -0.000308674 5 7 0.000086402 0.000060789 0.000151430 6 7 0.000006680 -0.000000988 0.000072614 7 7 -0.000020206 0.000072938 0.000008438 8 7 0.000080201 -0.000115057 0.000009873 9 7 -0.000041641 -0.000019119 -0.000030714 10 6 -0.000031660 -0.000003509 -0.000016255 11 6 0.000058016 -0.000088613 -0.000154603 12 6 -0.000091568 -0.000139381 -0.000184305 13 6 0.000149458 0.000275019 0.000136425 14 6 0.000016554 -0.000075194 0.000037033 15 6 0.000097122 -0.000041108 0.000011078 16 6 -0.000338421 0.000150094 0.000009403 17 6 0.000025658 -0.000039768 0.000006013 18 6 -0.000013629 0.000066829 0.000041787 19 6 0.000048615 0.000041042 0.000032330 20 6 -0.000030785 0.000007294 0.000081592 21 6 -0.000016576 0.000023755 -0.000028726 22 6 -0.000025492 0.000001546 -0.000011225 23 6 0.000009674 -0.000036305 0.000035878 24 6 0.000006926 0.000009370 -0.000053237 25 6 0.000056227 -0.000067601 -0.000016847 26 6 -0.000070463 -0.000070650 -0.000045839 27 6 -0.000031545 -0.000014236 -0.000060782 28 6 0.000100524 -0.000017644 -0.000026524 29 6 -0.000033922 0.000010053 0.000015770 30 6 0.000015499 -0.000015378 -0.000003548 31 6 -0.000086025 0.000027634 0.000160865 32 1 -0.000047445 -0.000005354 -0.000016696 33 1 0.000056689 0.000031520 0.000060482 34 1 -0.000089092 -0.000133621 0.000259569 35 1 -0.000057544 0.000065004 -0.000025868 36 1 0.000008632 -0.000016129 -0.000024994 37 1 0.000012545 0.000014468 -0.000017707 38 1 0.000005518 0.000003533 -0.000024238 39 1 -0.000011001 0.000006150 0.000017099 40 1 -0.000010838 0.000000600 0.000011034 41 1 -0.000000038 0.000013879 0.000014992 42 1 0.000014080 0.000012287 0.000000765 43 1 0.000019143 -0.000014641 -0.000007643 44 1 0.000006168 -0.000011449 -0.000015163 45 1 0.000051018 -0.000049589 -0.000034782 46 1 -0.000025347 0.000023848 -0.000011645 47 1 -0.000017106 0.000011212 0.000002005 48 1 -0.000001495 -0.000004519 -0.000026320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338421 RMS 0.000075750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300823 RMS 0.000050734 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 10 11 12 13 14 15 DE= -1.10D-05 DEPred=-1.58D-05 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.1949D+00 1.1745D-01 Trust test= 6.95D-01 RLast= 3.91D-02 DXMaxT set to 7.10D-01 ITU= 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00216 0.00361 0.00413 0.00461 0.00796 Eigenvalues --- 0.00914 0.01094 0.01223 0.01302 0.01632 Eigenvalues --- 0.01727 0.01793 0.01826 0.02016 0.02052 Eigenvalues --- 0.02122 0.02149 0.02154 0.02169 0.02178 Eigenvalues --- 0.02183 0.02198 0.02213 0.02221 0.02228 Eigenvalues --- 0.02264 0.02271 0.02326 0.02330 0.02353 Eigenvalues --- 0.02379 0.02434 0.02493 0.02606 0.02764 Eigenvalues --- 0.03323 0.04365 0.04704 0.05140 0.05303 Eigenvalues --- 0.05400 0.05599 0.05719 0.05771 0.06214 Eigenvalues --- 0.06471 0.07566 0.09076 0.09389 0.12484 Eigenvalues --- 0.15797 0.15892 0.15961 0.15990 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16007 0.16011 0.16050 0.16381 0.16754 Eigenvalues --- 0.17708 0.19476 0.20396 0.22039 0.22232 Eigenvalues --- 0.22470 0.22976 0.23252 0.23472 0.23741 Eigenvalues --- 0.23841 0.24174 0.24295 0.24603 0.24953 Eigenvalues --- 0.24989 0.24999 0.25171 0.25450 0.25752 Eigenvalues --- 0.27023 0.27674 0.28477 0.29283 0.29747 Eigenvalues --- 0.31708 0.31793 0.32974 0.34628 0.35754 Eigenvalues --- 0.36897 0.38491 0.39022 0.42026 0.42521 Eigenvalues --- 0.42723 0.43628 0.44403 0.45817 0.45899 Eigenvalues --- 0.46456 0.46653 0.46777 0.47288 0.47364 Eigenvalues --- 0.47690 0.47911 0.48512 0.49292 0.49711 Eigenvalues --- 0.49888 0.50513 0.50634 0.51596 0.52381 Eigenvalues --- 0.52731 0.54504 0.54854 0.58086 0.59540 Eigenvalues --- 0.60996 0.61987 0.62373 0.63088 0.63726 Eigenvalues --- 0.64986 0.66280 0.67776 0.68889 0.75066 Eigenvalues --- 0.78772 1.21711 1.38319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.29717802D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99857 0.08369 0.18141 -0.21684 -0.00301 RFO-DIIS coefs: -0.18020 0.08647 0.04991 Iteration 1 RMS(Cart)= 0.00861730 RMS(Int)= 0.00003072 Iteration 2 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28717 -0.00010 0.00027 -0.00029 -0.00002 3.28715 R2 3.24366 0.00001 -0.00004 0.00008 0.00004 3.24370 R3 2.56647 -0.00005 -0.00007 -0.00008 -0.00015 2.56632 R4 2.53498 -0.00006 0.00006 -0.00014 -0.00009 2.53489 R5 2.64709 -0.00002 -0.00002 -0.00004 -0.00006 2.64703 R6 1.84138 0.00030 0.00014 0.00031 0.00045 1.84183 R7 2.54861 -0.00000 0.00005 -0.00004 0.00001 2.54862 R8 2.54749 0.00008 -0.00014 0.00009 -0.00004 2.54745 R9 2.71734 0.00013 -0.00001 0.00019 0.00018 2.71753 R10 2.49639 -0.00002 -0.00004 0.00002 -0.00002 2.49637 R11 2.56611 0.00000 -0.00009 0.00000 -0.00009 2.56602 R12 2.49017 -0.00004 0.00008 -0.00006 0.00001 2.49019 R13 2.46072 0.00013 -0.00011 0.00017 0.00006 2.46078 R14 2.59977 0.00000 -0.00001 -0.00003 -0.00005 2.59972 R15 2.19702 -0.00004 -0.00001 -0.00002 -0.00003 2.19699 R16 2.04315 -0.00005 -0.00014 0.00010 -0.00004 2.04311 R17 2.04292 -0.00007 -0.00016 0.00010 -0.00006 2.04286 R18 2.93924 -0.00019 0.00015 -0.00043 -0.00028 2.93896 R19 2.06260 -0.00001 -0.00014 0.00012 -0.00002 2.06258 R20 2.06299 -0.00003 -0.00023 0.00013 -0.00010 2.06289 R21 2.95384 0.00011 -0.00063 0.00043 -0.00020 2.95364 R22 2.87279 -0.00011 -0.00028 -0.00009 -0.00037 2.87242 R23 2.89668 0.00002 -0.00004 0.00003 -0.00002 2.89666 R24 2.83773 0.00002 0.00015 -0.00023 -0.00008 2.83764 R25 2.06701 0.00009 -0.00028 0.00027 -0.00001 2.06701 R26 2.06376 -0.00004 -0.00012 0.00009 -0.00003 2.06373 R27 2.06614 0.00001 -0.00023 0.00019 -0.00003 2.06611 R28 2.06573 0.00002 -0.00023 0.00021 -0.00002 2.06571 R29 2.59165 -0.00004 -0.00008 0.00000 -0.00007 2.59158 R30 2.04243 -0.00002 -0.00017 0.00013 -0.00004 2.04239 R31 2.77218 0.00001 -0.00014 0.00003 -0.00011 2.77207 R32 2.70245 -0.00000 0.00020 -0.00022 -0.00002 2.70244 R33 2.64969 -0.00007 -0.00001 -0.00010 -0.00011 2.64958 R34 2.64881 0.00006 -0.00013 0.00014 0.00001 2.64882 R35 2.61856 -0.00001 -0.00000 0.00002 0.00002 2.61858 R36 2.05210 -0.00001 -0.00013 0.00013 0.00000 2.05210 R37 2.64963 0.00002 -0.00004 0.00005 0.00001 2.64965 R38 2.05100 -0.00002 -0.00016 0.00013 -0.00003 2.05096 R39 2.64772 0.00003 0.00001 0.00006 0.00007 2.64779 R40 2.62038 -0.00002 -0.00007 0.00005 -0.00002 2.62036 R41 2.05102 -0.00002 -0.00017 0.00014 -0.00003 2.05099 R42 2.04985 -0.00001 -0.00011 0.00014 0.00004 2.04988 R43 2.63503 0.00000 -0.00006 0.00005 -0.00001 2.63502 R44 2.63869 -0.00009 -0.00011 0.00003 -0.00008 2.63862 R45 2.62290 -0.00001 0.00003 -0.00000 0.00003 2.62293 R46 2.04653 -0.00000 -0.00022 0.00019 -0.00002 2.04651 R47 2.62364 0.00002 -0.00002 0.00005 0.00003 2.62367 R48 2.63004 0.00001 0.00007 0.00001 0.00008 2.63011 R49 2.04970 0.00001 -0.00022 0.00019 -0.00003 2.04967 R50 2.61947 0.00001 -0.00006 0.00007 0.00001 2.61948 R51 2.05049 -0.00002 -0.00022 0.00017 -0.00005 2.05044 A1 1.56247 0.00002 -0.00001 -0.00003 -0.00003 1.56244 A2 1.86019 -0.00007 -0.00028 -0.00021 -0.00049 1.85970 A3 1.91554 -0.00000 0.00004 0.00007 0.00012 1.91566 A4 2.10128 -0.00005 -0.00087 0.00016 -0.00071 2.10057 A5 2.26059 0.00005 0.00108 -0.00036 0.00072 2.26131 A6 1.78259 -0.00003 -0.00008 -0.00018 -0.00025 1.78234 A7 1.78331 -0.00003 -0.00005 -0.00010 -0.00015 1.78316 A8 1.96395 -0.00001 -0.00004 -0.00008 -0.00013 1.96383 A9 2.01506 0.00006 0.00009 0.00018 0.00027 2.01533 A10 2.11994 -0.00004 -0.00008 -0.00011 -0.00018 2.11976 A11 2.14816 -0.00002 -0.00004 -0.00005 -0.00008 2.14808 A12 1.92819 0.00000 -0.00000 0.00000 0.00000 1.92819 A13 2.14322 0.00004 0.00009 0.00016 0.00024 2.14345 A14 2.21178 -0.00005 -0.00007 -0.00016 -0.00024 2.21154 A15 1.94090 0.00018 -0.00108 0.00088 -0.00019 1.94071 A16 1.91163 -0.00000 0.00070 0.00015 0.00085 1.91248 A17 1.86006 -0.00010 -0.00061 -0.00042 -0.00103 1.85903 A18 1.93000 -0.00008 0.00051 -0.00014 0.00038 1.93038 A19 1.91989 -0.00006 0.00021 -0.00057 -0.00037 1.91952 A20 1.89969 0.00005 0.00025 0.00008 0.00033 1.90002 A21 1.92165 -0.00005 -0.00018 0.00027 0.00008 1.92173 A22 1.92857 0.00008 0.00082 -0.00055 0.00026 1.92883 A23 1.86822 0.00005 0.00022 0.00001 0.00022 1.86844 A24 1.91493 0.00001 0.00027 -0.00022 0.00004 1.91498 A25 1.89828 0.00008 -0.00095 0.00098 0.00003 1.89831 A26 1.93154 -0.00018 -0.00020 -0.00044 -0.00065 1.93089 A27 1.93650 -0.00005 -0.00009 -0.00014 -0.00023 1.93627 A28 1.91525 0.00011 0.00050 -0.00042 0.00008 1.91533 A29 1.89042 -0.00004 -0.00028 0.00013 -0.00016 1.89026 A30 1.91537 -0.00003 0.00001 -0.00009 -0.00008 1.91529 A31 1.91132 0.00004 -0.00014 0.00035 0.00021 1.91154 A32 1.89433 -0.00003 -0.00001 0.00019 0.00019 1.89452 A33 1.91621 0.00000 0.00004 -0.00007 -0.00003 1.91618 A34 1.93387 -0.00003 0.00015 -0.00024 -0.00008 1.93379 A35 1.92692 0.00002 -0.00000 0.00011 0.00010 1.92703 A36 1.89993 0.00001 -0.00009 0.00015 0.00006 1.89999 A37 1.89184 -0.00001 -0.00008 0.00009 0.00000 1.89185 A38 1.89426 -0.00000 -0.00002 -0.00003 -0.00006 1.89421 A39 1.98091 -0.00002 -0.00004 0.00010 0.00007 1.98097 A40 2.14547 0.00010 -0.00029 0.00063 0.00034 2.14582 A41 2.15680 -0.00008 0.00033 -0.00074 -0.00041 2.15639 A42 1.92718 0.00002 -0.00005 0.00002 -0.00003 1.92715 A43 2.11143 -0.00001 0.00032 -0.00005 0.00027 2.11170 A44 2.24421 -0.00001 -0.00029 0.00003 -0.00026 2.24394 A45 1.99017 -0.00001 0.00014 -0.00002 0.00011 1.99028 A46 2.08287 0.00005 -0.00002 0.00004 0.00003 2.08290 A47 2.21007 -0.00004 -0.00013 -0.00003 -0.00015 2.20992 A48 2.11787 -0.00006 -0.00010 -0.00005 -0.00015 2.11773 A49 2.08924 0.00004 -0.00007 -0.00000 -0.00007 2.08917 A50 2.07607 0.00002 0.00017 0.00005 0.00022 2.07628 A51 2.10812 -0.00001 -0.00008 -0.00005 -0.00013 2.10800 A52 2.09552 -0.00001 -0.00020 -0.00001 -0.00021 2.09531 A53 2.07932 0.00002 0.00027 0.00006 0.00033 2.07965 A54 2.09103 0.00002 -0.00007 0.00006 -0.00001 2.09102 A55 2.10474 -0.00001 0.00008 -0.00003 0.00005 2.10479 A56 2.08736 -0.00001 -0.00000 -0.00004 -0.00004 2.08732 A57 2.09367 0.00001 -0.00001 -0.00001 -0.00002 2.09365 A58 2.09740 0.00000 -0.00007 0.00002 -0.00005 2.09735 A59 2.09211 -0.00001 0.00008 -0.00001 0.00008 2.09219 A60 2.09222 -0.00001 -0.00000 -0.00005 -0.00005 2.09217 A61 2.08780 -0.00001 -0.00000 -0.00005 -0.00005 2.08775 A62 2.10316 0.00002 0.00000 0.00010 0.00010 2.10326 A63 2.10675 -0.00001 -0.00011 -0.00000 -0.00011 2.10664 A64 2.07922 -0.00001 0.00001 -0.00011 -0.00010 2.07912 A65 2.09720 0.00001 0.00009 0.00012 0.00021 2.09741 A66 2.09762 0.00016 0.00050 -0.00019 0.00033 2.09795 A67 2.13754 -0.00024 -0.00072 0.00012 -0.00059 2.13695 A68 2.04714 0.00007 0.00018 0.00007 0.00025 2.04739 A69 2.09463 -0.00002 -0.00012 0.00007 -0.00006 2.09457 A70 2.08472 -0.00000 0.00006 -0.00012 -0.00006 2.08466 A71 2.10375 0.00002 0.00007 0.00005 0.00012 2.10386 A72 2.07417 0.00003 -0.00002 0.00010 0.00008 2.07425 A73 2.07670 0.00001 0.00003 0.00001 0.00004 2.07674 A74 2.13231 -0.00004 -0.00001 -0.00010 -0.00012 2.13219 A75 2.06603 0.00002 0.00007 0.00003 0.00010 2.06613 A76 2.09509 -0.00002 -0.00005 -0.00005 -0.00010 2.09500 A77 2.12206 -0.00000 -0.00002 0.00002 -0.00000 2.12205 A78 2.08156 0.00001 -0.00006 0.00010 0.00004 2.08160 A79 2.12232 -0.00002 0.00013 -0.00023 -0.00010 2.12223 A80 2.07930 0.00001 -0.00007 0.00013 0.00006 2.07936 A81 2.08508 -0.00003 -0.00036 0.00028 -0.00008 2.08500 A82 2.05334 0.00008 0.00042 -0.00013 0.00029 2.05363 A83 2.14470 -0.00005 -0.00005 -0.00016 -0.00021 2.14449 A84 3.14393 0.00007 -0.00030 0.00060 0.00030 3.14422 A85 3.14293 -0.00004 0.00348 -0.00415 -0.00067 3.14226 D1 -0.00110 0.00002 0.00085 -0.00016 0.00069 -0.00041 D2 3.14079 -0.00000 -0.00010 -0.00004 -0.00014 3.14065 D3 0.00822 -0.00001 -0.00045 0.00043 -0.00002 0.00820 D4 -3.10643 0.00001 0.00054 0.00022 0.00076 -3.10567 D5 1.18230 -0.00000 0.00071 0.00159 0.00230 1.18460 D6 -0.93580 -0.00003 -0.00004 0.00205 0.00202 -0.93378 D7 -3.04030 0.00010 -0.00039 0.00291 0.00251 -3.03778 D8 0.01176 0.00002 -0.00277 0.00322 0.00044 0.01220 D9 3.04863 0.00003 -0.00028 0.00201 0.00168 3.05031 D10 -0.01429 -0.00003 0.00170 -0.00175 -0.00006 -0.01435 D11 3.12829 0.00002 -0.00061 0.00046 -0.00015 3.12814 D12 -3.03874 -0.00004 -0.00084 -0.00044 -0.00132 -3.04005 D13 0.10385 0.00002 -0.00315 0.00177 -0.00141 0.10244 D14 -1.57609 -0.00002 -0.01058 0.00142 -0.00916 -1.58525 D15 2.56861 -0.00004 -0.01100 0.00090 -0.01009 2.55852 D16 0.51629 -0.00005 -0.01131 0.00096 -0.01035 0.50594 D17 1.43762 -0.00002 -0.00770 -0.00002 -0.00773 1.42990 D18 -0.70086 -0.00004 -0.00812 -0.00054 -0.00866 -0.70952 D19 -2.75318 -0.00004 -0.00843 -0.00048 -0.00892 -2.76209 D20 -0.00594 0.00000 0.00310 -0.00380 -0.00071 -0.00665 D21 3.12790 -0.00001 0.00055 -0.00037 0.00018 3.12808 D22 -0.00222 -0.00002 -0.00215 0.00282 0.00069 -0.00153 D23 -3.13592 -0.00001 0.00044 -0.00067 -0.00022 -3.13614 D24 0.00974 0.00003 0.00019 -0.00054 -0.00035 0.00939 D25 -3.13289 -0.00003 0.00262 -0.00285 -0.00025 -3.13315 D26 -0.00642 -0.00002 -0.00100 -0.00016 -0.00116 -0.00758 D27 3.13487 -0.00000 -0.00004 -0.00028 -0.00032 3.13455 D28 0.01313 0.00002 0.00065 0.00051 0.00115 0.01428 D29 -3.13983 -0.00000 0.00003 -0.00005 -0.00002 -3.13985 D30 0.89015 -0.00007 -0.00618 -0.00081 -0.00699 0.88316 D31 3.01637 0.00001 -0.00511 -0.00147 -0.00658 3.00979 D32 -1.15180 -0.00015 -0.00579 -0.00153 -0.00733 -1.15913 D33 3.01800 -0.00000 -0.00567 -0.00011 -0.00578 3.01222 D34 -1.13897 0.00008 -0.00460 -0.00077 -0.00537 -1.14434 D35 0.97604 -0.00008 -0.00528 -0.00084 -0.00612 0.96993 D36 -1.16635 -0.00002 -0.00489 -0.00047 -0.00537 -1.17171 D37 0.95987 0.00006 -0.00382 -0.00113 -0.00495 0.95492 D38 3.07488 -0.00010 -0.00450 -0.00120 -0.00570 3.06918 D39 -1.02102 0.00000 0.00026 -0.00051 -0.00025 -1.02127 D40 1.09858 0.00000 0.00055 -0.00100 -0.00045 1.09813 D41 -3.11940 0.00001 0.00066 -0.00094 -0.00027 -3.11967 D42 3.14009 0.00000 -0.00021 -0.00034 -0.00055 3.13954 D43 -1.02350 0.00000 0.00008 -0.00083 -0.00076 -1.02425 D44 1.04171 0.00001 0.00019 -0.00077 -0.00058 1.04113 D45 1.04523 0.00001 0.00092 -0.00113 -0.00022 1.04501 D46 -3.11836 0.00001 0.00121 -0.00163 -0.00042 -3.11877 D47 -1.05315 0.00001 0.00132 -0.00156 -0.00024 -1.05339 D48 -0.04897 -0.00003 -0.00078 0.00007 -0.00071 -0.04968 D49 3.13938 -0.00005 -0.00051 0.00000 -0.00051 3.13886 D50 2.02680 -0.00002 -0.00138 0.00091 -0.00047 2.02633 D51 -1.06804 -0.00003 -0.00111 0.00084 -0.00027 -1.06831 D52 -2.15158 -0.00007 -0.00179 0.00099 -0.00079 -2.15238 D53 1.03676 -0.00008 -0.00152 0.00092 -0.00060 1.03617 D54 0.99732 0.00005 -0.00071 0.00014 -0.00057 0.99675 D55 3.09655 0.00005 -0.00069 0.00013 -0.00057 3.09598 D56 -1.08749 0.00004 -0.00062 -0.00000 -0.00062 -1.08811 D57 -1.12221 -0.00004 -0.00128 0.00082 -0.00047 -1.12267 D58 0.97702 -0.00003 -0.00127 0.00081 -0.00046 0.97656 D59 3.07617 -0.00004 -0.00120 0.00068 -0.00052 3.07565 D60 3.08323 -0.00001 -0.00120 0.00043 -0.00077 3.08246 D61 -1.10073 -0.00001 -0.00119 0.00042 -0.00077 -1.10150 D62 0.99842 -0.00001 -0.00112 0.00030 -0.00082 0.99759 D63 2.34972 -0.00001 0.00239 -0.00305 -0.00066 2.34905 D64 -0.79155 -0.00004 0.00134 -0.00292 -0.00157 -0.79312 D65 -1.80124 -0.00002 0.00261 -0.00356 -0.00095 -1.80219 D66 1.34068 -0.00005 0.00156 -0.00342 -0.00186 1.33882 D67 0.28693 -0.00001 0.00245 -0.00308 -0.00063 0.28631 D68 -2.85433 -0.00003 0.00140 -0.00294 -0.00154 -2.85587 D69 -0.01367 -0.00000 0.00001 -0.00062 -0.00061 -0.01428 D70 3.14027 0.00002 0.00068 -0.00002 0.00066 3.14093 D71 3.09838 -0.00002 -0.00108 -0.00039 -0.00146 3.09692 D72 -0.03087 -0.00000 -0.00040 0.00021 -0.00019 -0.03106 D73 2.86315 -0.00003 -0.00622 -0.00046 -0.00668 2.85647 D74 -0.27756 -0.00004 -0.00598 -0.00098 -0.00697 -0.28453 D75 -0.29138 -0.00005 -0.00692 -0.00109 -0.00801 -0.29939 D76 2.85110 -0.00006 -0.00669 -0.00161 -0.00830 2.84280 D77 3.12983 -0.00001 -0.00041 -0.00030 -0.00071 3.12912 D78 -0.03477 -0.00002 -0.00082 -0.00038 -0.00120 -0.03597 D79 -0.01264 -0.00000 -0.00064 0.00022 -0.00042 -0.01306 D80 3.10594 -0.00001 -0.00106 0.00014 -0.00091 3.10503 D81 -3.13304 0.00001 0.00033 0.00028 0.00061 -3.13243 D82 0.00197 0.00001 0.00046 0.00019 0.00065 0.00262 D83 0.00942 0.00000 0.00056 -0.00023 0.00033 0.00974 D84 -3.13876 -0.00000 0.00069 -0.00032 0.00037 -3.13839 D85 0.00666 0.00000 0.00026 -0.00011 0.00014 0.00680 D86 3.13750 -0.00000 0.00004 -0.00013 -0.00009 3.13741 D87 -3.11213 0.00001 0.00067 -0.00004 0.00064 -3.11150 D88 0.01871 0.00000 0.00045 -0.00005 0.00040 0.01911 D89 3.14080 0.00000 0.00010 0.00018 0.00027 3.14107 D90 0.00267 0.00000 0.00022 0.00001 0.00023 0.00290 D91 0.00985 0.00001 0.00031 0.00019 0.00050 0.01035 D92 -3.12828 0.00000 0.00044 0.00003 0.00047 -3.12781 D93 3.13922 -0.00001 -0.00018 -0.00019 -0.00036 3.13885 D94 -0.00051 -0.00000 -0.00014 -0.00010 -0.00023 -0.00074 D95 -0.00585 -0.00000 -0.00030 -0.00003 -0.00033 -0.00617 D96 3.13762 0.00000 -0.00026 0.00007 -0.00019 3.13742 D97 -0.00028 0.00000 -0.00009 0.00014 0.00004 -0.00023 D98 -3.13522 0.00001 -0.00023 0.00023 0.00000 -3.13522 D99 3.13943 -0.00000 -0.00014 0.00005 -0.00009 3.13934 D100 0.00449 0.00000 -0.00027 0.00014 -0.00013 0.00436 D101 -3.09855 0.00002 0.00066 0.00009 0.00076 -3.09779 D102 0.02881 -0.00000 0.00045 -0.00030 0.00016 0.02897 D103 -0.00134 0.00002 0.00040 0.00016 0.00055 -0.00079 D104 3.12602 0.00000 0.00018 -0.00023 -0.00005 3.12597 D105 -0.03344 -0.00005 -0.00195 0.00039 -0.00156 -0.03499 D106 3.09565 -0.00000 -0.00082 0.00001 -0.00081 3.09484 D107 -3.12955 -0.00006 -0.00170 0.00033 -0.00137 -3.13092 D108 -0.00047 -0.00002 -0.00057 -0.00005 -0.00062 -0.00109 D109 3.14147 -0.00001 -0.00015 0.00009 -0.00007 3.14140 D110 0.00230 -0.00001 0.00006 -0.00010 -0.00004 0.00227 D111 0.01427 0.00002 0.00006 0.00048 0.00054 0.01481 D112 -3.12490 0.00001 0.00028 0.00029 0.00057 -3.12433 D113 -3.14053 -0.00001 -0.00015 -0.00026 -0.00041 -3.14094 D114 -0.00109 -0.00001 0.00017 -0.00044 -0.00026 -0.00135 D115 -0.00137 -0.00001 -0.00037 -0.00007 -0.00044 -0.00181 D116 3.13808 -0.00000 -0.00005 -0.00025 -0.00029 3.13779 D117 -0.00045 0.00002 0.00020 0.00018 0.00038 -0.00008 D118 3.14087 0.00002 0.00061 -0.00008 0.00053 3.14140 D119 -3.13986 0.00001 -0.00013 0.00036 0.00023 -3.13964 D120 0.00146 0.00001 0.00028 0.00010 0.00038 0.00184 D121 3.13068 0.00004 0.00138 -0.00049 0.00089 3.13157 D122 0.00138 -0.00000 0.00028 -0.00012 0.00016 0.00154 D123 -0.01066 0.00004 0.00098 -0.00024 0.00074 -0.00992 D124 -3.13995 -0.00001 -0.00013 0.00013 0.00001 -3.13995 Item Value Threshold Converged? Maximum Force 0.000301 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.059972 0.000006 NO RMS Displacement 0.008618 0.000004 NO Predicted change in Energy=-5.387107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002603 7.949706 6.676273 2 9 0 -2.061881 10.779907 2.827655 3 9 0 2.417052 9.552270 0.016685 4 8 0 1.042585 8.393890 4.451735 5 7 0 1.098755 11.109530 5.120949 6 7 0 2.065601 10.799223 6.008549 7 7 0 2.805401 12.348883 4.531065 8 7 0 -0.523784 7.366204 6.468835 9 7 0 3.823760 4.331851 11.942511 10 6 0 3.062372 11.571222 5.614139 11 6 0 1.560771 12.024080 4.244944 12 6 0 -0.149101 10.394811 5.126161 13 6 0 -0.095587 9.163153 4.178061 14 6 0 -1.390952 8.306206 4.353074 15 6 0 -1.368679 7.084372 3.427736 16 6 0 -1.513889 7.858636 5.781155 17 6 0 -2.206166 7.279588 8.041180 18 6 0 -0.886644 7.039399 7.754960 19 6 0 3.027552 4.795984 11.233801 20 6 0 0.116669 6.473164 8.663028 21 6 0 -0.091540 6.438057 10.049136 22 6 0 0.857691 5.887115 10.895050 23 6 0 2.045450 5.364746 10.363697 24 6 0 2.268598 5.405316 8.981025 25 6 0 1.310728 5.955264 8.142693 26 6 0 0.032217 9.654218 2.745240 27 6 0 1.173662 9.357701 2.001260 28 6 0 1.309294 9.851834 0.711313 29 6 0 0.338014 10.647429 0.118639 30 6 0 -0.805877 10.951032 0.851055 31 6 0 -0.938304 10.453697 2.138140 32 1 0 4.010789 11.577198 6.133167 33 1 0 0.961508 12.413213 3.433709 34 1 0 0.908843 8.004704 5.335250 35 1 0 -2.253314 8.933476 4.109575 36 1 0 -2.744879 7.077196 8.956019 37 1 0 -0.994935 6.865032 10.474343 38 1 0 0.695167 5.864988 11.967908 39 1 0 3.191160 5.003306 8.574545 40 1 0 1.475851 5.983814 7.070962 41 1 0 1.955127 8.752444 2.443743 42 1 0 0.481343 11.017948 -0.890627 43 1 0 -1.597508 11.568215 0.439079 44 1 0 -0.957482 11.068217 4.835735 45 1 0 -0.314797 10.067241 6.154223 46 1 0 -0.476789 6.486305 3.626430 47 1 0 -2.253782 6.462087 3.585017 48 1 0 -1.346828 7.399138 2.381138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868969 0.000000 3 F 8.734471 5.428580 0.000000 4 O 4.637824 4.238918 4.785465 0.000000 5 N 5.405983 3.918861 5.496951 2.797446 0.000000 6 N 5.852545 5.211005 6.130321 3.042344 1.348672 7 N 7.595234 5.390151 5.324611 4.330794 2.190114 8 N 2.555005 5.222768 7.420083 2.752879 4.296734 9 N 9.349939 12.621362 13.094156 8.963638 9.994813 10 C 7.143348 5.886310 5.985323 3.940325 2.076581 11 C 6.583029 4.084151 4.972045 3.672814 1.348053 12 C 4.064954 3.014989 5.779426 2.424593 1.438053 13 C 4.020480 2.881632 4.876661 1.400749 2.470602 14 C 2.849871 2.982658 5.904053 2.437114 3.827127 15 C 3.737848 3.807572 5.661939 2.928755 5.015685 16 C 1.739482 4.190141 7.179819 2.930770 4.222569 17 C 1.716491 6.281233 9.535814 4.967914 5.841122 18 C 2.543522 6.296897 8.781220 4.058062 5.238873 19 C 8.190225 11.505344 12.199125 7.929781 8.997115 20 C 3.982114 7.572694 9.462130 4.720328 5.916647 21 C 4.704846 8.653537 10.800066 6.036756 6.893946 22 C 6.078999 9.876547 11.584637 6.916243 7.789222 23 C 6.764757 10.148205 11.168442 6.718091 7.834869 24 C 6.290577 9.246796 9.878191 5.563196 6.986185 25 C 4.973229 7.931034 8.955134 4.431926 5.978489 26 C 5.250573 2.378910 3.625306 2.349766 2.983192 27 C 6.424903 3.629647 2.349982 2.636464 3.578683 28 C 7.602058 4.087180 1.341408 4.023368 4.590317 29 C 7.838367 3.621577 2.352055 4.934631 5.080883 30 C 6.911347 2.348143 3.611091 4.787555 4.678112 31 C 5.579063 1.358038 4.070818 3.676880 3.671087 32 H 7.914627 6.959843 6.637144 4.665930 3.118211 33 H 6.793474 3.489395 4.688247 4.147036 2.136634 34 H 4.135309 4.776504 5.740801 0.974655 3.118002 35 H 2.849066 2.255942 6.240751 3.357257 4.122433 36 H 2.454574 7.192593 10.615235 6.030517 6.763209 37 H 4.430867 8.656585 11.323670 6.539167 7.145497 38 H 6.783874 10.737875 12.625081 7.937815 8.634174 39 H 7.116700 9.694860 9.722617 5.754129 7.320619 40 H 4.906838 7.315990 7.961317 3.585602 5.497065 41 H 6.567935 4.516010 2.596865 2.234575 3.668331 42 H 8.877498 4.511128 2.591987 5.978420 6.043892 43 H 7.346461 2.557805 4.512111 5.757416 5.422189 44 H 4.158751 2.309807 6.075263 3.361510 2.076335 45 H 3.461328 3.824429 6.737772 2.746098 2.037683 46 H 4.221709 4.646028 5.550200 2.574589 5.107851 47 H 3.511354 4.387937 6.640702 3.917793 5.932733 48 H 4.636044 3.484289 4.938968 3.314543 5.220579 6 7 8 9 10 6 N 0.000000 7 N 2.265328 0.000000 8 N 4.324627 6.298057 0.000000 9 N 8.951531 10.965372 7.620338 0.000000 10 C 1.321020 1.357881 5.592244 9.645542 0.000000 11 C 2.205773 1.317750 5.566586 11.115037 2.081966 12 C 2.418070 3.591883 3.334010 9.950162 3.454798 13 C 3.270801 4.323102 2.942792 9.949343 4.223010 14 C 4.572033 5.829605 2.472251 10.029370 5.664160 15 C 5.679347 6.808476 3.168842 10.345974 6.674308 16 C 4.638050 6.354629 1.302191 8.882061 5.895197 17 C 5.896390 7.945720 2.304383 7.763346 7.215687 18 C 5.089398 7.226016 1.375713 6.859614 6.380851 19 C 8.016700 10.100609 6.474790 1.162599 8.802593 20 C 5.436854 7.669842 2.454014 5.392842 6.630466 21 C 6.324505 8.589484 3.723822 4.832240 7.481025 22 C 7.033189 9.276224 4.866987 3.509072 8.065836 23 C 6.964284 9.131007 5.077080 2.592665 7.881166 24 C 6.162065 8.264588 4.237166 3.513012 7.069964 25 C 5.346807 7.493749 2.856218 4.836260 6.403189 26 C 4.011842 4.259218 4.405600 11.282428 4.592094 27 C 4.351080 4.243778 5.177510 11.450356 4.638943 28 C 5.434174 4.802509 6.533573 12.764503 5.483364 29 C 6.139922 5.334084 7.199592 13.850664 6.202906 30 C 5.904928 5.342077 6.670083 13.721059 6.167248 31 C 4.911507 4.830440 5.334731 12.501197 5.416349 32 H 2.098698 2.148299 6.197378 9.288622 1.081166 33 H 3.233231 2.146688 6.073745 12.078932 3.142746 34 H 3.098508 4.807862 1.935230 8.102004 4.175586 35 H 5.073474 6.118272 3.318693 10.929806 6.121922 36 H 6.758829 8.841748 3.347069 7.720302 8.067750 37 H 6.692388 8.935196 4.064142 5.638469 7.888697 38 H 7.857399 10.089629 5.829176 3.484142 8.862006 39 H 6.437691 8.393810 4.880380 3.492024 7.205422 40 H 4.966356 6.980894 2.504415 5.654524 5.988198 41 H 4.112097 4.244319 4.926258 10.642369 4.384394 42 H 7.082114 6.047096 8.276907 14.851433 7.019957 43 H 6.710344 6.061304 7.427499 14.631611 6.963888 44 H 3.253749 3.986505 4.069400 10.897025 4.125307 45 H 2.494656 4.192394 2.727317 9.139290 3.736163 46 H 5.544321 6.779451 2.975852 9.606955 6.506384 47 H 6.583413 7.819508 3.482345 10.550930 7.647358 48 H 6.030203 6.809050 4.169862 11.294382 6.877472 11 12 13 14 15 11 C 0.000000 12 C 2.520858 0.000000 13 C 3.306493 1.555229 0.000000 14 C 4.748363 2.549927 1.562997 0.000000 15 C 5.800881 3.915485 2.550506 1.532848 0.000000 16 C 5.400408 2.953615 2.506642 1.501615 2.481764 17 C 7.149226 4.736398 4.788115 3.914159 4.692905 18 C 6.569406 4.325892 4.234419 3.664963 4.354222 19 C 10.160755 8.873626 8.866206 8.898833 9.246524 20 C 7.239998 5.287663 5.234121 4.920230 5.476141 21 C 8.223286 6.316241 6.472687 6.133806 6.774344 22 C 9.076375 7.390064 7.533864 7.328427 7.883586 23 C 9.056533 7.586131 7.567960 7.522541 7.919655 24 C 8.169426 6.752800 6.540578 6.574602 6.847483 25 C 7.217029 5.562387 5.290234 5.214136 5.539397 26 C 3.194031 2.500028 1.520019 2.535287 3.005398 27 C 3.506215 3.548282 2.527311 3.635095 3.696803 28 C 4.155531 4.681092 3.803461 4.789855 4.712678 29 C 4.518484 5.037497 4.343961 5.138199 5.153474 30 C 4.274451 4.360879 3.843174 4.427364 4.680501 31 C 3.626307 3.091048 2.556746 3.118099 3.633267 32 H 3.125328 4.440359 5.149017 6.561016 7.512890 33 H 1.081037 2.858635 3.497771 4.821495 5.816043 34 H 4.215349 2.622132 1.920930 2.518855 3.110101 35 H 4.910947 2.756203 2.170997 1.093813 2.160247 36 H 8.074931 5.693192 5.847977 4.952846 5.697007 37 H 8.482501 6.463577 6.762644 6.301091 7.059919 38 H 9.916041 8.248732 8.496169 8.264208 8.870225 39 H 8.408025 7.219212 6.887387 7.051646 7.184191 40 H 6.669214 5.087201 4.576734 4.582464 4.751386 41 H 3.755455 3.784245 2.716977 3.878262 3.846867 42 H 5.343365 6.081735 5.428141 6.193177 6.127305 43 H 4.966603 5.044155 4.692556 5.099287 5.393448 44 H 2.757591 1.091468 2.191955 2.837176 4.245299 45 H 3.315467 1.091636 2.184180 2.739251 4.176351 46 H 5.933057 4.199166 2.759553 2.162347 1.092077 47 H 6.776584 4.719229 3.507887 2.176042 1.093336 48 H 5.772174 4.236007 2.811812 2.171002 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.433569 0.000000 18 C 2.227216 1.371405 0.000000 19 C 7.728898 6.614598 5.697032 0.000000 20 C 3.589352 2.536253 1.466918 4.230253 0.000000 21 C 4.717710 3.035079 2.501409 3.718678 1.402098 22 C 5.971868 4.412570 3.772351 2.452267 2.423734 23 C 6.315700 5.209313 4.266983 1.430068 2.800189 24 C 5.528576 4.941631 3.758858 2.454036 2.423266 25 C 4.144653 3.759346 2.480752 3.721070 1.401693 26 C 3.851148 6.220628 5.725284 10.228887 6.719112 27 C 4.874190 7.226508 6.536394 10.463554 7.336003 28 C 6.135674 8.526538 7.895878 11.799863 8.721670 29 C 6.578070 8.976740 8.534112 12.846005 9.512101 30 C 5.862599 8.193790 7.935445 12.664169 9.051481 31 C 4.509677 6.821167 6.573337 11.422292 7.715683 32 H 6.668859 7.794902 6.870712 8.542136 6.900401 33 H 5.690542 7.590590 7.139100 11.096492 7.958876 34 H 2.467752 4.189407 3.163951 7.041144 3.747967 35 H 2.120426 4.265570 4.329451 9.785753 5.692441 36 H 3.493672 1.080788 2.212918 6.611594 2.939244 37 H 4.825202 2.749404 2.727118 4.586734 2.161038 38 H 6.865164 5.083111 4.650838 2.668651 3.409805 39 H 6.171987 5.881927 4.630970 2.672338 3.408930 40 H 3.757274 4.022139 2.676471 4.598689 2.149770 41 H 4.896047 7.128601 6.262524 9.698906 6.874194 42 H 7.646887 10.048642 9.614906 13.863540 10.585857 43 H 6.504287 8.749556 8.633517 13.556560 9.825034 44 H 3.391875 5.117401 4.975768 9.805949 6.075894 45 H 2.540657 3.861204 3.472347 8.047332 4.404277 46 H 2.757120 4.807292 4.185529 8.544570 5.071458 47 H 2.705700 4.530779 4.426147 9.443107 5.604048 48 H 3.434991 5.726153 5.405473 10.211819 6.516241 21 22 23 24 25 21 C 0.000000 22 C 1.385694 0.000000 23 C 2.411984 1.402133 0.000000 24 C 2.788846 2.426166 1.401151 0.000000 25 C 2.415361 2.790225 2.412755 1.386636 0.000000 26 C 7.981598 9.016202 8.971821 7.870171 6.667035 27 C 8.654095 9.552189 9.307742 8.095514 7.022291 28 C 10.040475 10.937616 10.669789 9.438215 8.390987 29 C 10.794355 11.792443 11.652609 10.476106 9.346017 30 C 10.270438 11.370688 11.394165 10.310371 9.088767 31 C 8.912139 10.038064 10.122252 9.088203 7.832541 32 H 7.653410 8.061924 7.768816 7.016955 6.552456 33 H 8.976373 9.913241 9.943870 9.032819 8.000100 34 H 5.067136 5.949637 5.791937 4.679468 3.499064 35 H 6.795496 8.062340 8.386253 7.525066 6.151274 36 H 2.940002 4.260827 5.278379 5.284956 4.285811 37 H 1.085924 2.136712 3.392202 3.874457 3.402991 38 H 2.151512 1.085324 2.155689 3.407118 3.875479 39 H 3.874152 3.407484 2.155078 1.085339 2.151452 40 H 3.395963 3.874935 3.398498 2.147428 1.084752 41 H 8.208972 8.991055 8.614541 7.351026 6.381026 42 H 11.873584 12.859599 12.691136 11.495452 10.388432 43 H 10.997257 12.150319 12.257741 11.220202 9.965377 44 H 7.026221 8.176428 8.491498 7.723954 6.497926 45 H 5.328336 6.428345 6.738241 6.033099 4.848165 46 H 6.434430 7.414358 7.280820 6.113703 4.886087 47 H 6.816209 7.965453 8.101731 7.119381 5.808185 48 H 7.829279 8.923722 8.908846 7.784930 6.507141 26 27 28 29 30 26 C 0.000000 27 C 1.394390 0.000000 28 C 2.409737 1.387993 0.000000 29 C 2.824714 2.430220 1.388387 0.000000 30 C 2.443780 2.789309 2.387826 1.391796 0.000000 31 C 1.396297 2.383347 2.729427 2.396854 1.386170 32 H 5.568208 5.481616 6.298528 7.108326 7.175866 33 H 2.991593 3.381283 3.754073 3.807419 3.454233 34 H 3.193357 3.607800 4.995302 5.875617 5.632860 35 H 2.757631 4.045877 5.008367 5.057686 4.096774 36 H 7.275100 8.302068 9.597400 10.017488 9.190036 37 H 8.280920 9.094468 10.466480 11.105129 10.456519 38 H 9.992766 10.571758 11.957550 12.782976 12.316874 39 H 8.098809 8.138742 9.427622 10.559305 10.535845 40 H 5.853873 6.097238 7.445432 8.448596 8.280506 41 H 2.145153 1.082966 2.151063 3.407658 3.872155 42 H 3.909092 3.405692 2.147449 1.084640 2.166765 43 H 3.411417 3.873779 3.386676 2.167205 1.085044 44 H 2.710916 3.937244 4.860938 4.909824 3.989284 45 H 3.451402 4.468339 5.684130 6.098447 5.398688 46 H 3.327350 3.689185 4.797373 5.503041 5.267333 47 H 4.015062 4.758176 5.695969 6.020820 5.451752 48 H 2.668280 3.214521 3.982338 4.302207 3.905090 31 32 33 34 35 31 C 0.000000 32 H 6.458794 0.000000 33 H 3.021174 4.157416 0.000000 34 H 4.430692 4.798068 4.801415 0.000000 35 H 2.815471 7.093883 4.785441 3.516267 0.000000 36 H 7.819714 8.594042 8.526798 5.226846 5.213005 37 H 9.076012 8.130658 9.174994 5.597633 6.809717 38 H 10.970360 8.812883 10.760239 6.972531 8.936585 39 H 9.390769 7.060324 9.290116 4.970955 8.063776 40 H 7.081012 6.212192 7.404818 2.723636 5.601516 41 H 3.370400 5.081026 3.920273 3.164591 4.529761 42 H 3.392228 7.880573 4.569158 6.929931 6.068393 43 H 2.136238 7.992229 4.028697 6.553846 4.565575 44 H 2.766771 5.160050 2.730790 3.621850 2.600694 45 H 4.082527 4.581605 3.812313 2.534181 3.037081 46 H 4.262417 7.234590 6.101974 2.673122 3.062371 47 H 4.444871 8.479521 6.765862 3.930036 2.526445 48 H 3.091321 7.761312 5.619366 3.765838 2.482620 36 37 38 39 40 36 H 0.000000 37 H 2.326505 0.000000 38 H 4.730205 2.467239 0.000000 39 H 6.299453 4.959703 4.299697 0.000000 40 H 4.750103 4.297014 4.960208 2.482830 0.000000 41 H 8.204038 8.761034 10.031680 7.291813 5.413518 42 H 11.085777 12.189694 13.854264 11.537266 9.471983 43 H 9.696596 11.099079 13.065108 11.498486 9.198530 44 H 6.008308 7.032927 8.981800 8.244579 6.063704 45 H 4.764003 5.420348 7.244162 6.617638 4.552055 46 H 5.822190 6.877923 8.446287 6.335375 3.991253 47 H 5.428369 7.014975 8.906497 7.528003 5.127448 48 H 6.729580 8.118440 9.921165 8.043111 5.653769 41 42 43 44 45 41 H 0.000000 42 H 4.292152 0.000000 43 H 4.956658 2.528346 0.000000 44 H 4.423541 5.904572 4.471042 0.000000 45 H 4.544106 7.153153 6.046581 1.775784 0.000000 46 H 3.528222 6.469746 6.102543 4.763130 4.386238 47 H 4.925764 6.947530 6.033255 4.945819 4.832972 48 H 3.569070 5.209841 4.606044 4.431566 4.734980 46 47 48 46 H 0.000000 47 H 1.777641 0.000000 48 H 1.772282 1.774811 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342587 0.0741229 0.0660637 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.3985386152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.3441730884 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.002436 0.001957 -0.003064 Rot= 1.000000 -0.000105 0.000003 -0.000087 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24253863 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000114748 0.000017181 -0.000032463 2 9 0.000012784 0.000007868 -0.000059419 3 9 -0.000030505 0.000009784 0.000011069 4 8 0.000037682 0.000122572 -0.000092720 5 7 -0.000049083 0.000043324 0.000149667 6 7 -0.000001348 0.000123295 0.000003901 7 7 -0.000045128 0.000077678 0.000101838 8 7 0.000084125 0.000006161 0.000043998 9 7 -0.000015762 -0.000011841 0.000002580 10 6 0.000167346 -0.000096281 -0.000021830 11 6 -0.000011085 -0.000110212 -0.000170406 12 6 -0.000002422 -0.000136766 -0.000154658 13 6 0.000122895 0.000215655 0.000037721 14 6 -0.000021408 -0.000122412 0.000068920 15 6 0.000054011 -0.000045025 0.000011236 16 6 -0.000337399 0.000040801 -0.000032655 17 6 0.000035726 -0.000026694 0.000017011 18 6 -0.000019560 -0.000014027 -0.000007462 19 6 0.000033769 0.000017675 -0.000006849 20 6 -0.000025310 -0.000004441 0.000069839 21 6 -0.000013430 0.000024075 -0.000029335 22 6 -0.000001338 -0.000004441 -0.000011856 23 6 -0.000012569 -0.000010186 0.000036567 24 6 -0.000001097 0.000005758 -0.000035297 25 6 0.000049893 -0.000041727 -0.000007783 26 6 -0.000025604 -0.000024113 -0.000055062 27 6 -0.000014038 0.000027792 -0.000040869 28 6 0.000058707 -0.000021296 -0.000008497 29 6 -0.000035071 0.000003088 0.000029366 30 6 0.000018827 -0.000010079 -0.000008461 31 6 -0.000047032 0.000008571 0.000050516 32 1 -0.000025950 0.000002075 -0.000008539 33 1 0.000021584 0.000024785 0.000059222 34 1 -0.000000285 -0.000104407 0.000135897 35 1 -0.000054610 0.000010714 0.000005170 36 1 0.000001223 -0.000004565 -0.000000304 37 1 -0.000000493 0.000007417 -0.000013929 38 1 0.000000228 0.000001046 -0.000012271 39 1 -0.000004609 0.000001679 0.000009638 40 1 -0.000004510 -0.000000470 0.000009850 41 1 0.000006096 -0.000007598 0.000013691 42 1 0.000003988 0.000011593 -0.000013425 43 1 0.000004000 -0.000000560 -0.000012968 44 1 -0.000001549 -0.000017846 0.000002732 45 1 0.000016776 -0.000004076 0.000005475 46 1 -0.000022680 0.000012815 -0.000008568 47 1 -0.000021289 -0.000003841 -0.000001218 48 1 0.000000752 -0.000000498 -0.000029058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337399 RMS 0.000060097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232709 RMS 0.000033998 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 10 11 12 13 14 15 16 DE= -4.63D-06 DEPred=-5.39D-06 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 1.1949D+00 1.0107D-01 Trust test= 8.59D-01 RLast= 3.37D-02 DXMaxT set to 7.10D-01 ITU= 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00242 0.00325 0.00403 0.00449 0.00796 Eigenvalues --- 0.00917 0.01097 0.01235 0.01346 0.01625 Eigenvalues --- 0.01726 0.01788 0.01827 0.02018 0.02058 Eigenvalues --- 0.02122 0.02149 0.02154 0.02169 0.02178 Eigenvalues --- 0.02183 0.02198 0.02213 0.02223 0.02230 Eigenvalues --- 0.02264 0.02271 0.02327 0.02334 0.02352 Eigenvalues --- 0.02377 0.02428 0.02492 0.02616 0.02908 Eigenvalues --- 0.03343 0.04397 0.04760 0.05142 0.05382 Eigenvalues --- 0.05466 0.05598 0.05718 0.05795 0.06226 Eigenvalues --- 0.06526 0.07580 0.09062 0.09397 0.12486 Eigenvalues --- 0.15784 0.15889 0.15959 0.15990 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16007 0.16011 0.16057 0.16452 0.16822 Eigenvalues --- 0.17708 0.19554 0.20098 0.22041 0.22133 Eigenvalues --- 0.22420 0.22972 0.23290 0.23467 0.23728 Eigenvalues --- 0.23901 0.24283 0.24447 0.24685 0.24966 Eigenvalues --- 0.24990 0.24998 0.25178 0.25598 0.25800 Eigenvalues --- 0.26998 0.28116 0.28667 0.29348 0.29772 Eigenvalues --- 0.31750 0.31874 0.34632 0.35031 0.35793 Eigenvalues --- 0.36942 0.38611 0.39035 0.42027 0.42514 Eigenvalues --- 0.42752 0.43652 0.44921 0.45818 0.45902 Eigenvalues --- 0.46455 0.46698 0.46845 0.47305 0.47399 Eigenvalues --- 0.47691 0.48161 0.48511 0.49393 0.49717 Eigenvalues --- 0.49907 0.50506 0.50699 0.51588 0.52364 Eigenvalues --- 0.52726 0.54524 0.54860 0.58271 0.59546 Eigenvalues --- 0.61130 0.61984 0.62394 0.63093 0.63726 Eigenvalues --- 0.64989 0.66282 0.67776 0.68830 0.75058 Eigenvalues --- 0.78776 1.21094 1.38315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.06003943D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26891 -0.09757 -0.11834 -0.13543 0.01975 RFO-DIIS coefs: 0.04656 -0.00953 0.00325 0.02241 Iteration 1 RMS(Cart)= 0.00418699 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28715 -0.00011 -0.00008 -0.00022 -0.00030 3.28685 R2 3.24370 0.00002 0.00003 -0.00001 0.00002 3.24372 R3 2.56632 -0.00004 -0.00001 -0.00007 -0.00008 2.56624 R4 2.53489 -0.00003 -0.00006 -0.00001 -0.00007 2.53482 R5 2.64703 0.00003 0.00012 -0.00015 -0.00002 2.64701 R6 1.84183 0.00016 0.00023 0.00000 0.00023 1.84207 R7 2.54862 0.00004 0.00002 0.00001 0.00003 2.54865 R8 2.54745 0.00002 -0.00003 0.00004 0.00001 2.54746 R9 2.71753 0.00008 0.00011 0.00002 0.00013 2.71765 R10 2.49637 0.00001 0.00001 0.00001 0.00002 2.49639 R11 2.56602 -0.00000 -0.00003 0.00001 -0.00003 2.56600 R12 2.49019 0.00005 0.00002 0.00004 0.00005 2.49024 R13 2.46078 0.00012 0.00007 0.00011 0.00017 2.46096 R14 2.59972 0.00001 0.00002 -0.00001 0.00000 2.59973 R15 2.19699 -0.00000 -0.00003 0.00001 -0.00001 2.19698 R16 2.04311 -0.00003 -0.00002 -0.00003 -0.00005 2.04306 R17 2.04286 -0.00005 -0.00002 -0.00005 -0.00007 2.04279 R18 2.93896 -0.00010 -0.00028 -0.00013 -0.00041 2.93855 R19 2.06258 -0.00001 -0.00002 -0.00001 -0.00004 2.06254 R20 2.06289 0.00000 -0.00004 0.00003 -0.00001 2.06288 R21 2.95364 0.00023 0.00024 0.00041 0.00064 2.95428 R22 2.87242 0.00009 -0.00016 0.00022 0.00006 2.87248 R23 2.89666 0.00004 -0.00005 0.00008 0.00003 2.89669 R24 2.83764 0.00001 -0.00009 0.00001 -0.00008 2.83756 R25 2.06701 0.00005 0.00003 0.00004 0.00007 2.06708 R26 2.06373 -0.00003 -0.00004 -0.00004 -0.00008 2.06364 R27 2.06611 0.00002 -0.00002 0.00002 0.00000 2.06611 R28 2.06571 0.00003 -0.00001 0.00004 0.00003 2.06573 R29 2.59158 -0.00003 -0.00001 -0.00003 -0.00005 2.59153 R30 2.04239 0.00000 -0.00005 0.00001 -0.00003 2.04236 R31 2.77207 0.00002 -0.00001 0.00000 -0.00001 2.77207 R32 2.70244 0.00001 -0.00009 0.00009 0.00000 2.70244 R33 2.64958 -0.00005 -0.00003 -0.00006 -0.00009 2.64949 R34 2.64882 0.00005 0.00005 0.00001 0.00006 2.64888 R35 2.61858 0.00000 0.00001 -0.00000 0.00000 2.61858 R36 2.05210 -0.00000 -0.00001 -0.00001 -0.00002 2.05208 R37 2.64965 0.00000 0.00003 -0.00002 0.00000 2.64965 R38 2.05096 -0.00001 -0.00001 -0.00001 -0.00003 2.05094 R39 2.64779 0.00002 0.00001 0.00005 0.00006 2.64785 R40 2.62036 -0.00001 -0.00000 -0.00004 -0.00004 2.62032 R41 2.05099 -0.00001 -0.00001 -0.00001 -0.00002 2.05097 R42 2.04988 -0.00001 0.00000 -0.00001 -0.00001 2.04987 R43 2.63502 0.00002 -0.00000 0.00002 0.00002 2.63503 R44 2.63862 0.00005 -0.00004 0.00009 0.00006 2.63867 R45 2.62293 -0.00001 0.00002 -0.00003 -0.00001 2.62292 R46 2.04651 0.00001 -0.00003 0.00004 0.00000 2.04651 R47 2.62367 0.00000 0.00003 -0.00002 0.00001 2.62368 R48 2.63011 -0.00003 0.00002 -0.00006 -0.00004 2.63007 R49 2.04967 0.00002 -0.00002 0.00002 0.00000 2.04967 R50 2.61948 0.00001 -0.00000 0.00001 0.00001 2.61949 R51 2.05044 0.00000 -0.00002 0.00001 -0.00001 2.05042 A1 1.56244 0.00003 -0.00001 0.00006 0.00006 1.56250 A2 1.85970 0.00007 0.00002 0.00008 0.00010 1.85980 A3 1.91566 -0.00005 0.00005 -0.00014 -0.00008 1.91558 A4 2.10057 0.00006 0.00007 0.00008 0.00016 2.10072 A5 2.26131 -0.00000 0.00001 -0.00010 -0.00008 2.26123 A6 1.78234 0.00008 -0.00007 0.00018 0.00011 1.78245 A7 1.78316 0.00005 -0.00002 0.00008 0.00005 1.78321 A8 1.96383 0.00000 -0.00000 -0.00006 -0.00006 1.96376 A9 2.01533 -0.00007 0.00006 -0.00016 -0.00010 2.01523 A10 2.11976 0.00003 -0.00006 0.00007 0.00001 2.11977 A11 2.14808 0.00003 -0.00001 0.00008 0.00007 2.14815 A12 1.92819 -0.00001 -0.00001 0.00002 0.00000 1.92819 A13 2.14345 0.00002 0.00004 0.00003 0.00008 2.14353 A14 2.21154 -0.00001 -0.00003 -0.00005 -0.00008 2.21146 A15 1.94071 0.00010 0.00022 0.00015 0.00036 1.94107 A16 1.91248 -0.00001 -0.00007 0.00015 0.00008 1.91256 A17 1.85903 -0.00005 -0.00002 -0.00029 -0.00031 1.85872 A18 1.93038 -0.00004 -0.00002 0.00015 0.00014 1.93051 A19 1.91952 -0.00002 -0.00033 -0.00001 -0.00033 1.91919 A20 1.90002 0.00002 0.00022 -0.00017 0.00004 1.90006 A21 1.92173 -0.00004 0.00003 -0.00027 -0.00024 1.92149 A22 1.92883 0.00004 0.00025 -0.00018 0.00006 1.92890 A23 1.86844 -0.00000 0.00045 -0.00059 -0.00013 1.86831 A24 1.91498 -0.00001 -0.00003 -0.00009 -0.00012 1.91485 A25 1.89831 0.00006 0.00002 0.00073 0.00075 1.89907 A26 1.93089 -0.00004 -0.00072 0.00041 -0.00031 1.93058 A27 1.93627 -0.00000 0.00004 -0.00002 0.00002 1.93628 A28 1.91533 0.00004 0.00004 -0.00001 0.00003 1.91536 A29 1.89026 -0.00001 -0.00021 0.00010 -0.00012 1.89014 A30 1.91529 -0.00002 -0.00008 0.00011 0.00002 1.91531 A31 1.91154 0.00001 0.00006 0.00000 0.00007 1.91160 A32 1.89452 -0.00002 0.00015 -0.00018 -0.00003 1.89449 A33 1.91618 0.00001 0.00005 0.00005 0.00009 1.91628 A34 1.93379 -0.00001 -0.00006 -0.00006 -0.00012 1.93367 A35 1.92703 0.00001 0.00004 0.00004 0.00008 1.92710 A36 1.89999 0.00000 0.00002 0.00000 0.00002 1.90001 A37 1.89185 -0.00001 0.00000 -0.00001 -0.00001 1.89184 A38 1.89421 -0.00000 -0.00006 -0.00001 -0.00007 1.89414 A39 1.98097 -0.00002 0.00002 0.00001 0.00002 1.98100 A40 2.14582 0.00010 0.00038 0.00020 0.00058 2.14639 A41 2.15639 -0.00008 -0.00040 -0.00020 -0.00060 2.15579 A42 1.92715 0.00001 0.00003 -0.00007 -0.00003 1.92711 A43 2.11170 -0.00000 0.00001 0.00001 0.00002 2.11172 A44 2.24394 -0.00001 -0.00005 0.00006 0.00001 2.24395 A45 1.99028 -0.00002 -0.00004 0.00005 0.00001 1.99030 A46 2.08290 0.00007 0.00003 0.00010 0.00014 2.08304 A47 2.20992 -0.00005 0.00000 -0.00016 -0.00015 2.20977 A48 2.11773 -0.00006 -0.00002 -0.00010 -0.00012 2.11761 A49 2.08917 0.00005 -0.00002 0.00007 0.00005 2.08922 A50 2.07628 0.00001 0.00003 0.00003 0.00006 2.07635 A51 2.10800 -0.00000 -0.00004 -0.00000 -0.00004 2.10795 A52 2.09531 -0.00001 -0.00002 -0.00005 -0.00006 2.09524 A53 2.07965 0.00002 0.00006 0.00005 0.00010 2.07975 A54 2.09102 0.00001 0.00002 0.00001 0.00003 2.09105 A55 2.10479 -0.00001 0.00001 -0.00001 -0.00000 2.10479 A56 2.08732 -0.00000 -0.00003 -0.00000 -0.00003 2.08729 A57 2.09365 0.00001 0.00005 0.00000 0.00005 2.09370 A58 2.09735 -0.00001 -0.00007 0.00003 -0.00003 2.09731 A59 2.09219 -0.00001 0.00002 -0.00004 -0.00002 2.09217 A60 2.09217 -0.00000 -0.00004 0.00003 -0.00001 2.09217 A61 2.08775 -0.00000 -0.00003 -0.00002 -0.00005 2.08770 A62 2.10326 0.00001 0.00007 -0.00001 0.00006 2.10332 A63 2.10664 -0.00001 0.00001 -0.00004 -0.00003 2.10661 A64 2.07912 -0.00000 -0.00006 -0.00000 -0.00007 2.07905 A65 2.09741 0.00001 0.00006 0.00004 0.00010 2.09751 A66 2.09795 -0.00004 0.00026 -0.00042 -0.00016 2.09778 A67 2.13695 0.00006 -0.00036 0.00053 0.00018 2.13712 A68 2.04739 -0.00002 0.00010 -0.00010 0.00001 2.04740 A69 2.09457 0.00003 -0.00005 0.00014 0.00009 2.09466 A70 2.08466 -0.00002 -0.00003 -0.00011 -0.00014 2.08451 A71 2.10386 -0.00000 0.00007 -0.00002 0.00005 2.10391 A72 2.07425 0.00002 0.00003 0.00006 0.00009 2.07433 A73 2.07674 -0.00000 0.00001 0.00002 0.00003 2.07677 A74 2.13219 -0.00001 -0.00004 -0.00008 -0.00012 2.13208 A75 2.06613 0.00001 0.00005 -0.00000 0.00005 2.06618 A76 2.09500 -0.00000 -0.00007 0.00003 -0.00004 2.09496 A77 2.12205 -0.00001 0.00002 -0.00002 -0.00000 2.12205 A78 2.08160 0.00002 -0.00001 0.00009 0.00008 2.08168 A79 2.12223 -0.00002 -0.00010 -0.00005 -0.00015 2.12208 A80 2.07936 0.00000 0.00011 -0.00004 0.00007 2.07943 A81 2.08500 0.00007 -0.00006 0.00028 0.00021 2.08522 A82 2.05363 -0.00005 0.00012 -0.00022 -0.00010 2.05354 A83 2.14449 -0.00002 -0.00006 -0.00006 -0.00011 2.14438 A84 3.14422 0.00004 0.00022 0.00026 0.00048 3.14470 A85 3.14226 -0.00000 0.00272 -0.00153 0.00119 3.14346 D1 -0.00041 -0.00001 0.00036 -0.00076 -0.00040 -0.00081 D2 3.14065 -0.00000 0.00018 0.00046 0.00064 3.14129 D3 0.00820 0.00000 -0.00035 0.00061 0.00026 0.00846 D4 -3.10567 0.00000 -0.00006 0.00041 0.00036 -3.10532 D5 1.18460 -0.00000 0.00201 0.00019 0.00221 1.18681 D6 -0.93378 0.00001 0.00187 0.00061 0.00248 -0.93130 D7 -3.03778 0.00004 0.00232 0.00058 0.00290 -3.03488 D8 0.01220 -0.00002 -0.00113 0.00061 -0.00052 0.01168 D9 3.05031 -0.00003 0.00030 -0.00086 -0.00057 3.04974 D10 -0.01435 -0.00003 0.00088 -0.00148 -0.00061 -0.01495 D11 3.12814 0.00003 0.00049 0.00045 0.00094 3.12909 D12 -3.04005 -0.00002 -0.00072 0.00016 -0.00056 -3.04062 D13 0.10244 0.00004 -0.00110 0.00209 0.00098 0.10342 D14 -1.58525 0.00001 -0.00232 0.00162 -0.00070 -1.58596 D15 2.55852 -0.00001 -0.00240 0.00123 -0.00117 2.55734 D16 0.50594 0.00001 -0.00260 0.00151 -0.00109 0.50485 D17 1.42990 -0.00001 -0.00058 -0.00018 -0.00076 1.42913 D18 -0.70952 -0.00002 -0.00066 -0.00057 -0.00123 -0.71075 D19 -2.76209 -0.00001 -0.00086 -0.00029 -0.00115 -2.76324 D20 -0.00665 0.00006 0.00108 0.00044 0.00151 -0.00514 D21 3.12808 -0.00001 0.00034 -0.00051 -0.00017 3.12792 D22 -0.00153 -0.00007 -0.00058 -0.00129 -0.00187 -0.00340 D23 -3.13614 -0.00000 0.00017 -0.00033 -0.00016 -3.13630 D24 0.00939 0.00006 -0.00019 0.00160 0.00141 0.01079 D25 -3.13315 -0.00000 0.00021 -0.00042 -0.00022 -3.13336 D26 -0.00758 0.00002 -0.00027 0.00069 0.00043 -0.00715 D27 3.13455 0.00001 -0.00008 -0.00054 -0.00062 3.13393 D28 0.01428 -0.00001 -0.00002 -0.00021 -0.00022 0.01406 D29 -3.13985 -0.00001 0.00003 -0.00045 -0.00042 -3.14027 D30 0.88316 -0.00003 0.00085 -0.00020 0.00065 0.88381 D31 3.00979 -0.00001 0.00116 -0.00067 0.00049 3.01028 D32 -1.15913 -0.00004 0.00027 0.00023 0.00050 -1.15863 D33 3.01222 0.00000 0.00090 0.00020 0.00109 3.01331 D34 -1.14434 0.00002 0.00121 -0.00027 0.00094 -1.14340 D35 0.96993 -0.00000 0.00032 0.00063 0.00095 0.97088 D36 -1.17171 -0.00001 0.00095 0.00007 0.00102 -1.17070 D37 0.95492 0.00000 0.00126 -0.00040 0.00086 0.95578 D38 3.06918 -0.00002 0.00037 0.00050 0.00087 3.07005 D39 -1.02127 -0.00001 0.00048 -0.00022 0.00025 -1.02102 D40 1.09813 -0.00000 0.00043 -0.00011 0.00032 1.09844 D41 -3.11967 -0.00001 0.00052 -0.00028 0.00024 -3.11944 D42 3.13954 0.00003 0.00030 0.00029 0.00059 3.14013 D43 -1.02425 0.00003 0.00025 0.00040 0.00065 -1.02360 D44 1.04113 0.00002 0.00034 0.00024 0.00057 1.04171 D45 1.04501 -0.00001 0.00074 -0.00081 -0.00007 1.04495 D46 -3.11877 -0.00001 0.00070 -0.00070 -0.00000 -3.11878 D47 -1.05339 -0.00001 0.00078 -0.00087 -0.00008 -1.05347 D48 -0.04968 0.00001 0.00030 0.00071 0.00101 -0.04868 D49 3.13886 0.00001 0.00011 0.00036 0.00047 3.13933 D50 2.02633 -0.00001 0.00060 0.00046 0.00106 2.02738 D51 -1.06831 -0.00002 0.00042 0.00011 0.00052 -1.06779 D52 -2.15238 -0.00002 0.00013 0.00106 0.00119 -2.15119 D53 1.03617 -0.00002 -0.00005 0.00071 0.00066 1.03683 D54 0.99675 0.00002 -0.00019 0.00062 0.00043 0.99718 D55 3.09598 0.00002 -0.00017 0.00061 0.00044 3.09642 D56 -1.08811 0.00002 -0.00025 0.00058 0.00033 -1.08779 D57 -1.12267 -0.00002 -0.00022 0.00058 0.00036 -1.12231 D58 0.97656 -0.00002 -0.00019 0.00057 0.00037 0.97693 D59 3.07565 -0.00003 -0.00028 0.00054 0.00026 3.07591 D60 3.08246 0.00001 -0.00040 0.00073 0.00033 3.08279 D61 -1.10150 0.00001 -0.00037 0.00072 0.00035 -1.10115 D62 0.99759 0.00001 -0.00045 0.00069 0.00024 0.99783 D63 2.34905 -0.00003 -0.00274 -0.00166 -0.00439 2.34466 D64 -0.79312 -0.00002 -0.00294 -0.00031 -0.00325 -0.79637 D65 -1.80219 -0.00002 -0.00271 -0.00162 -0.00433 -1.80652 D66 1.33882 -0.00001 -0.00291 -0.00028 -0.00319 1.33563 D67 0.28631 -0.00003 -0.00259 -0.00167 -0.00426 0.28205 D68 -2.85587 -0.00002 -0.00279 -0.00032 -0.00311 -2.85898 D69 -0.01428 0.00001 0.00029 -0.00037 -0.00008 -0.01436 D70 3.14093 -0.00000 0.00024 -0.00010 0.00013 3.14106 D71 3.09692 0.00000 -0.00003 -0.00016 -0.00019 3.09673 D72 -0.03106 -0.00000 -0.00009 0.00011 0.00002 -0.03103 D73 2.85647 -0.00003 -0.00028 -0.00131 -0.00159 2.85488 D74 -0.28453 -0.00003 -0.00062 -0.00104 -0.00166 -0.28619 D75 -0.29939 -0.00002 -0.00023 -0.00159 -0.00181 -0.30120 D76 2.84280 -0.00002 -0.00056 -0.00132 -0.00188 2.84091 D77 3.12912 -0.00000 -0.00035 0.00009 -0.00025 3.12887 D78 -0.03597 -0.00000 -0.00042 0.00009 -0.00033 -0.03630 D79 -0.01306 -0.00000 -0.00002 -0.00017 -0.00019 -0.01325 D80 3.10503 -0.00000 -0.00009 -0.00018 -0.00026 3.10477 D81 -3.13243 0.00000 0.00035 -0.00013 0.00022 -3.13221 D82 0.00262 0.00000 0.00034 -0.00012 0.00021 0.00284 D83 0.00974 0.00000 0.00002 0.00013 0.00015 0.00989 D84 -3.13839 -0.00000 0.00001 0.00014 0.00015 -3.13824 D85 0.00680 0.00000 -0.00007 0.00011 0.00005 0.00685 D86 3.13741 0.00000 -0.00003 0.00004 0.00001 3.13742 D87 -3.11150 0.00000 0.00000 0.00012 0.00013 -3.11137 D88 0.01911 0.00000 0.00004 0.00005 0.00009 0.01920 D89 3.14107 0.00000 0.00034 -0.00014 0.00021 3.14128 D90 0.00290 -0.00000 0.00015 -0.00002 0.00013 0.00303 D91 0.01035 0.00000 0.00031 -0.00007 0.00025 0.01060 D92 -3.12781 0.00000 0.00011 0.00005 0.00016 -3.12765 D93 3.13885 -0.00000 -0.00034 0.00010 -0.00024 3.13861 D94 -0.00074 -0.00000 -0.00031 0.00011 -0.00020 -0.00094 D95 -0.00617 -0.00000 -0.00014 -0.00002 -0.00016 -0.00633 D96 3.13742 0.00000 -0.00011 -0.00000 -0.00011 3.13731 D97 -0.00023 0.00000 0.00006 -0.00004 0.00002 -0.00021 D98 -3.13522 0.00000 0.00007 -0.00005 0.00002 -3.13519 D99 3.13934 -0.00000 0.00003 -0.00005 -0.00003 3.13932 D100 0.00436 0.00000 0.00004 -0.00006 -0.00002 0.00434 D101 -3.09779 0.00000 -0.00015 -0.00020 -0.00035 -3.09814 D102 0.02897 -0.00000 -0.00052 0.00011 -0.00041 0.02855 D103 -0.00079 0.00000 0.00001 0.00015 0.00016 -0.00063 D104 3.12597 0.00000 -0.00036 0.00046 0.00010 3.12606 D105 -0.03499 -0.00001 -0.00012 0.00035 0.00023 -0.03477 D106 3.09484 -0.00000 0.00011 0.00025 0.00037 3.09520 D107 -3.13092 -0.00001 -0.00030 0.00002 -0.00029 -3.13121 D108 -0.00109 -0.00000 -0.00007 -0.00008 -0.00015 -0.00124 D109 3.14140 -0.00000 0.00009 -0.00006 0.00003 3.14143 D110 0.00227 -0.00000 0.00005 -0.00009 -0.00004 0.00223 D111 0.01481 0.00000 0.00047 -0.00037 0.00010 0.01491 D112 -3.12433 -0.00000 0.00043 -0.00040 0.00003 -3.12429 D113 -3.14094 -0.00000 -0.00009 -0.00008 -0.00018 -3.14112 D114 -0.00135 -0.00000 -0.00032 0.00009 -0.00023 -0.00158 D115 -0.00181 -0.00000 -0.00006 -0.00006 -0.00011 -0.00192 D116 3.13779 -0.00000 -0.00028 0.00011 -0.00017 3.13762 D117 -0.00008 0.00000 -0.00000 0.00013 0.00013 0.00005 D118 3.14140 0.00000 0.00002 0.00012 0.00014 3.14155 D119 -3.13964 0.00000 0.00023 -0.00004 0.00019 -3.13945 D120 0.00184 0.00000 0.00025 -0.00005 0.00020 0.00205 D121 3.13157 0.00000 0.00029 -0.00016 0.00014 3.13170 D122 0.00154 -0.00000 0.00007 -0.00007 -0.00000 0.00153 D123 -0.00992 0.00000 0.00027 -0.00015 0.00012 -0.00979 D124 -3.13995 -0.00000 0.00004 -0.00006 -0.00001 -3.13996 Item Value Threshold Converged? Maximum Force 0.000233 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.022714 0.000006 NO RMS Displacement 0.004187 0.000004 NO Predicted change in Energy=-1.033000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000414 7.955016 6.678393 2 9 0 -2.061957 10.779449 2.825667 3 9 0 2.417901 9.549769 0.016948 4 8 0 1.043952 8.396854 4.453068 5 7 0 1.096358 11.113150 5.121131 6 7 0 2.063417 10.805305 6.009380 7 7 0 2.800860 12.355641 4.531536 8 7 0 -0.523245 7.365544 6.468721 9 7 0 3.820517 4.323180 11.941552 10 6 0 3.059251 11.578271 5.614464 11 6 0 1.557162 12.027852 4.244639 12 6 0 -0.150301 10.396209 5.126188 13 6 0 -0.095000 9.164609 4.178470 14 6 0 -1.389759 8.306099 4.353352 15 6 0 -1.365519 7.083598 3.428923 16 6 0 -1.513140 7.859495 5.781653 17 6 0 -2.204104 7.284009 8.042952 18 6 0 -0.885473 7.040577 7.755492 19 6 0 3.025752 4.788930 11.232294 20 6 0 0.117311 6.472502 8.662991 21 6 0 -0.088921 6.440755 10.049425 22 6 0 0.859544 5.887797 10.894885 23 6 0 2.044544 5.360024 10.362707 24 6 0 2.265811 5.397391 8.979611 25 6 0 1.308719 5.949352 8.141747 26 6 0 0.032762 9.654484 2.745201 27 6 0 1.174344 9.357357 2.001657 28 6 0 1.310061 9.849911 0.711121 29 6 0 0.338582 10.644514 0.117427 30 6 0 -0.805515 10.948571 0.849293 31 6 0 -0.938031 10.452838 2.136991 32 1 0 4.007397 11.586294 6.133903 33 1 0 0.957391 12.415963 3.433341 34 1 0 0.909325 8.006034 5.335864 35 1 0 -2.252652 8.932312 4.108848 36 1 0 -2.742320 7.083424 8.958459 37 1 0 -0.990036 6.871999 10.475140 38 1 0 0.698600 5.868249 11.968015 39 1 0 3.186300 4.991286 8.572529 40 1 0 1.472260 5.975477 7.069719 41 1 0 1.955875 8.752868 2.445080 42 1 0 0.481982 11.013976 -0.892216 43 1 0 -1.597249 11.564930 0.436297 44 1 0 -0.959924 11.068213 4.836042 45 1 0 -0.315108 10.068239 6.154260 46 1 0 -0.473348 6.486430 3.628819 47 1 0 -2.250266 6.460727 3.585904 48 1 0 -1.343058 7.397539 2.382076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868431 0.000000 3 F 8.733626 5.428641 0.000000 4 O 4.637261 4.239323 4.784987 0.000000 5 N 5.402075 3.918605 5.499393 2.797735 0.000000 6 N 5.849283 5.211085 6.132803 3.043362 1.348687 7 N 7.591395 5.389004 5.329267 4.331845 2.190145 8 N 2.554957 5.224387 7.419336 2.753646 4.299263 9 N 9.349662 12.624827 13.095066 8.965575 10.002143 10 C 7.139990 5.885769 5.988183 3.941026 2.076696 11 C 6.578955 4.082893 4.975453 3.673006 1.348058 12 C 4.061023 3.015575 5.780696 2.424202 1.438120 13 C 4.019224 2.882135 4.876606 1.400737 2.470781 14 C 2.850138 2.983811 5.903337 2.437443 3.827506 15 C 3.740495 3.808971 5.660198 2.929004 5.016144 16 C 1.739325 4.191084 7.179271 2.931316 4.222800 17 C 1.716503 6.281589 9.534848 4.967450 5.838870 18 C 2.543485 6.298131 8.780284 4.058100 5.239596 19 C 8.190042 11.508365 12.199142 7.931113 9.003590 20 C 3.982045 7.574520 9.461308 4.720725 5.919368 21 C 4.704640 8.654468 10.798181 6.035639 6.893783 22 C 6.078772 9.878041 11.583092 6.915662 7.790804 23 C 6.764596 10.150886 11.168173 6.719179 7.840385 24 C 6.290483 9.250251 9.879003 5.565906 6.994668 25 C 4.973201 7.934229 8.955760 4.434718 5.986153 26 C 5.249605 2.379048 3.625357 2.349670 2.983955 27 C 6.423941 3.629736 2.350006 2.636092 3.580504 28 C 7.601260 4.087279 1.341369 4.022978 4.592345 29 C 7.837638 3.621514 2.352048 4.934299 5.082411 30 C 6.910670 2.348042 3.611074 4.787377 4.678975 31 C 5.578250 1.357998 4.070920 3.676893 3.671491 32 H 7.911514 6.959345 6.640111 4.666877 3.118288 33 H 6.789303 3.487679 4.692536 4.147357 2.136649 34 H 4.134132 4.777179 5.740190 0.974779 3.120138 35 H 2.849003 2.257173 6.240109 3.357500 4.122698 36 H 2.454584 7.192679 10.614205 6.029884 6.760120 37 H 4.430556 8.656304 11.320700 6.536638 7.141835 38 H 6.783613 10.738859 12.622900 7.936470 8.634062 39 H 7.116662 9.699147 9.724617 5.758256 7.331932 40 H 4.906783 7.319891 7.963126 3.590735 5.507629 41 H 6.566757 4.516065 2.596988 2.233912 3.670279 42 H 8.876849 4.511018 2.591961 5.978060 6.045464 43 H 7.346027 2.557738 4.512001 5.757352 5.422850 44 H 4.153294 2.310729 6.077749 3.361301 2.076437 45 H 3.457064 3.825811 6.738304 2.744928 2.037506 46 H 4.224063 4.647444 5.548782 2.575132 5.108572 47 H 3.515553 4.389166 6.638630 3.918219 5.933115 48 H 4.638529 3.485815 4.936672 3.314431 5.221010 6 7 8 9 10 6 N 0.000000 7 N 2.265257 0.000000 8 N 4.328253 6.301066 0.000000 9 N 8.960804 10.975813 7.620770 0.000000 10 C 1.321030 1.357868 5.595633 9.656495 0.000000 11 C 2.205726 1.317778 5.568820 11.123274 2.082022 12 C 2.418251 3.591982 3.335628 9.954811 3.454984 13 C 3.271525 4.323581 2.943684 9.951691 4.223405 14 C 4.573060 5.830251 2.471897 10.029526 5.664910 15 C 5.680445 6.809472 3.166905 10.343100 6.675123 16 C 4.639118 6.355212 1.302283 8.882442 5.896102 17 C 5.894631 7.943624 2.304374 7.762837 7.213955 18 C 5.090976 7.227230 1.375716 6.859569 6.382438 19 C 8.025066 10.109691 6.475025 1.162592 8.812280 20 C 5.440787 7.673440 2.454110 5.392799 6.634561 21 C 6.324857 8.589750 3.723616 4.831974 7.481573 22 C 7.035578 9.278681 4.866906 3.508689 8.068646 23 C 6.971578 9.138558 5.077281 2.592658 7.889362 24 C 6.173230 8.275802 4.237573 3.513422 7.082163 25 C 5.356943 7.503376 2.856696 4.836536 6.413754 26 C 4.012831 4.260236 4.406018 11.284625 4.592740 27 C 4.353027 4.246828 5.177237 11.451928 4.640874 28 C 5.436163 4.805907 6.533226 12.765960 5.485406 29 C 6.141337 5.336210 7.199536 13.852548 6.204141 30 C 5.905742 5.342724 6.670512 13.723490 6.167641 31 C 4.912059 4.830509 5.335477 12.503836 5.416428 32 H 2.098692 2.148303 6.201093 9.301426 1.081139 33 H 3.233186 2.146637 6.075570 12.086368 3.142745 34 H 3.101849 4.810813 1.935420 8.103923 4.178597 35 H 5.074306 6.118483 3.318827 10.930633 6.122442 36 H 6.756077 8.838595 3.347040 7.719367 8.064997 37 H 6.688608 8.931273 4.063603 5.638108 7.884915 38 H 7.857645 10.089944 5.828983 3.483432 8.862541 39 H 6.452396 8.409038 4.880967 3.492694 7.221818 40 H 4.980062 6.993858 2.505100 5.655012 6.002300 41 H 4.114401 4.248208 4.925483 10.643402 4.386951 42 H 7.083538 6.049326 8.276771 14.853221 7.021227 43 H 6.710943 6.061318 7.428221 14.634412 6.963949 44 H 3.253680 3.986689 4.070145 10.901208 4.125514 45 H 2.494321 4.192219 2.728876 9.143404 3.736025 46 H 5.545712 6.781074 2.973276 9.603044 6.507602 47 H 6.584562 7.820365 3.480219 10.547055 7.648221 48 H 6.031109 6.809920 4.168187 11.291491 6.878022 11 12 13 14 15 11 C 0.000000 12 C 2.520877 0.000000 13 C 3.306385 1.555013 0.000000 14 C 4.748432 2.549920 1.563337 0.000000 15 C 5.801130 3.915463 2.550813 1.532861 0.000000 16 C 5.400405 2.953284 2.506919 1.501573 2.481762 17 C 7.146912 4.734069 4.787400 3.914202 4.693895 18 C 6.570044 4.325967 4.234554 3.664752 4.353331 19 C 10.167894 8.877693 8.868038 8.898711 9.243449 20 C 7.242715 5.289241 5.234830 4.919992 5.474275 21 C 8.223186 6.315667 6.472058 6.133265 6.773034 22 C 9.078145 7.390767 7.533849 7.327974 7.881715 23 C 9.062463 7.589575 7.569499 7.522376 7.916855 24 C 8.178335 6.758302 6.543417 6.574651 6.843974 25 C 7.224773 5.567484 5.293002 5.214209 5.536133 26 C 3.194524 2.500553 1.520053 2.535322 3.005349 27 C 3.508427 3.549167 2.527231 3.634589 3.695669 28 C 4.158153 4.682298 3.803465 4.789387 4.711440 29 C 4.520226 5.038685 4.343983 5.137938 5.152678 30 C 4.274981 4.361907 3.843276 4.427463 4.680397 31 C 3.626133 3.091767 2.556926 3.118462 3.633678 32 H 3.125371 4.440523 5.149557 6.561961 7.513948 33 H 1.080999 2.858692 3.497720 4.821464 5.816360 34 H 4.217284 2.622920 1.921074 2.518166 3.108413 35 H 4.910753 2.756421 2.171238 1.093851 2.160335 36 H 8.071742 5.690291 5.847044 4.952915 5.698363 37 H 8.478808 6.460379 6.760562 6.300215 7.059385 38 H 9.916067 8.248252 8.495458 8.263623 8.868695 39 H 8.420094 7.226574 6.891394 7.051933 7.180077 40 H 6.679785 5.094398 4.581068 4.582750 4.747242 41 H 3.758045 3.784823 2.716663 3.877417 3.845265 42 H 5.345206 6.082976 5.428160 6.192899 6.126450 43 H 4.966697 5.045259 4.692777 5.099642 5.393686 44 H 2.757968 1.091449 2.191849 2.836727 4.245191 45 H 3.315439 1.091631 2.183745 2.739212 4.175991 46 H 5.933764 4.199148 2.760055 2.162394 1.092033 47 H 6.776675 4.719147 3.508174 2.175970 1.093339 48 H 5.772367 4.236135 2.811977 2.171081 1.093139 16 17 18 19 20 16 C 0.000000 17 C 2.433534 0.000000 18 C 2.227248 1.371379 0.000000 19 C 7.729127 6.614281 5.696994 0.000000 20 C 3.589461 2.536130 1.466914 4.230220 0.000000 21 C 4.717531 3.034965 2.501282 3.718722 1.402048 22 C 5.971797 4.412354 3.772237 2.452307 2.423663 23 C 6.315895 5.209030 4.266946 1.430070 2.800155 24 C 5.528956 4.941335 3.758871 2.454041 2.423255 25 C 4.145067 3.759122 2.480815 3.721057 1.401726 26 C 3.851213 6.220039 5.725267 10.230462 6.719553 27 C 4.873862 7.225643 6.535819 10.464363 7.335739 28 C 6.135350 8.525782 7.895308 11.800518 8.721341 29 C 6.577892 8.976202 8.533857 12.847141 9.512166 30 C 5.862704 8.193521 7.935641 12.665958 9.052109 31 C 4.509960 6.820909 6.573724 11.424359 7.716573 32 H 6.670041 7.793386 6.872646 8.553442 6.905065 33 H 5.690298 7.588183 7.139462 11.102856 7.961137 34 H 2.467497 4.188447 3.163544 7.042507 3.748170 35 H 2.120399 4.265728 4.329649 9.786351 5.692769 36 H 3.493603 1.080770 2.212882 6.611027 2.939050 37 H 4.824687 2.749409 2.726872 4.586830 2.160948 38 H 6.864979 5.082931 4.650698 2.668679 3.409723 39 H 6.172548 5.881622 4.631034 2.672279 3.408941 40 H 3.757825 4.021826 2.676495 4.598725 2.149753 41 H 4.895395 7.127351 6.261443 9.699101 6.873339 42 H 7.646685 10.048131 9.614608 13.864549 10.585837 43 H 6.504626 8.749615 8.634061 13.558756 9.826038 44 H 3.390590 5.113947 4.974996 9.809538 6.076720 45 H 2.540210 3.858419 3.472175 8.051017 4.405683 46 H 2.757021 4.807932 4.184059 8.540377 5.068723 47 H 2.705775 4.532681 4.425421 9.439203 5.601997 48 H 3.435034 5.727112 5.404666 10.208708 6.514466 21 22 23 24 25 21 C 0.000000 22 C 1.385695 0.000000 23 C 2.412011 1.402134 0.000000 24 C 2.788883 2.426182 1.401182 0.000000 25 C 2.415390 2.790218 2.412760 1.386615 0.000000 26 C 7.980887 9.016033 8.973074 7.872561 6.669242 27 C 8.652685 9.551253 9.308226 8.097188 7.023763 28 C 10.039095 10.936652 10.670130 9.439614 8.392173 29 C 10.793467 11.792004 11.653408 10.477825 9.347482 30 C 10.270167 11.370918 11.395602 10.312648 9.090768 31 C 8.912038 10.038505 10.123978 9.090852 7.834945 32 H 7.654260 8.065283 7.778304 7.030910 6.564252 33 H 8.976104 9.914695 9.949085 9.040654 8.006846 34 H 5.065990 5.949128 5.793034 4.682089 3.501776 35 H 6.795591 8.062577 8.386769 7.525723 6.151886 36 H 2.940027 4.260598 5.277887 5.284366 4.285330 37 H 1.085915 2.136770 3.392253 3.874482 3.402980 38 H 2.151498 1.085308 2.155660 3.407113 3.875455 39 H 3.874178 3.407472 2.155067 1.085328 2.151458 40 H 3.395941 3.874920 3.398539 2.147462 1.084746 41 H 8.206894 8.989425 8.614411 7.352236 6.382047 42 H 11.872649 12.859083 12.691812 11.497001 10.389726 43 H 10.997475 12.151038 12.259573 11.222744 9.967614 44 H 7.025053 8.176598 8.494367 7.728696 6.502089 45 H 5.327486 6.428797 6.741385 6.038259 4.853056 46 H 6.432266 7.411523 7.276937 6.109007 4.881673 47 H 6.815344 7.963691 8.098272 7.114612 5.803756 48 H 7.827933 8.921810 8.906054 7.781516 6.504074 26 27 28 29 30 26 C 0.000000 27 C 1.394400 0.000000 28 C 2.409806 1.387989 0.000000 29 C 2.824691 2.430144 1.388394 0.000000 30 C 2.443734 2.789221 2.387846 1.391775 0.000000 31 C 1.396326 2.383385 2.729568 2.396898 1.386173 32 H 5.568924 5.483594 6.300573 7.109511 7.176205 33 H 2.992363 3.384059 3.757589 3.810019 3.455196 34 H 3.193319 3.607387 4.994870 5.875322 5.632807 35 H 2.757568 4.045395 5.007939 5.057427 4.096852 36 H 7.274339 8.301091 9.596553 10.016844 9.189621 37 H 8.278906 9.091834 10.463960 11.103122 10.455114 38 H 9.991958 10.570170 11.955969 12.781971 12.316575 39 H 8.102344 8.141676 9.430178 10.562066 10.539080 40 H 5.857363 6.100091 7.447772 8.451006 8.283334 41 H 2.145075 1.082968 2.151092 3.407628 3.872070 42 H 3.909069 3.405622 2.147429 1.084640 2.166745 43 H 3.411419 3.873689 3.386631 2.167092 1.085038 44 H 2.712134 3.939018 4.863339 4.912328 3.991531 45 H 3.451650 4.468549 5.684769 6.099406 5.399829 46 H 3.327686 3.688463 4.796510 5.502614 5.267523 47 H 4.014858 4.756917 5.694460 6.019680 5.451338 48 H 2.668060 3.212930 3.980610 4.301092 3.904895 31 32 33 34 35 31 C 0.000000 32 H 6.458892 0.000000 33 H 3.021094 4.157394 0.000000 34 H 4.430842 4.801372 4.803059 0.000000 35 H 2.815750 7.094553 4.785030 3.515916 0.000000 36 H 7.819260 8.591428 8.523542 5.225793 5.213146 37 H 9.074681 8.126822 9.171420 5.595155 6.809461 38 H 10.970235 8.813685 10.760121 6.971367 8.936716 39 H 9.394403 7.079210 9.300813 4.974869 8.064635 40 H 7.084354 6.227675 7.414054 2.728793 5.602196 41 H 3.370387 5.083745 3.923250 3.163804 4.529020 42 H 3.392257 7.881779 4.571873 6.929597 6.068129 43 H 2.136276 7.992198 4.028984 6.553962 4.565945 44 H 2.768401 5.160148 2.731318 3.622271 2.600390 45 H 4.083430 4.581371 3.812409 2.534106 3.037782 46 H 4.263082 7.236099 6.102834 2.671139 3.062465 47 H 4.445027 8.480689 6.765883 3.928531 2.526304 48 H 3.091758 7.762039 5.619769 3.764089 2.482868 36 37 38 39 40 36 H 0.000000 37 H 2.327127 0.000000 38 H 4.730118 2.467323 0.000000 39 H 6.298771 4.959717 4.299656 0.000000 40 H 4.749481 4.296922 4.960177 2.482943 0.000000 41 H 8.202693 8.757734 10.029360 7.294455 5.416185 42 H 11.085178 12.187682 13.853194 11.539824 9.474151 43 H 9.696511 11.098228 13.065360 11.501887 9.201421 44 H 6.004148 7.029121 8.980833 8.251154 6.069661 45 H 4.760673 5.416777 7.243430 6.624450 4.558887 46 H 5.823203 6.876607 8.443803 6.329988 3.985756 47 H 5.430857 7.015618 8.905427 7.522097 5.121487 48 H 6.730930 8.117789 9.919543 8.039083 5.649980 41 42 43 44 45 41 H 0.000000 42 H 4.292146 0.000000 43 H 4.956571 2.528181 0.000000 44 H 4.424861 5.907197 4.473329 0.000000 45 H 4.543740 7.154201 6.048063 1.775791 0.000000 46 H 3.526911 6.469242 6.102992 4.763074 4.385458 47 H 4.924125 6.946281 6.033187 4.945377 4.832745 48 H 3.567050 5.208683 4.606280 4.431996 4.734838 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772254 1.774781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342364 0.0740697 0.0660698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.1914318085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.1370771989 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.003301 0.001673 -0.001542 Rot= 1.000000 -0.000051 -0.000024 0.000083 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24253967 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000066901 -0.000004414 -0.000038907 2 9 0.000015880 -0.000012485 -0.000006112 3 9 -0.000004028 0.000005101 0.000003358 4 8 0.000000513 0.000018589 0.000030453 5 7 -0.000020915 0.000040802 0.000100454 6 7 0.000033595 -0.000034006 -0.000067701 7 7 0.000019075 -0.000089372 -0.000072265 8 7 0.000056646 -0.000011516 0.000030538 9 7 0.000017542 -0.000028076 -0.000020198 10 6 0.000000234 0.000080002 0.000111690 11 6 -0.000019807 0.000022512 -0.000042858 12 6 0.000013943 -0.000079529 -0.000099297 13 6 0.000070873 0.000090519 0.000007694 14 6 -0.000012886 -0.000054571 0.000030363 15 6 0.000021336 -0.000008419 0.000003079 16 6 -0.000175375 0.000055091 -0.000006655 17 6 0.000015887 0.000000923 0.000009825 18 6 -0.000000656 -0.000009648 -0.000034482 19 6 -0.000026671 0.000052390 0.000054160 20 6 -0.000004024 -0.000006654 0.000033963 21 6 -0.000002673 0.000017119 -0.000015471 22 6 0.000014375 -0.000013976 0.000005603 23 6 0.000004179 -0.000017253 -0.000025873 24 6 -0.000006284 0.000003470 -0.000006976 25 6 0.000014421 -0.000018884 -0.000007418 26 6 -0.000047691 0.000014270 -0.000031723 27 6 0.000004924 0.000034600 -0.000033677 28 6 0.000011486 -0.000008750 0.000011833 29 6 -0.000013358 -0.000002032 0.000018478 30 6 0.000021051 -0.000001415 -0.000020577 31 6 -0.000020879 0.000000369 0.000035680 32 1 -0.000008736 -0.000001016 -0.000003106 33 1 0.000009674 0.000015274 0.000028889 34 1 0.000026969 -0.000056530 0.000048544 35 1 -0.000032763 0.000008660 -0.000009142 36 1 -0.000005924 -0.000008160 0.000012007 37 1 -0.000004771 0.000006572 -0.000005735 38 1 -0.000002140 -0.000001002 -0.000000931 39 1 -0.000000311 -0.000002361 0.000001805 40 1 -0.000002109 0.000000854 -0.000002328 41 1 0.000007655 -0.000007189 0.000002369 42 1 -0.000002266 0.000007605 -0.000017595 43 1 -0.000004954 0.000003324 -0.000003254 44 1 -0.000011700 0.000002958 -0.000010270 45 1 -0.000003828 0.000002617 0.000014756 46 1 -0.000001871 -0.000000969 -0.000000131 47 1 -0.000015080 -0.000009749 0.000002064 48 1 0.000004542 0.000004356 -0.000014922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175375 RMS 0.000034141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086865 RMS 0.000019497 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 10 11 12 13 14 15 16 17 DE= -1.04D-06 DEPred=-1.03D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.1949D+00 3.7591D-02 Trust test= 1.01D+00 RLast= 1.25D-02 DXMaxT set to 7.10D-01 ITU= 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00235 0.00245 0.00393 0.00437 0.00806 Eigenvalues --- 0.00910 0.01047 0.01236 0.01310 0.01593 Eigenvalues --- 0.01686 0.01799 0.01822 0.02024 0.02058 Eigenvalues --- 0.02122 0.02149 0.02154 0.02169 0.02178 Eigenvalues --- 0.02183 0.02198 0.02213 0.02225 0.02235 Eigenvalues --- 0.02264 0.02268 0.02327 0.02348 0.02354 Eigenvalues --- 0.02362 0.02394 0.02498 0.02789 0.03093 Eigenvalues --- 0.04268 0.04748 0.05134 0.05377 0.05441 Eigenvalues --- 0.05457 0.05612 0.05716 0.05856 0.06335 Eigenvalues --- 0.07000 0.07823 0.09026 0.09417 0.12497 Eigenvalues --- 0.15727 0.15858 0.15942 0.15984 0.15991 Eigenvalues --- 0.15999 0.15999 0.16000 0.16002 0.16004 Eigenvalues --- 0.16009 0.16010 0.16065 0.16679 0.16937 Eigenvalues --- 0.17693 0.19270 0.20494 0.21906 0.22055 Eigenvalues --- 0.22400 0.22957 0.23317 0.23424 0.23705 Eigenvalues --- 0.23901 0.24375 0.24477 0.24682 0.24971 Eigenvalues --- 0.24997 0.25004 0.25204 0.25535 0.26099 Eigenvalues --- 0.26935 0.27551 0.28624 0.29658 0.29734 Eigenvalues --- 0.31698 0.32321 0.34155 0.34640 0.35768 Eigenvalues --- 0.37013 0.38441 0.39060 0.42013 0.42513 Eigenvalues --- 0.42736 0.43827 0.44894 0.45825 0.45933 Eigenvalues --- 0.46390 0.46613 0.46748 0.47271 0.47329 Eigenvalues --- 0.47677 0.48173 0.48508 0.49209 0.49711 Eigenvalues --- 0.49861 0.50499 0.50691 0.51590 0.52355 Eigenvalues --- 0.52697 0.54480 0.54867 0.58389 0.59564 Eigenvalues --- 0.61203 0.61834 0.62019 0.63067 0.63723 Eigenvalues --- 0.64989 0.66290 0.67784 0.68785 0.75023 Eigenvalues --- 0.78745 1.20918 1.38359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.40103775D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45758 0.04145 -0.40049 -0.04954 -0.09724 RFO-DIIS coefs: 0.00699 0.01809 0.04806 -0.01916 -0.00575 Iteration 1 RMS(Cart)= 0.00566437 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001782 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 3.28685 -0.00007 -0.00019 -0.00014 -0.00033 3.28652 R2 3.24372 0.00002 0.00011 -0.00003 0.00008 3.24379 R3 2.56624 -0.00002 -0.00012 -0.00002 -0.00014 2.56610 R4 2.53482 -0.00001 -0.00014 0.00005 -0.00008 2.53474 R5 2.64701 0.00006 -0.00003 0.00009 0.00006 2.64707 R6 1.84207 0.00006 0.00048 -0.00016 0.00032 1.84239 R7 2.54865 0.00001 0.00002 0.00002 0.00004 2.54869 R8 2.54746 0.00002 -0.00001 0.00002 -0.00000 2.54746 R9 2.71765 0.00003 0.00019 -0.00006 0.00013 2.71779 R10 2.49639 -0.00001 0.00003 -0.00003 -0.00000 2.49638 R11 2.56600 0.00002 -0.00006 0.00003 -0.00003 2.56597 R12 2.49024 0.00001 0.00004 0.00002 0.00006 2.49031 R13 2.46096 0.00007 0.00014 0.00005 0.00019 2.46115 R14 2.59973 -0.00001 -0.00003 -0.00003 -0.00005 2.59967 R15 2.19698 0.00001 -0.00002 0.00001 -0.00001 2.19698 R16 2.04306 -0.00001 0.00008 -0.00010 -0.00003 2.04303 R17 2.04279 -0.00002 0.00007 -0.00012 -0.00005 2.04274 R18 2.93855 -0.00006 -0.00052 0.00007 -0.00044 2.93810 R19 2.06254 0.00001 0.00009 -0.00008 0.00001 2.06255 R20 2.06288 0.00001 0.00005 -0.00004 0.00001 2.06289 R21 2.95428 0.00009 0.00039 0.00016 0.00055 2.95482 R22 2.87248 0.00005 -0.00023 0.00032 0.00009 2.87257 R23 2.89669 0.00002 -0.00006 0.00009 0.00003 2.89672 R24 2.83756 -0.00002 -0.00012 -0.00000 -0.00012 2.83744 R25 2.06708 0.00003 0.00018 -0.00008 0.00010 2.06717 R26 2.06364 -0.00000 0.00007 -0.00010 -0.00004 2.06361 R27 2.06611 0.00002 0.00013 -0.00009 0.00004 2.06615 R28 2.06573 0.00002 0.00013 -0.00008 0.00005 2.06579 R29 2.59153 -0.00000 -0.00001 -0.00004 -0.00005 2.59148 R30 2.04236 0.00001 0.00009 -0.00007 0.00001 2.04237 R31 2.77207 0.00001 -0.00003 -0.00000 -0.00003 2.77204 R32 2.70244 0.00000 -0.00020 0.00019 -0.00001 2.70243 R33 2.64949 -0.00002 -0.00003 -0.00007 -0.00010 2.64939 R34 2.64888 0.00002 0.00005 -0.00001 0.00004 2.64892 R35 2.61858 0.00001 0.00006 -0.00002 0.00004 2.61862 R36 2.05208 0.00000 0.00010 -0.00008 0.00002 2.05210 R37 2.64965 -0.00001 0.00002 -0.00004 -0.00001 2.64964 R38 2.05094 -0.00000 0.00009 -0.00010 -0.00000 2.05093 R39 2.64785 0.00001 0.00006 0.00001 0.00007 2.64793 R40 2.62032 0.00000 0.00003 -0.00006 -0.00003 2.62029 R41 2.05097 0.00000 0.00010 -0.00010 0.00000 2.05098 R42 2.04987 0.00000 0.00014 -0.00011 0.00003 2.04991 R43 2.63503 0.00002 0.00001 0.00004 0.00005 2.63508 R44 2.63867 -0.00001 0.00005 -0.00001 0.00004 2.63872 R45 2.62292 -0.00001 0.00003 -0.00003 0.00000 2.62292 R46 2.04651 0.00001 0.00013 -0.00009 0.00003 2.04655 R47 2.62368 0.00001 0.00008 -0.00004 0.00004 2.62372 R48 2.63007 -0.00001 0.00004 -0.00007 -0.00002 2.63005 R49 2.04967 0.00002 0.00013 -0.00009 0.00004 2.04972 R50 2.61949 0.00002 0.00007 -0.00002 0.00005 2.61954 R51 2.05042 0.00001 0.00010 -0.00009 0.00001 2.05044 A1 1.56250 0.00001 0.00006 -0.00001 0.00006 1.56256 A2 1.85980 0.00009 -0.00018 0.00058 0.00040 1.86020 A3 1.91558 -0.00001 -0.00001 -0.00005 -0.00006 1.91551 A4 2.10072 0.00001 -0.00018 0.00000 -0.00017 2.10056 A5 2.26123 -0.00001 0.00023 -0.00008 0.00015 2.26138 A6 1.78245 0.00002 -0.00003 0.00015 0.00011 1.78257 A7 1.78321 0.00002 -0.00004 0.00013 0.00009 1.78330 A8 1.96376 -0.00001 0.00000 -0.00009 -0.00008 1.96368 A9 2.01523 -0.00002 0.00006 -0.00017 -0.00011 2.01512 A10 2.11977 0.00001 -0.00004 0.00008 0.00003 2.11980 A11 2.14815 0.00001 -0.00002 0.00010 0.00008 2.14823 A12 1.92819 -0.00001 0.00003 -0.00005 -0.00002 1.92817 A13 2.14353 0.00001 0.00016 -0.00001 0.00016 2.14368 A14 2.21146 -0.00000 -0.00020 0.00006 -0.00014 2.21133 A15 1.94107 0.00002 0.00010 -0.00016 -0.00006 1.94101 A16 1.91256 0.00001 0.00057 -0.00015 0.00042 1.91299 A17 1.85872 -0.00002 -0.00068 0.00011 -0.00057 1.85815 A18 1.93051 -0.00002 0.00012 0.00000 0.00012 1.93063 A19 1.91919 0.00001 -0.00041 0.00039 -0.00001 1.91918 A20 1.90006 0.00000 0.00028 -0.00020 0.00009 1.90015 A21 1.92149 -0.00001 -0.00010 -0.00007 -0.00017 1.92132 A22 1.92890 -0.00000 0.00013 0.00000 0.00013 1.92903 A23 1.86831 0.00005 0.00018 0.00015 0.00033 1.86864 A24 1.91485 0.00002 0.00011 -0.00015 -0.00004 1.91481 A25 1.89907 -0.00002 0.00027 -0.00021 0.00006 1.89913 A26 1.93058 -0.00003 -0.00060 0.00029 -0.00032 1.93026 A27 1.93628 0.00001 -0.00008 0.00006 -0.00002 1.93627 A28 1.91536 -0.00001 0.00007 -0.00010 -0.00003 1.91533 A29 1.89014 -0.00000 -0.00009 0.00006 -0.00003 1.89012 A30 1.91531 0.00000 -0.00017 0.00014 -0.00003 1.91529 A31 1.91160 -0.00000 0.00012 -0.00005 0.00007 1.91167 A32 1.89449 -0.00000 0.00016 -0.00012 0.00003 1.89452 A33 1.91628 0.00000 -0.00014 0.00014 0.00000 1.91628 A34 1.93367 -0.00000 -0.00013 0.00005 -0.00008 1.93359 A35 1.92710 -0.00000 0.00007 -0.00001 0.00006 1.92717 A36 1.90001 -0.00000 0.00014 -0.00009 0.00005 1.90006 A37 1.89184 -0.00000 0.00009 -0.00008 0.00001 1.89186 A38 1.89414 0.00000 -0.00003 -0.00002 -0.00005 1.89409 A39 1.98100 0.00000 -0.00003 0.00006 0.00004 1.98104 A40 2.14639 0.00005 0.00054 0.00003 0.00057 2.14697 A41 2.15579 -0.00005 -0.00052 -0.00009 -0.00061 2.15518 A42 1.92711 0.00000 -0.00007 -0.00001 -0.00008 1.92704 A43 2.11172 0.00000 0.00015 0.00001 0.00016 2.11188 A44 2.24395 -0.00000 -0.00009 -0.00001 -0.00010 2.24385 A45 1.99030 -0.00000 0.00002 0.00004 0.00007 1.99036 A46 2.08304 0.00003 -0.00005 0.00019 0.00014 2.08318 A47 2.20977 -0.00003 0.00003 -0.00023 -0.00021 2.20956 A48 2.11761 -0.00003 0.00007 -0.00022 -0.00015 2.11746 A49 2.08922 0.00002 -0.00020 0.00021 0.00000 2.08923 A50 2.07635 0.00001 0.00014 0.00001 0.00015 2.07650 A51 2.10795 -0.00000 -0.00010 0.00002 -0.00009 2.10787 A52 2.09524 -0.00001 -0.00007 -0.00008 -0.00015 2.09509 A53 2.07975 0.00001 0.00017 0.00007 0.00023 2.07998 A54 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09105 A55 2.10479 -0.00000 0.00004 -0.00002 0.00002 2.10481 A56 2.08729 0.00000 -0.00004 0.00002 -0.00002 2.08727 A57 2.09370 -0.00001 0.00002 -0.00001 0.00001 2.09371 A58 2.09731 0.00001 -0.00010 0.00005 -0.00005 2.09726 A59 2.09217 0.00000 0.00008 -0.00004 0.00004 2.09221 A60 2.09217 0.00000 -0.00006 0.00004 -0.00002 2.09215 A61 2.08770 -0.00000 -0.00006 -0.00000 -0.00006 2.08764 A62 2.10332 0.00000 0.00012 -0.00004 0.00008 2.10340 A63 2.10661 -0.00001 -0.00005 -0.00004 -0.00009 2.10652 A64 2.07905 0.00000 -0.00014 0.00005 -0.00008 2.07897 A65 2.09751 0.00001 0.00019 -0.00001 0.00017 2.09768 A66 2.09778 0.00006 0.00007 0.00003 0.00010 2.09788 A67 2.13712 -0.00006 -0.00021 0.00008 -0.00014 2.13699 A68 2.04740 -0.00001 0.00015 -0.00012 0.00003 2.04743 A69 2.09466 0.00000 -0.00002 0.00008 0.00006 2.09472 A70 2.08451 0.00000 -0.00010 -0.00001 -0.00011 2.08440 A71 2.10391 -0.00000 0.00012 -0.00007 0.00005 2.10396 A72 2.07433 0.00000 0.00006 0.00001 0.00008 2.07441 A73 2.07677 -0.00000 0.00001 0.00001 0.00002 2.07679 A74 2.13208 0.00000 -0.00007 -0.00003 -0.00010 2.13198 A75 2.06618 -0.00000 0.00006 -0.00001 0.00004 2.06622 A76 2.09496 0.00001 -0.00006 0.00004 -0.00002 2.09494 A77 2.12205 -0.00001 0.00000 -0.00003 -0.00003 2.12202 A78 2.08168 0.00000 0.00004 0.00003 0.00007 2.08175 A79 2.12208 -0.00000 -0.00019 0.00007 -0.00013 2.12195 A80 2.07943 -0.00000 0.00015 -0.00009 0.00006 2.07948 A81 2.08522 -0.00001 0.00013 -0.00002 0.00011 2.08532 A82 2.05354 0.00001 0.00003 -0.00002 0.00001 2.05355 A83 2.14438 0.00000 -0.00016 0.00004 -0.00011 2.14426 A84 3.14470 0.00000 0.00053 -0.00030 0.00024 3.14494 A85 3.14346 -0.00007 0.00107 -0.00150 -0.00043 3.14302 D1 -0.00081 0.00000 0.00013 -0.00010 0.00002 -0.00079 D2 3.14129 0.00001 -0.00010 0.00079 0.00068 -3.14122 D3 0.00846 -0.00001 0.00004 -0.00017 -0.00013 0.00833 D4 -3.10532 0.00000 0.00046 0.00004 0.00049 -3.10482 D5 1.18681 0.00001 0.00238 -0.00036 0.00203 1.18884 D6 -0.93130 0.00000 0.00222 -0.00012 0.00210 -0.92920 D7 -3.03488 0.00001 0.00276 -0.00056 0.00220 -3.03268 D8 0.01168 0.00002 0.00001 0.00024 0.00024 0.01192 D9 3.04974 0.00001 0.00046 -0.00094 -0.00047 3.04926 D10 -0.01495 0.00001 -0.00038 0.00070 0.00031 -0.01464 D11 3.12909 -0.00000 0.00072 -0.00035 0.00037 3.12945 D12 -3.04062 0.00003 -0.00087 0.00201 0.00114 -3.03947 D13 0.10342 0.00002 0.00023 0.00096 0.00120 0.10462 D14 -1.58596 -0.00000 -0.00479 0.00063 -0.00415 -1.59011 D15 2.55734 0.00000 -0.00539 0.00084 -0.00456 2.55279 D16 0.50485 0.00001 -0.00564 0.00109 -0.00456 0.50029 D17 1.42913 -0.00002 -0.00425 -0.00080 -0.00505 1.42408 D18 -0.71075 -0.00002 -0.00486 -0.00060 -0.00545 -0.71620 D19 -2.76324 -0.00001 -0.00511 -0.00035 -0.00545 -2.76870 D20 -0.00514 -0.00005 0.00037 -0.00111 -0.00074 -0.00588 D21 3.12792 0.00000 -0.00002 0.00018 0.00016 3.12808 D22 -0.00340 0.00006 -0.00059 0.00152 0.00092 -0.00248 D23 -3.13630 0.00000 -0.00019 0.00021 0.00001 -3.13629 D24 0.01079 -0.00004 0.00056 -0.00126 -0.00070 0.01009 D25 -3.13336 -0.00003 -0.00060 -0.00016 -0.00076 -3.13412 D26 -0.00715 0.00000 -0.00025 0.00034 0.00009 -0.00706 D27 3.13393 -0.00000 -0.00002 -0.00055 -0.00057 3.13336 D28 0.01406 -0.00001 0.00029 -0.00048 -0.00019 0.01387 D29 -3.14027 -0.00000 -0.00008 -0.00019 -0.00028 -3.14055 D30 0.88381 -0.00000 -0.00352 0.00049 -0.00304 0.88077 D31 3.01028 -0.00000 -0.00335 0.00034 -0.00301 3.00727 D32 -1.15863 -0.00004 -0.00385 0.00047 -0.00338 -1.16201 D33 3.01331 0.00001 -0.00265 0.00019 -0.00246 3.01085 D34 -1.14340 0.00001 -0.00247 0.00004 -0.00243 -1.14583 D35 0.97088 -0.00003 -0.00297 0.00017 -0.00280 0.96808 D36 -1.17070 0.00000 -0.00249 0.00020 -0.00228 -1.17298 D37 0.95578 0.00000 -0.00231 0.00006 -0.00225 0.95352 D38 3.07005 -0.00003 -0.00281 0.00018 -0.00263 3.06743 D39 -1.02102 -0.00002 0.00020 -0.00002 0.00019 -1.02083 D40 1.09844 -0.00001 -0.00002 0.00014 0.00012 1.09856 D41 -3.11944 -0.00002 0.00016 -0.00003 0.00013 -3.11931 D42 3.14013 -0.00001 0.00016 0.00018 0.00034 3.14047 D43 -1.02360 -0.00000 -0.00006 0.00033 0.00027 -1.02333 D44 1.04171 -0.00001 0.00012 0.00016 0.00028 1.04199 D45 1.04495 0.00003 0.00013 0.00035 0.00048 1.04543 D46 -3.11878 0.00003 -0.00009 0.00050 0.00042 -3.11836 D47 -1.05347 0.00003 0.00009 0.00033 0.00042 -1.05305 D48 -0.04868 -0.00001 -0.00065 0.00021 -0.00044 -0.04912 D49 3.13933 -0.00000 -0.00065 0.00036 -0.00028 3.13905 D50 2.02738 -0.00001 -0.00052 0.00009 -0.00042 2.02696 D51 -1.06779 -0.00001 -0.00052 0.00025 -0.00026 -1.06805 D52 -2.15119 -0.00002 -0.00057 -0.00005 -0.00063 -2.15181 D53 1.03683 -0.00001 -0.00057 0.00011 -0.00047 1.03636 D54 0.99718 0.00000 -0.00017 0.00042 0.00026 0.99743 D55 3.09642 0.00000 -0.00016 0.00043 0.00027 3.09669 D56 -1.08779 0.00000 -0.00024 0.00044 0.00020 -1.08759 D57 -1.12231 0.00000 -0.00009 0.00042 0.00033 -1.12199 D58 0.97693 0.00000 -0.00009 0.00043 0.00034 0.97727 D59 3.07591 0.00000 -0.00016 0.00043 0.00027 3.07618 D60 3.08279 0.00000 -0.00025 0.00051 0.00026 3.08305 D61 -1.10115 0.00000 -0.00025 0.00052 0.00027 -1.10088 D62 0.99783 0.00000 -0.00032 0.00052 0.00020 0.99803 D63 2.34466 -0.00001 -0.00269 -0.00061 -0.00330 2.34137 D64 -0.79637 -0.00001 -0.00294 0.00037 -0.00257 -0.79895 D65 -1.80652 -0.00001 -0.00285 -0.00051 -0.00336 -1.80988 D66 1.33563 -0.00001 -0.00310 0.00047 -0.00264 1.33299 D67 0.28205 -0.00001 -0.00271 -0.00056 -0.00327 0.27879 D68 -2.85898 -0.00001 -0.00296 0.00042 -0.00254 -2.86153 D69 -0.01436 0.00001 -0.00019 0.00039 0.00021 -0.01415 D70 3.14106 0.00000 0.00022 0.00008 0.00029 3.14136 D71 3.09673 0.00000 -0.00064 0.00017 -0.00047 3.09626 D72 -0.03103 -0.00001 -0.00024 -0.00015 -0.00038 -0.03142 D73 2.85488 -0.00002 -0.00437 -0.00096 -0.00533 2.84955 D74 -0.28619 -0.00002 -0.00464 -0.00075 -0.00539 -0.29158 D75 -0.30120 -0.00002 -0.00479 -0.00063 -0.00542 -0.30663 D76 2.84091 -0.00002 -0.00506 -0.00042 -0.00548 2.83543 D77 3.12887 -0.00000 -0.00049 0.00010 -0.00040 3.12847 D78 -0.03630 -0.00000 -0.00090 0.00017 -0.00073 -0.03703 D79 -0.01325 -0.00000 -0.00023 -0.00011 -0.00034 -0.01359 D80 3.10477 -0.00000 -0.00064 -0.00003 -0.00067 3.10409 D81 -3.13221 0.00000 0.00047 -0.00013 0.00034 -3.13187 D82 0.00284 -0.00000 0.00045 -0.00009 0.00036 0.00320 D83 0.00989 -0.00000 0.00021 0.00008 0.00029 0.01018 D84 -3.13824 -0.00000 0.00019 0.00011 0.00031 -3.13794 D85 0.00685 0.00000 0.00003 0.00011 0.00014 0.00699 D86 3.13742 -0.00000 -0.00015 0.00010 -0.00005 3.13736 D87 -3.11137 0.00000 0.00044 0.00004 0.00047 -3.11089 D88 0.01920 0.00000 0.00026 0.00002 0.00028 0.01948 D89 3.14128 -0.00000 0.00025 -0.00015 0.00010 3.14138 D90 0.00303 -0.00000 0.00020 -0.00008 0.00012 0.00315 D91 0.01060 -0.00000 0.00042 -0.00013 0.00029 0.01089 D92 -3.12765 -0.00000 0.00037 -0.00007 0.00031 -3.12734 D93 3.13861 0.00000 -0.00027 0.00011 -0.00015 3.13846 D94 -0.00094 0.00000 -0.00023 0.00012 -0.00011 -0.00105 D95 -0.00633 0.00000 -0.00022 0.00005 -0.00017 -0.00650 D96 3.13731 0.00000 -0.00018 0.00005 -0.00013 3.13718 D97 -0.00021 -0.00000 0.00001 -0.00005 -0.00003 -0.00025 D98 -3.13519 0.00000 0.00003 -0.00008 -0.00005 -3.13524 D99 3.13932 -0.00000 -0.00003 -0.00005 -0.00008 3.13924 D100 0.00434 0.00000 -0.00001 -0.00009 -0.00010 0.00424 D101 -3.09814 0.00000 0.00023 -0.00006 0.00017 -3.09796 D102 0.02855 0.00000 -0.00023 0.00034 0.00012 0.02867 D103 -0.00063 -0.00000 0.00022 -0.00020 0.00002 -0.00061 D104 3.12606 -0.00000 -0.00024 0.00020 -0.00004 3.12602 D105 -0.03477 -0.00000 -0.00046 -0.00008 -0.00054 -0.03531 D106 3.09520 0.00000 -0.00033 0.00010 -0.00023 3.09498 D107 -3.13121 -0.00000 -0.00046 0.00007 -0.00039 -3.13160 D108 -0.00124 0.00000 -0.00033 0.00025 -0.00008 -0.00131 D109 3.14143 -0.00000 0.00008 -0.00003 0.00005 3.14148 D110 0.00223 -0.00000 0.00007 0.00001 0.00008 0.00231 D111 0.01491 -0.00000 0.00055 -0.00044 0.00011 0.01502 D112 -3.12429 -0.00000 0.00053 -0.00039 0.00014 -3.12415 D113 -3.14112 0.00000 -0.00027 0.00018 -0.00009 -3.14121 D114 -0.00158 0.00000 -0.00039 0.00025 -0.00014 -0.00172 D115 -0.00192 0.00000 -0.00026 0.00013 -0.00013 -0.00204 D116 3.13762 0.00000 -0.00037 0.00020 -0.00017 3.13745 D117 0.00005 -0.00000 0.00015 -0.00009 0.00007 0.00012 D118 3.14155 0.00000 0.00017 0.00000 0.00017 -3.14147 D119 -3.13945 -0.00000 0.00027 -0.00015 0.00011 -3.13933 D120 0.00205 0.00000 0.00028 -0.00006 0.00021 0.00226 D121 3.13170 0.00000 0.00027 0.00007 0.00034 3.13204 D122 0.00153 -0.00000 0.00014 -0.00011 0.00003 0.00157 D123 -0.00979 0.00000 0.00026 -0.00001 0.00024 -0.00955 D124 -3.13996 -0.00000 0.00013 -0.00020 -0.00007 -3.14003 Item Value Threshold Converged? Maximum Force 0.000087 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.028287 0.000006 NO RMS Displacement 0.005666 0.000004 NO Predicted change in Energy=-1.087907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998926 7.957723 6.678919 2 9 0 -2.065158 10.775517 2.823312 3 9 0 2.418401 9.553997 0.016871 4 8 0 1.044819 8.400021 4.453609 5 7 0 1.094204 11.114073 5.123066 6 7 0 2.056595 10.809238 6.017436 7 7 0 2.803057 12.351914 4.536248 8 7 0 -0.522668 7.365188 6.467665 9 7 0 3.819563 4.318748 11.939685 10 6 0 3.055108 11.579642 5.624288 11 6 0 1.560298 12.024412 4.244831 12 6 0 -0.152824 10.397616 5.124796 13 6 0 -0.095212 9.165819 4.177858 14 6 0 -1.389070 8.305384 4.352528 15 6 0 -1.362348 7.082186 3.429062 16 6 0 -1.512716 7.859691 5.781024 17 6 0 -2.202221 7.287058 8.043466 18 6 0 -0.884194 7.041720 7.754981 19 6 0 3.025319 4.785978 11.230822 20 6 0 0.118458 6.472964 8.662173 21 6 0 -0.084180 6.448454 10.049229 22 6 0 0.863807 5.894378 10.894528 23 6 0 2.044681 5.358353 10.361446 24 6 0 2.262485 5.388728 8.977589 25 6 0 1.305898 5.941808 8.139910 26 6 0 0.032091 9.655108 2.744297 27 6 0 1.174548 9.359970 2.001257 28 6 0 1.309787 9.852217 0.710552 29 6 0 0.336910 10.644693 0.116257 30 6 0 -0.808070 10.946704 0.847567 31 6 0 -0.940157 10.451234 2.135439 32 1 0 4.000672 11.588948 6.148359 33 1 0 0.964997 12.409863 3.429023 34 1 0 0.909777 8.007745 5.335884 35 1 0 -2.252734 8.930205 4.106958 36 1 0 -2.739854 7.087472 8.959543 37 1 0 -0.981837 6.886527 10.475303 38 1 0 0.705789 5.880430 11.968179 39 1 0 3.179897 4.976317 8.569896 40 1 0 1.466573 5.962692 7.067315 41 1 0 1.957118 8.757275 2.445331 42 1 0 0.479965 11.014164 -0.893455 43 1 0 -1.600873 11.561235 0.433880 44 1 0 -0.961688 11.069600 4.832476 45 1 0 -0.320002 10.070037 6.152613 46 1 0 -0.469587 6.486371 3.630243 47 1 0 -2.246466 6.458310 3.585759 48 1 0 -1.339391 7.395285 2.381942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865963 0.000000 3 F 8.733751 5.428676 0.000000 4 O 4.636756 4.239435 4.785711 0.000000 5 N 5.397863 3.922379 5.500961 2.795834 0.000000 6 N 5.841830 5.214634 6.141117 3.045254 1.348710 7 N 7.587025 5.396173 5.329265 4.326163 2.190156 8 N 2.554912 5.224072 7.419805 2.753963 4.298413 9 N 9.349309 12.626483 13.096739 8.966455 10.003515 10 C 7.133153 5.891452 5.995979 3.939764 2.076806 11 C 6.576418 4.089546 4.971412 3.666813 1.348058 12 C 4.058161 3.016067 5.780466 2.423887 1.438190 13 C 4.018253 2.882119 4.876756 1.400770 2.470591 14 C 2.850368 2.982810 5.903710 2.437825 3.827415 15 C 3.742529 3.808093 5.661003 2.929308 5.016016 16 C 1.739151 4.189904 7.179819 2.931718 4.221367 17 C 1.716542 6.279979 9.534956 4.966793 5.834483 18 C 2.543434 6.297402 8.780490 4.057724 5.236897 19 C 8.189707 11.509725 12.200617 7.931854 9.004370 20 C 3.981945 7.574460 9.461699 4.720562 5.917537 21 C 4.704532 8.652261 10.796088 6.032762 6.886484 22 C 6.078606 9.876684 11.581580 6.913497 7.785118 23 C 6.764296 10.151843 11.169303 6.719673 7.840430 24 C 6.290155 9.253167 9.882724 5.569289 7.000128 25 C 4.972918 7.936938 8.959316 4.438444 5.991535 26 C 5.248755 2.379078 3.625404 2.350023 2.985834 27 C 6.423761 3.629772 2.350022 2.636734 3.581763 28 C 7.601021 4.087358 1.341325 4.023625 4.594458 29 C 7.836845 3.621491 2.352042 4.934806 5.085465 30 C 6.909307 2.348009 3.611067 4.787727 4.682579 31 C 5.576678 1.357924 4.071029 3.677162 3.674765 32 H 7.903269 6.965049 6.651297 4.666744 3.118380 33 H 6.789407 3.495684 4.680933 4.139442 2.136714 34 H 4.133304 4.777428 5.740971 0.974949 3.119066 35 H 2.849124 2.255684 6.239986 3.357845 4.123560 36 H 2.454730 7.190982 10.614270 6.029094 6.755151 37 H 4.430421 8.651635 11.316174 6.531369 7.129412 38 H 6.783533 10.736322 12.619900 7.932971 8.625395 39 H 7.116348 9.703842 9.730841 5.764037 7.341852 40 H 4.906290 7.324478 7.969455 3.598598 5.518649 41 H 6.566957 4.516069 2.597107 2.234525 3.670066 42 H 8.876113 4.510983 2.591971 5.978621 6.048620 43 H 7.344411 2.557792 4.511924 5.757707 5.426957 44 H 4.152526 2.311032 6.075533 3.360992 2.076803 45 H 3.451884 3.824594 6.738878 2.745597 2.037144 46 H 4.225737 4.646909 5.550429 2.575542 5.107797 47 H 3.518817 4.387765 6.639369 3.918669 5.932918 48 H 4.640517 3.485328 4.937064 3.314477 5.221640 6 7 8 9 10 6 N 0.000000 7 N 2.265165 0.000000 8 N 4.326290 6.297480 0.000000 9 N 8.961448 10.971596 7.620943 0.000000 10 C 1.321029 1.357853 5.592262 9.653456 0.000000 11 C 2.205694 1.317813 5.566696 11.121705 2.082109 12 C 2.418216 3.592061 3.337020 9.958675 3.455070 13 C 3.273399 4.321991 2.944182 9.953166 4.224123 14 C 4.573161 5.829415 2.471522 10.029361 5.664703 15 C 5.681529 6.807826 3.165164 10.340189 6.675332 16 C 4.636345 6.352592 1.302384 8.882600 5.893014 17 C 5.886260 7.937641 2.304377 7.762298 7.205429 18 C 5.085419 7.221788 1.375687 6.859421 6.375789 19 C 8.024804 10.104955 6.475199 1.162589 8.808404 20 C 5.436385 7.667619 2.454175 5.392672 6.628033 21 C 6.313058 8.577874 3.722939 4.832047 7.467551 22 C 7.025995 9.267588 4.866489 3.508769 8.056020 23 C 6.970130 9.133344 5.077421 2.592648 7.884546 24 C 6.179548 8.276695 4.238300 3.513312 7.085216 25 C 5.362864 7.504487 2.857634 4.836437 6.416640 26 C 4.017968 4.261701 4.406241 11.286135 4.597478 27 C 4.359826 4.246169 5.177692 11.453488 4.646483 28 C 5.443953 4.807732 6.533571 12.767603 5.493172 29 C 6.148846 5.341611 7.199611 13.854238 6.212982 30 C 5.912085 5.349880 6.670398 13.725155 6.175906 31 C 4.917173 4.836127 5.335369 12.505421 5.422870 32 H 2.098696 2.148326 6.196992 9.296669 1.081124 33 H 3.233182 2.146571 6.074145 12.084951 3.142773 34 H 3.102912 4.805801 1.935382 8.104674 4.176609 35 H 5.074544 6.119918 3.318937 10.931145 6.123315 36 H 6.746366 8.831973 3.347013 7.718357 8.055129 37 H 6.670254 8.914496 4.062156 5.638382 7.864769 38 H 7.844052 10.075328 5.828316 3.483569 8.845635 39 H 6.465278 8.414972 4.882117 3.492427 7.231602 40 H 4.993934 7.001046 2.506722 5.655006 6.012978 41 H 4.120726 4.243698 4.926096 10.644810 4.390570 42 H 7.091415 6.055411 8.276859 14.854999 7.030797 43 H 6.717043 6.070353 7.428048 14.636198 6.972720 44 H 3.252991 3.988155 4.072990 10.906273 4.125744 45 H 2.492569 4.192027 2.730666 9.148963 3.734890 46 H 5.546842 6.777583 2.970875 9.599074 6.507004 47 H 6.584828 7.818931 3.478403 10.543363 7.647897 48 H 6.033623 6.809484 4.166662 11.288504 6.879918 11 12 13 14 15 11 C 0.000000 12 C 2.521030 0.000000 13 C 3.304051 1.554778 0.000000 14 C 4.747793 2.549929 1.563626 0.000000 15 C 5.799392 3.915424 2.551051 1.532879 0.000000 16 C 5.398908 2.953135 2.507076 1.501509 2.481703 17 C 7.143438 4.732255 4.786664 3.914234 4.694687 18 C 6.566880 4.326062 4.234394 3.664482 4.352453 19 C 10.165889 8.881139 8.869331 8.898538 9.240761 20 C 7.239502 5.290513 5.235094 4.919699 5.472604 21 C 8.215026 6.312736 6.469713 6.132155 6.772145 22 C 9.070881 7.389350 7.532310 7.327085 7.880346 23 C 9.060020 7.592477 7.570516 7.522150 7.914380 24 C 8.180731 6.765108 6.546951 6.575098 6.840568 25 C 7.227340 5.574317 5.296717 5.214749 5.532820 26 C 3.193841 2.500457 1.520101 2.535322 3.005544 27 C 3.504523 3.548961 2.527366 3.634937 3.696318 28 C 4.155998 4.682120 3.803601 4.789626 4.712078 29 C 4.521662 5.038487 4.344008 5.137836 5.153019 30 C 4.279255 4.361827 3.843248 4.427063 4.680368 31 C 3.629973 3.091768 2.556893 3.117961 3.633482 32 H 3.125456 4.440550 5.150795 6.561716 7.514484 33 H 1.080971 2.859074 3.494083 4.820916 5.813835 34 H 4.212741 2.623959 1.921500 2.517991 3.107280 35 H 4.912468 2.756612 2.171507 1.093902 2.160441 36 H 8.068035 5.688151 5.846210 4.953030 5.699454 37 H 8.466350 6.453133 6.755670 6.298203 7.059220 38 H 9.905998 8.244639 8.492613 8.262383 8.867803 39 H 8.426442 7.236451 6.896975 7.052966 7.175991 40 H 6.687276 5.105329 4.587828 4.583991 4.742674 41 H 3.750980 3.784457 2.716730 3.877961 3.846103 42 H 5.346934 6.082755 5.428207 6.192829 6.126886 43 H 4.973015 5.045349 4.692804 5.099140 5.393505 44 H 2.759965 1.091455 2.191731 2.837938 4.246125 45 H 3.315832 1.091634 2.183529 2.738104 4.175102 46 H 5.930266 4.199032 2.760341 2.162396 1.092013 47 H 6.775494 4.719121 3.508430 2.175947 1.093362 48 H 5.771254 4.236175 2.812132 2.171165 1.093168 16 17 18 19 20 16 C 0.000000 17 C 2.433510 0.000000 18 C 2.227245 1.371353 0.000000 19 C 7.729280 6.613759 5.696854 0.000000 20 C 3.589535 2.535961 1.466899 4.230097 0.000000 21 C 4.716978 3.035200 2.501113 3.718733 1.401994 22 C 5.971452 4.412328 3.772090 2.452301 2.423575 23 C 6.316014 5.208561 4.266814 1.430062 2.800040 24 C 5.529541 4.940631 3.758822 2.454034 2.423201 25 C 4.145745 3.758444 2.480823 3.721033 1.401749 26 C 3.851189 6.219405 5.725061 10.231762 6.719729 27 C 4.874306 7.225499 6.535904 10.465736 7.336071 28 C 6.135664 8.525601 7.895342 11.801945 8.721634 29 C 6.577760 8.975608 8.533616 12.848566 9.512293 30 C 5.862182 8.192535 7.935178 12.667336 9.052120 31 C 4.509347 6.819795 6.573216 11.425678 7.716577 32 H 6.666314 7.782903 6.864432 8.547698 6.896676 33 H 5.689906 7.587324 7.137953 11.101199 7.959224 34 H 2.467497 4.187472 3.162841 7.043124 3.747791 35 H 2.120406 4.265979 4.329820 9.786823 5.693028 36 H 3.493590 1.080778 2.212812 6.610054 2.938707 37 H 4.823394 2.750198 2.726494 4.586983 2.160815 38 H 6.864410 5.083158 4.650557 2.668659 3.409652 39 H 6.173513 5.880803 4.631070 2.672200 3.408940 40 H 3.758898 4.020804 2.676433 4.598819 2.149736 41 H 4.896147 7.127465 6.261675 9.700367 6.873709 42 H 7.646578 10.047587 9.614400 13.866046 10.585992 43 H 6.503933 8.748486 8.633548 13.560226 9.826058 44 H 3.392181 5.114392 4.977033 9.814223 6.079668 45 H 2.538952 3.855262 3.472261 8.056094 4.407842 46 H 2.756807 4.808291 4.182556 8.536657 5.066191 47 H 2.705817 4.534306 4.424766 9.435857 5.600273 48 H 3.435035 5.727918 5.403865 10.205972 6.512856 21 22 23 24 25 21 C 0.000000 22 C 1.385716 0.000000 23 C 2.412022 1.402128 0.000000 24 C 2.788954 2.426239 1.401222 0.000000 25 C 2.415472 2.790271 2.412767 1.386600 0.000000 26 C 7.978607 9.014494 8.974051 7.875949 6.672617 27 C 8.650502 9.549721 9.309288 8.100838 7.027386 28 C 10.036914 10.935116 10.671207 9.443213 8.395634 29 C 10.791185 11.790430 11.654432 10.481231 9.350672 30 C 10.267855 11.369371 11.396568 10.315845 9.093740 31 C 8.909715 10.036975 10.124915 9.094003 7.837944 32 H 7.637243 8.049482 7.771507 7.033389 6.566451 33 H 8.970300 9.909366 9.947261 9.042477 8.009020 34 H 5.063097 5.947012 5.793407 4.685198 3.505363 35 H 6.795020 8.062269 8.387164 7.526772 6.152973 36 H 2.940811 4.260753 5.277022 5.282939 4.283977 37 H 1.085926 2.136940 3.392358 3.874554 3.402982 38 H 2.151527 1.085306 2.155640 3.407154 3.875505 39 H 3.874250 3.407495 2.155068 1.085330 2.151495 40 H 3.395970 3.874991 3.398637 2.147569 1.084764 41 H 8.204683 8.987794 8.615407 7.356001 6.385858 42 H 11.870396 12.857531 12.692886 11.500453 10.392914 43 H 10.995264 12.149612 12.260603 11.225878 9.970465 44 H 7.024210 8.177031 8.498595 7.736249 6.509633 45 H 5.324949 6.428319 6.745811 6.046848 4.861602 46 H 6.430658 7.409334 7.273449 6.104354 4.877089 47 H 6.815572 7.963035 8.095294 7.109604 5.798823 48 H 7.826834 8.920254 8.903568 7.778325 6.501103 26 27 28 29 30 26 C 0.000000 27 C 1.394426 0.000000 28 C 2.409872 1.387990 0.000000 29 C 2.824675 2.430098 1.388415 0.000000 30 C 2.443701 2.789175 2.387885 1.391763 0.000000 31 C 1.396349 2.383451 2.729721 2.396961 1.386200 32 H 5.574676 5.491246 6.310851 7.120466 7.185741 33 H 2.987948 3.374059 3.748402 3.805882 3.456662 34 H 3.193816 3.608096 4.995577 5.875898 5.633247 35 H 2.757309 4.045360 5.007718 5.056819 4.095968 36 H 7.273631 8.300876 9.596315 10.016187 9.188559 37 H 8.274148 9.087209 10.459312 11.098321 10.450288 38 H 9.989096 10.567235 11.952994 12.778979 12.313688 39 H 8.107858 8.147690 9.436154 10.567737 10.544371 40 H 5.863460 6.106695 7.453954 8.456624 8.288525 41 H 2.145044 1.082986 2.151137 3.407639 3.872042 42 H 3.909075 3.405607 2.147456 1.084663 2.166736 43 H 3.411439 3.873654 3.386625 2.167010 1.085045 44 H 2.710881 3.937276 4.861263 4.910155 3.989762 45 H 3.451485 4.468964 5.685041 6.099128 5.399099 46 H 3.328284 3.689762 4.797884 5.503651 5.268058 47 H 4.014897 4.757480 5.694942 6.019724 5.450905 48 H 2.668157 3.213222 3.980981 4.301391 3.905021 31 32 33 34 35 31 C 0.000000 32 H 6.466044 0.000000 33 H 3.023111 4.157405 0.000000 34 H 4.431224 4.799871 4.797688 0.000000 35 H 2.814831 7.095162 4.787630 3.516059 0.000000 36 H 7.818069 8.579087 8.522934 5.224712 5.213495 37 H 9.069851 8.103123 9.162284 5.590076 6.807908 38 H 10.967414 8.792823 10.752574 6.968099 8.936038 39 H 9.399564 7.089739 9.305480 4.980143 8.066258 40 H 7.089624 6.238661 7.419890 2.736808 5.603847 41 H 3.370421 5.089882 3.910672 3.164494 4.529213 42 H 3.392320 7.893852 4.568046 6.930221 6.067509 43 H 2.136340 8.002084 4.034196 6.554411 4.564948 44 H 2.767102 5.160067 2.734611 3.623639 2.601958 45 H 4.082597 4.579883 3.813653 2.536227 3.036342 46 H 4.263334 7.236050 6.098055 2.669539 3.062548 47 H 4.444470 8.480395 6.764543 3.927538 2.526253 48 H 3.091758 7.764598 5.617167 3.762930 2.483114 36 37 38 39 40 36 H 0.000000 37 H 2.329921 0.000000 38 H 4.730888 2.467588 0.000000 39 H 6.297003 4.959789 4.299646 0.000000 40 H 4.747598 4.296808 4.960244 2.483175 0.000000 41 H 8.202728 8.753148 10.026300 7.300762 5.423382 42 H 11.084571 12.182894 13.850193 11.545572 9.479696 43 H 9.695296 11.093524 13.062629 11.507026 9.206268 44 H 6.004323 7.024243 8.979210 8.261303 6.080417 45 H 4.757124 5.409103 7.240570 6.636153 4.571522 46 H 5.823819 6.875854 8.442147 6.324489 3.979500 47 H 5.432939 7.017725 8.905880 7.515539 5.114052 48 H 6.732078 8.117214 9.918340 8.035306 5.646103 41 42 43 44 45 41 H 0.000000 42 H 4.292205 0.000000 43 H 4.956554 2.528041 0.000000 44 H 4.423205 5.904890 4.471902 0.000000 45 H 4.544509 7.153908 6.047166 1.775852 0.000000 46 H 3.528445 6.470426 6.103343 4.763772 4.384905 47 H 4.925032 6.946409 6.032494 4.946611 4.831622 48 H 3.567353 5.209086 4.606350 4.432648 4.734069 46 47 48 46 H 0.000000 47 H 1.777657 0.000000 48 H 1.772270 1.774791 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342600 0.0740597 0.0660842 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.1860332151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.1316783737 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000921 0.002245 -0.002853 Rot= 1.000000 -0.000094 0.000009 -0.000032 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24254041 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025798 0.000006785 -0.000018705 2 9 0.000003072 0.000024062 0.000013065 3 9 0.000020126 0.000000362 -0.000005684 4 8 -0.000038927 -0.000039161 0.000070667 5 7 -0.000013870 0.000066069 0.000082460 6 7 0.000003330 -0.000033054 -0.000025904 7 7 -0.000026478 0.000024504 -0.000003281 8 7 0.000029553 -0.000027571 0.000013255 9 7 0.000024390 -0.000015017 -0.000009353 10 6 -0.000019426 -0.000022020 -0.000002862 11 6 0.000037983 -0.000011363 -0.000047439 12 6 0.000030517 0.000006806 -0.000006196 13 6 -0.000002135 -0.000056852 -0.000008902 14 6 -0.000010833 -0.000009965 -0.000000723 15 6 -0.000001844 0.000021359 -0.000008578 16 6 -0.000015427 0.000023099 0.000011718 17 6 -0.000008904 -0.000006145 0.000006333 18 6 0.000010255 0.000028463 -0.000043260 19 6 -0.000029132 0.000025323 0.000040945 20 6 0.000010067 -0.000008495 0.000004990 21 6 -0.000001635 0.000008215 -0.000001565 22 6 0.000020300 -0.000011337 0.000012427 23 6 -0.000007276 0.000000732 -0.000040200 24 6 0.000000920 0.000000013 0.000009968 25 6 -0.000012565 0.000003093 -0.000003542 26 6 -0.000020115 0.000003981 -0.000005043 27 6 0.000008498 0.000014897 0.000000735 28 6 -0.000026614 0.000003759 0.000025547 29 6 0.000011911 -0.000000409 0.000005177 30 6 0.000007128 0.000002410 -0.000015922 31 6 0.000019909 -0.000019107 -0.000019199 32 1 -0.000002242 0.000003785 0.000002980 33 1 -0.000001171 0.000000436 0.000009504 34 1 0.000011596 0.000022416 -0.000066470 35 1 0.000008445 -0.000019614 -0.000000205 36 1 -0.000005428 -0.000008715 0.000012144 37 1 -0.000006661 -0.000002568 -0.000004503 38 1 -0.000003668 -0.000001745 0.000001149 39 1 -0.000002246 -0.000002179 -0.000001472 40 1 0.000000915 0.000000460 -0.000002931 41 1 0.000003680 -0.000007818 -0.000003886 42 1 -0.000006852 -0.000002497 -0.000006654 43 1 -0.000006310 0.000001788 0.000008108 44 1 -0.000012073 0.000011479 0.000001652 45 1 -0.000021050 0.000015035 0.000014693 46 1 0.000004450 -0.000011302 -0.000000262 47 1 0.000001980 -0.000006253 0.000001240 48 1 0.000008060 0.000003855 0.000003983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082460 RMS 0.000020180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070769 RMS 0.000012620 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 10 11 12 13 14 15 16 17 18 DE= -7.40D-07 DEPred=-1.09D-06 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 1.1949D+00 6.0772D-02 Trust test= 6.80D-01 RLast= 2.03D-02 DXMaxT set to 7.10D-01 ITU= 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00220 0.00282 0.00386 0.00433 0.00784 Eigenvalues --- 0.00903 0.01014 0.01236 0.01272 0.01586 Eigenvalues --- 0.01679 0.01802 0.01821 0.02035 0.02058 Eigenvalues --- 0.02123 0.02150 0.02154 0.02169 0.02178 Eigenvalues --- 0.02183 0.02198 0.02213 0.02225 0.02240 Eigenvalues --- 0.02264 0.02268 0.02328 0.02354 0.02355 Eigenvalues --- 0.02368 0.02388 0.02499 0.02776 0.03184 Eigenvalues --- 0.04246 0.04698 0.05152 0.05200 0.05387 Eigenvalues --- 0.05596 0.05612 0.05718 0.05913 0.06548 Eigenvalues --- 0.06628 0.07712 0.09037 0.09432 0.12509 Eigenvalues --- 0.15795 0.15857 0.15919 0.15984 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16008 0.16019 0.16064 0.16490 0.17094 Eigenvalues --- 0.17679 0.19401 0.21068 0.21914 0.22083 Eigenvalues --- 0.22388 0.22958 0.23322 0.23426 0.23711 Eigenvalues --- 0.23891 0.24362 0.24524 0.24583 0.24971 Eigenvalues --- 0.24998 0.25020 0.25306 0.25503 0.25924 Eigenvalues --- 0.27171 0.27578 0.29195 0.29736 0.29941 Eigenvalues --- 0.31642 0.32092 0.33745 0.34660 0.35773 Eigenvalues --- 0.37074 0.38457 0.39080 0.42018 0.42524 Eigenvalues --- 0.42730 0.43926 0.44732 0.45827 0.45939 Eigenvalues --- 0.46415 0.46601 0.46731 0.47321 0.47325 Eigenvalues --- 0.47694 0.48171 0.48512 0.49299 0.49710 Eigenvalues --- 0.49860 0.50502 0.50728 0.51619 0.52404 Eigenvalues --- 0.52704 0.54457 0.54872 0.58515 0.59559 Eigenvalues --- 0.61312 0.61754 0.62009 0.63071 0.63723 Eigenvalues --- 0.64989 0.66295 0.67796 0.68873 0.75010 Eigenvalues --- 0.78738 1.21538 1.38378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.67088847D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07944 0.17210 -0.27266 -0.05653 0.03127 RFO-DIIS coefs: 0.03679 0.00614 -0.00109 0.00221 0.00233 Iteration 1 RMS(Cart)= 0.00130405 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28652 -0.00003 -0.00014 0.00000 -0.00014 3.28638 R2 3.24379 0.00000 -0.00001 0.00002 0.00001 3.24380 R3 2.56610 0.00001 -0.00001 0.00003 0.00002 2.56612 R4 2.53474 0.00002 -0.00002 0.00004 0.00003 2.53476 R5 2.64707 -0.00001 -0.00003 0.00001 -0.00002 2.64705 R6 1.84239 -0.00007 -0.00004 -0.00004 -0.00008 1.84231 R7 2.54869 -0.00002 -0.00001 -0.00004 -0.00005 2.54865 R8 2.54746 0.00002 0.00004 0.00002 0.00006 2.54752 R9 2.71779 -0.00000 0.00000 -0.00001 -0.00001 2.71778 R10 2.49638 -0.00001 0.00000 -0.00002 -0.00001 2.49637 R11 2.56597 0.00002 0.00002 0.00002 0.00004 2.56601 R12 2.49031 -0.00003 -0.00001 -0.00004 -0.00005 2.49025 R13 2.46115 0.00002 0.00007 -0.00001 0.00006 2.46121 R14 2.59967 -0.00002 0.00000 -0.00004 -0.00004 2.59963 R15 2.19698 0.00002 -0.00000 0.00001 0.00001 2.19699 R16 2.04303 -0.00000 -0.00002 0.00001 -0.00001 2.04302 R17 2.04274 -0.00001 -0.00003 0.00001 -0.00002 2.04272 R18 2.93810 0.00006 -0.00016 0.00027 0.00011 2.93821 R19 2.06255 0.00002 -0.00000 0.00002 0.00001 2.06257 R20 2.06289 0.00001 0.00002 0.00001 0.00003 2.06292 R21 2.95482 -0.00003 0.00027 -0.00024 0.00003 2.95485 R22 2.87257 0.00001 0.00006 -0.00003 0.00003 2.87260 R23 2.89672 -0.00001 0.00002 -0.00005 -0.00003 2.89670 R24 2.83744 -0.00002 -0.00002 -0.00001 -0.00004 2.83741 R25 2.06717 -0.00002 0.00005 -0.00004 0.00001 2.06719 R26 2.06361 0.00001 -0.00004 0.00004 0.00000 2.06361 R27 2.06615 0.00000 0.00001 0.00000 0.00001 2.06617 R28 2.06579 -0.00000 0.00003 -0.00002 0.00001 2.06579 R29 2.59148 0.00001 -0.00001 0.00003 0.00002 2.59150 R30 2.04237 0.00001 -0.00001 0.00003 0.00002 2.04240 R31 2.77204 0.00000 0.00002 -0.00000 0.00002 2.77206 R32 2.70243 0.00001 0.00002 0.00001 0.00003 2.70245 R33 2.64939 0.00000 -0.00004 0.00003 -0.00000 2.64938 R34 2.64892 -0.00001 0.00003 -0.00004 -0.00001 2.64891 R35 2.61862 0.00001 -0.00001 0.00003 0.00002 2.61864 R36 2.05210 0.00000 -0.00001 0.00001 -0.00000 2.05210 R37 2.64964 -0.00001 -0.00000 -0.00002 -0.00002 2.64962 R38 2.05093 0.00000 -0.00001 0.00001 -0.00000 2.05093 R39 2.64793 -0.00000 0.00002 -0.00002 -0.00001 2.64792 R40 2.62029 0.00000 -0.00002 0.00002 0.00000 2.62030 R41 2.05098 -0.00000 -0.00001 0.00000 -0.00000 2.05097 R42 2.04991 0.00000 -0.00002 0.00001 -0.00001 2.04990 R43 2.63508 0.00000 0.00002 -0.00001 0.00001 2.63509 R44 2.63872 -0.00001 -0.00000 -0.00003 -0.00004 2.63868 R45 2.62292 -0.00001 -0.00002 -0.00001 -0.00003 2.62289 R46 2.04655 0.00001 0.00001 0.00000 0.00001 2.04656 R47 2.62372 -0.00000 0.00000 0.00000 0.00001 2.62373 R48 2.63005 -0.00000 -0.00003 0.00001 -0.00002 2.63003 R49 2.04972 0.00000 0.00001 0.00000 0.00001 2.04973 R50 2.61954 0.00000 0.00000 0.00001 0.00001 2.61955 R51 2.05044 0.00000 0.00001 -0.00000 0.00001 2.05044 A1 1.56256 -0.00000 0.00002 0.00000 0.00002 1.56258 A2 1.86020 0.00001 0.00007 0.00006 0.00013 1.86033 A3 1.91551 0.00001 -0.00003 0.00005 0.00003 1.91554 A4 2.10056 -0.00001 0.00020 -0.00014 0.00006 2.10061 A5 2.26138 -0.00001 -0.00025 0.00004 -0.00021 2.26117 A6 1.78257 -0.00002 0.00003 -0.00008 -0.00004 1.78252 A7 1.78330 -0.00001 0.00002 -0.00005 -0.00003 1.78326 A8 1.96368 -0.00002 -0.00003 -0.00003 -0.00005 1.96363 A9 2.01512 0.00001 -0.00003 0.00008 0.00005 2.01517 A10 2.11980 -0.00001 0.00000 -0.00003 -0.00003 2.11978 A11 2.14823 -0.00001 0.00002 -0.00005 -0.00002 2.14821 A12 1.92817 -0.00000 -0.00000 -0.00001 -0.00001 1.92817 A13 2.14368 -0.00000 0.00001 -0.00002 -0.00002 2.14367 A14 2.21133 0.00001 -0.00001 0.00003 0.00002 2.21135 A15 1.94101 0.00000 0.00025 -0.00010 0.00015 1.94116 A16 1.91299 -0.00001 -0.00017 -0.00003 -0.00020 1.91278 A17 1.85815 0.00000 0.00010 0.00006 0.00016 1.85831 A18 1.93063 0.00001 -0.00010 0.00007 -0.00003 1.93060 A19 1.91918 0.00001 -0.00001 0.00010 0.00009 1.91927 A20 1.90015 -0.00001 -0.00006 -0.00010 -0.00016 1.89998 A21 1.92132 0.00003 0.00006 0.00011 0.00018 1.92150 A22 1.92903 -0.00004 -0.00008 -0.00009 -0.00017 1.92886 A23 1.86864 -0.00000 -0.00008 0.00010 0.00002 1.86866 A24 1.91481 0.00000 -0.00013 0.00010 -0.00003 1.91478 A25 1.89913 -0.00002 0.00026 -0.00024 0.00002 1.89915 A26 1.93026 0.00003 -0.00003 0.00002 -0.00001 1.93025 A27 1.93627 0.00000 -0.00001 -0.00003 -0.00004 1.93622 A28 1.91533 -0.00005 -0.00003 -0.00020 -0.00023 1.91510 A29 1.89012 0.00002 0.00000 0.00005 0.00005 1.89017 A30 1.91529 0.00003 0.00005 0.00007 0.00012 1.91540 A31 1.91167 -0.00001 0.00003 -0.00003 -0.00000 1.91167 A32 1.89452 0.00001 -0.00004 0.00015 0.00011 1.89463 A33 1.91628 0.00001 0.00005 -0.00001 0.00004 1.91632 A34 1.93359 0.00000 -0.00006 0.00007 0.00001 1.93360 A35 1.92717 -0.00001 0.00002 -0.00007 -0.00005 1.92712 A36 1.90006 -0.00001 0.00001 -0.00005 -0.00004 1.90002 A37 1.89186 -0.00000 -0.00001 -0.00001 -0.00002 1.89184 A38 1.89409 0.00000 -0.00002 0.00007 0.00004 1.89413 A39 1.98104 0.00001 0.00002 0.00002 0.00004 1.98107 A40 2.14697 0.00001 0.00017 -0.00010 0.00007 2.14704 A41 2.15518 -0.00002 -0.00019 0.00008 -0.00011 2.15507 A42 1.92704 -0.00001 -0.00000 -0.00004 -0.00005 1.92699 A43 2.11188 0.00001 -0.00007 0.00007 0.00000 2.11188 A44 2.24385 0.00000 0.00008 -0.00003 0.00005 2.24390 A45 1.99036 0.00001 -0.00001 0.00005 0.00004 1.99040 A46 2.08318 0.00000 0.00006 -0.00005 0.00001 2.08319 A47 2.20956 -0.00002 -0.00005 -0.00000 -0.00005 2.20951 A48 2.11746 -0.00001 -0.00004 0.00003 -0.00001 2.11745 A49 2.08923 -0.00000 0.00006 -0.00006 0.00000 2.08923 A50 2.07650 0.00001 -0.00002 0.00003 0.00000 2.07650 A51 2.10787 -0.00000 0.00001 -0.00001 0.00000 2.10787 A52 2.09509 -0.00000 0.00002 -0.00002 -0.00000 2.09509 A53 2.07998 0.00001 -0.00003 0.00003 0.00000 2.07999 A54 2.09105 -0.00001 0.00003 -0.00004 -0.00001 2.09104 A55 2.10481 0.00000 -0.00002 0.00001 -0.00001 2.10480 A56 2.08727 0.00001 -0.00001 0.00003 0.00002 2.08730 A57 2.09371 -0.00001 0.00002 -0.00003 -0.00001 2.09370 A58 2.09726 0.00001 0.00002 -0.00002 -0.00000 2.09726 A59 2.09221 0.00001 -0.00004 0.00005 0.00001 2.09222 A60 2.09215 0.00000 0.00001 -0.00001 0.00000 2.09215 A61 2.08764 0.00000 -0.00001 0.00002 0.00001 2.08764 A62 2.10340 -0.00000 -0.00000 -0.00001 -0.00001 2.10339 A63 2.10652 -0.00001 0.00001 -0.00002 -0.00001 2.10651 A64 2.07897 0.00000 -0.00001 0.00002 0.00001 2.07898 A65 2.09768 0.00000 -0.00000 0.00000 -0.00000 2.09768 A66 2.09788 -0.00002 -0.00008 0.00006 -0.00002 2.09786 A67 2.13699 0.00003 0.00011 -0.00007 0.00004 2.13703 A68 2.04743 -0.00001 -0.00002 -0.00001 -0.00003 2.04740 A69 2.09472 0.00000 0.00005 -0.00005 0.00000 2.09472 A70 2.08440 0.00000 -0.00004 0.00006 0.00002 2.08442 A71 2.10396 -0.00001 -0.00000 -0.00002 -0.00002 2.10394 A72 2.07441 -0.00001 0.00003 -0.00005 -0.00002 2.07439 A73 2.07679 -0.00000 0.00001 -0.00001 -0.00000 2.07679 A74 2.13198 0.00001 -0.00004 0.00006 0.00002 2.13200 A75 2.06622 -0.00001 0.00000 -0.00003 -0.00002 2.06620 A76 2.09494 0.00001 -0.00000 0.00004 0.00004 2.09498 A77 2.12202 -0.00000 -0.00000 -0.00002 -0.00002 2.12200 A78 2.08175 -0.00000 0.00004 -0.00004 -0.00001 2.08175 A79 2.12195 0.00001 -0.00004 0.00010 0.00006 2.12200 A80 2.07948 -0.00001 0.00000 -0.00005 -0.00005 2.07943 A81 2.08532 -0.00000 0.00008 -0.00011 -0.00003 2.08530 A82 2.05355 -0.00001 -0.00006 0.00005 -0.00001 2.05354 A83 2.14426 0.00001 -0.00003 0.00006 0.00003 2.14430 A84 3.14494 -0.00002 0.00012 -0.00033 -0.00021 3.14473 A85 3.14302 -0.00004 -0.00048 -0.00020 -0.00068 3.14234 D1 -0.00079 -0.00000 -0.00016 0.00025 0.00009 -0.00070 D2 -3.14122 0.00000 0.00026 -0.00008 0.00018 -3.14104 D3 0.00833 0.00000 0.00010 -0.00009 0.00000 0.00833 D4 -3.10482 0.00000 0.00001 -0.00004 -0.00003 -3.10486 D5 1.18884 0.00001 0.00021 0.00012 0.00033 1.18917 D6 -0.92920 0.00001 0.00038 -0.00002 0.00036 -0.92884 D7 -3.03268 -0.00001 0.00051 -0.00005 0.00046 -3.03222 D8 0.01192 0.00001 0.00014 0.00029 0.00043 0.01236 D9 3.04926 -0.00001 -0.00053 -0.00017 -0.00069 3.04857 D10 -0.01464 -0.00002 -0.00034 -0.00032 -0.00066 -0.01530 D11 3.12945 -0.00000 0.00041 -0.00047 -0.00005 3.12940 D12 -3.03947 0.00000 0.00037 0.00020 0.00058 -3.03890 D13 0.10462 0.00002 0.00112 0.00006 0.00119 0.10580 D14 -1.59011 0.00002 0.00191 0.00036 0.00227 -1.58784 D15 2.55279 0.00001 0.00199 0.00036 0.00235 2.55514 D16 0.50029 0.00003 0.00210 0.00046 0.00256 0.50286 D17 1.42408 -0.00000 0.00111 -0.00020 0.00091 1.42500 D18 -0.71620 -0.00001 0.00120 -0.00020 0.00100 -0.71521 D19 -2.76870 0.00001 0.00131 -0.00010 0.00121 -2.76749 D20 -0.00588 -0.00000 0.00010 -0.00018 -0.00008 -0.00596 D21 3.12808 -0.00001 -0.00013 -0.00016 -0.00029 3.12778 D22 -0.00248 -0.00001 -0.00029 -0.00000 -0.00029 -0.00277 D23 -3.13629 -0.00000 -0.00006 -0.00002 -0.00008 -3.13637 D24 0.01009 0.00002 0.00037 0.00019 0.00056 0.01065 D25 -3.13412 0.00000 -0.00042 0.00034 -0.00008 -3.13420 D26 -0.00706 -0.00000 0.00018 -0.00034 -0.00016 -0.00723 D27 3.13336 -0.00001 -0.00025 -0.00000 -0.00025 3.13311 D28 0.01387 0.00001 -0.00010 0.00027 0.00016 0.01403 D29 -3.14055 0.00000 -0.00014 0.00028 0.00014 -3.14040 D30 0.88077 0.00001 0.00073 0.00017 0.00090 0.88167 D31 3.00727 -0.00001 0.00059 0.00020 0.00078 3.00806 D32 -1.16201 0.00002 0.00064 0.00013 0.00077 -1.16124 D33 3.01085 0.00001 0.00061 0.00011 0.00072 3.01157 D34 -1.14583 -0.00002 0.00046 0.00014 0.00060 -1.14523 D35 0.96808 0.00001 0.00052 0.00007 0.00059 0.96866 D36 -1.17298 0.00001 0.00046 0.00010 0.00056 -1.17243 D37 0.95352 -0.00002 0.00031 0.00012 0.00044 0.95396 D38 3.06743 0.00001 0.00037 0.00005 0.00042 3.06785 D39 -1.02083 -0.00000 0.00027 -0.00008 0.00020 -1.02063 D40 1.09856 0.00000 0.00031 -0.00014 0.00016 1.09873 D41 -3.11931 0.00000 0.00024 -0.00005 0.00019 -3.11912 D42 3.14047 -0.00001 0.00033 -0.00023 0.00011 3.14057 D43 -1.02333 -0.00001 0.00037 -0.00029 0.00007 -1.02325 D44 1.04199 -0.00001 0.00030 -0.00020 0.00011 1.04209 D45 1.04543 -0.00000 0.00011 -0.00000 0.00011 1.04554 D46 -3.11836 0.00000 0.00014 -0.00007 0.00007 -3.11829 D47 -1.05305 -0.00000 0.00008 0.00003 0.00011 -1.05294 D48 -0.04912 -0.00001 0.00020 -0.00013 0.00008 -0.04904 D49 3.13905 0.00000 0.00000 0.00013 0.00013 3.13918 D50 2.02696 0.00001 0.00037 -0.00007 0.00031 2.02727 D51 -1.06805 0.00002 0.00017 0.00019 0.00036 -1.06770 D52 -2.15181 0.00002 0.00036 -0.00009 0.00028 -2.15154 D53 1.03636 0.00003 0.00016 0.00016 0.00033 1.03669 D54 0.99743 -0.00002 0.00038 0.00000 0.00038 0.99782 D55 3.09669 -0.00002 0.00039 -0.00002 0.00037 3.09706 D56 -1.08759 -0.00001 0.00034 0.00006 0.00041 -1.08718 D57 -1.12199 0.00002 0.00039 0.00023 0.00062 -1.12136 D58 0.97727 0.00002 0.00040 0.00021 0.00061 0.97788 D59 3.07618 0.00002 0.00035 0.00029 0.00064 3.07682 D60 3.08305 -0.00000 0.00040 0.00002 0.00042 3.08347 D61 -1.10088 -0.00000 0.00041 0.00000 0.00041 -1.10047 D62 0.99803 0.00000 0.00036 0.00008 0.00044 0.99847 D63 2.34137 -0.00000 -0.00146 0.00023 -0.00123 2.34014 D64 -0.79895 0.00000 -0.00100 -0.00013 -0.00113 -0.80008 D65 -1.80988 -0.00001 -0.00146 0.00011 -0.00135 -1.81123 D66 1.33299 -0.00001 -0.00100 -0.00026 -0.00126 1.33174 D67 0.27879 -0.00000 -0.00142 0.00020 -0.00122 0.27756 D68 -2.86153 0.00000 -0.00096 -0.00016 -0.00113 -2.86265 D69 -0.01415 -0.00001 -0.00002 -0.00007 -0.00009 -0.01424 D70 3.14136 -0.00000 0.00002 -0.00009 -0.00007 3.14129 D71 3.09626 -0.00000 0.00008 -0.00013 -0.00006 3.09620 D72 -0.03142 -0.00000 0.00012 -0.00015 -0.00003 -0.03145 D73 2.84955 -0.00000 0.00080 -0.00038 0.00043 2.84998 D74 -0.29158 -0.00000 0.00080 -0.00033 0.00047 -0.29111 D75 -0.30663 -0.00000 0.00076 -0.00036 0.00040 -0.30623 D76 2.83543 -0.00000 0.00076 -0.00031 0.00044 2.83587 D77 3.12847 0.00000 0.00003 0.00012 0.00015 3.12862 D78 -0.03703 0.00000 0.00011 0.00012 0.00022 -0.03681 D79 -0.01359 0.00000 0.00003 0.00008 0.00011 -0.01348 D80 3.10409 0.00000 0.00011 0.00007 0.00019 3.10428 D81 -3.13187 -0.00000 -0.00003 -0.00010 -0.00014 -3.13200 D82 0.00320 -0.00000 -0.00006 -0.00005 -0.00011 0.00309 D83 0.01018 -0.00000 -0.00004 -0.00006 -0.00010 0.01008 D84 -3.13794 -0.00000 -0.00006 -0.00001 -0.00007 -3.13801 D85 0.00699 -0.00000 -0.00000 -0.00001 -0.00002 0.00697 D86 3.13736 -0.00000 0.00003 -0.00002 0.00001 3.13737 D87 -3.11089 -0.00000 -0.00009 -0.00000 -0.00009 -3.11099 D88 0.01948 -0.00000 -0.00005 -0.00002 -0.00007 0.01941 D89 3.14138 -0.00000 0.00003 -0.00015 -0.00013 3.14126 D90 0.00315 -0.00000 -0.00001 -0.00008 -0.00009 0.00305 D91 0.01089 -0.00000 -0.00001 -0.00014 -0.00015 0.01074 D92 -3.12734 -0.00000 -0.00005 -0.00007 -0.00011 -3.12746 D93 3.13846 0.00000 -0.00003 0.00017 0.00014 3.13860 D94 -0.00105 0.00000 -0.00002 0.00015 0.00013 -0.00092 D95 -0.00650 0.00000 0.00000 0.00010 0.00010 -0.00639 D96 3.13718 0.00000 0.00002 0.00008 0.00009 3.13727 D97 -0.00025 -0.00000 0.00002 -0.00003 -0.00001 -0.00025 D98 -3.13524 -0.00000 0.00004 -0.00008 -0.00004 -3.13528 D99 3.13924 -0.00000 0.00001 -0.00000 0.00000 3.13924 D100 0.00424 -0.00000 0.00003 -0.00006 -0.00003 0.00422 D101 -3.09796 0.00000 -0.00020 0.00010 -0.00010 -3.09806 D102 0.02867 0.00000 -0.00011 0.00018 0.00007 0.02874 D103 -0.00061 -0.00001 -0.00000 -0.00014 -0.00014 -0.00075 D104 3.12602 -0.00000 0.00008 -0.00006 0.00002 3.12604 D105 -0.03531 0.00001 0.00027 0.00013 0.00040 -0.03491 D106 3.09498 -0.00000 0.00028 -0.00013 0.00015 3.09513 D107 -3.13160 0.00002 0.00008 0.00037 0.00045 -3.13114 D108 -0.00131 0.00001 0.00008 0.00012 0.00020 -0.00111 D109 3.14148 0.00000 0.00000 -0.00003 -0.00003 3.14145 D110 0.00231 0.00000 -0.00006 0.00003 -0.00003 0.00228 D111 0.01502 -0.00000 -0.00008 -0.00011 -0.00019 0.01483 D112 -3.12415 -0.00000 -0.00014 -0.00005 -0.00020 -3.12435 D113 -3.14121 0.00000 -0.00002 0.00017 0.00015 -3.14106 D114 -0.00172 0.00000 -0.00003 0.00018 0.00015 -0.00158 D115 -0.00204 0.00000 0.00004 0.00012 0.00016 -0.00189 D116 3.13745 0.00000 0.00002 0.00013 0.00015 3.13760 D117 0.00012 -0.00000 0.00004 -0.00014 -0.00010 0.00002 D118 -3.14147 -0.00001 0.00000 -0.00018 -0.00017 3.14154 D119 -3.13933 -0.00000 0.00005 -0.00015 -0.00010 -3.13943 D120 0.00226 -0.00001 0.00002 -0.00019 -0.00017 0.00209 D121 3.13204 -0.00001 -0.00010 -0.00023 -0.00032 3.13172 D122 0.00157 -0.00000 -0.00010 0.00002 -0.00008 0.00149 D123 -0.00955 -0.00001 -0.00006 -0.00019 -0.00026 -0.00981 D124 -3.14003 0.00000 -0.00007 0.00006 -0.00001 -3.14004 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007371 0.000006 NO RMS Displacement 0.001305 0.000004 NO Predicted change in Energy=-1.780812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998372 7.959362 6.679508 2 9 0 -2.064366 10.776132 2.823393 3 9 0 2.419265 9.553376 0.017641 4 8 0 1.044826 8.399996 4.454259 5 7 0 1.093267 11.115113 5.123016 6 7 0 2.057159 10.809355 6.015414 7 7 0 2.800745 12.354324 4.535098 8 7 0 -0.522717 7.364589 6.467603 9 7 0 3.819509 4.317216 11.938944 10 6 0 3.054747 11.580669 5.621728 11 6 0 1.557813 12.026463 4.244958 12 6 0 -0.153207 10.397702 5.125099 13 6 0 -0.095110 9.165809 4.178219 14 6 0 -1.388890 8.305177 4.352616 15 6 0 -1.361603 7.081861 3.429345 16 6 0 -1.512601 7.859829 5.781194 17 6 0 -2.201817 7.288431 8.044015 18 6 0 -0.884084 7.041918 7.755140 19 6 0 3.024945 4.784812 11.230670 20 6 0 0.118383 6.472654 8.662234 21 6 0 -0.084064 6.448390 10.049321 22 6 0 0.863808 5.893994 10.894554 23 6 0 2.044350 5.357383 10.361351 24 6 0 2.261909 5.387391 8.977451 25 6 0 1.305452 5.940805 8.139844 26 6 0 0.032482 9.655010 2.744637 27 6 0 1.175046 9.359702 2.001817 28 6 0 1.310521 9.851750 0.711077 29 6 0 0.337783 10.644169 0.116471 30 6 0 -0.807218 10.946475 0.847603 31 6 0 -0.939509 10.451240 2.135549 32 1 0 4.001048 11.589775 6.144459 33 1 0 0.961106 12.412708 3.430568 34 1 0 0.909520 8.007404 5.336310 35 1 0 -2.252621 8.929771 4.106676 36 1 0 -2.739339 7.089598 8.960334 37 1 0 -0.981502 6.886840 10.475465 38 1 0 0.705924 5.880237 11.968226 39 1 0 3.179033 4.974444 8.569657 40 1 0 1.465957 5.961435 7.067222 41 1 0 1.957461 8.756898 2.446033 42 1 0 0.480942 11.013386 -0.893328 43 1 0 -1.599891 11.561103 0.433801 44 1 0 -0.962510 11.069202 4.832852 45 1 0 -0.320171 10.070219 6.152999 46 1 0 -0.469004 6.486014 3.631159 47 1 0 -2.245837 6.458015 3.585552 48 1 0 -1.337931 7.394865 2.382210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865817 0.000000 3 F 8.733392 5.428657 0.000000 4 O 4.636091 4.239436 4.785703 0.000000 5 N 5.396567 3.920945 5.501104 2.796685 0.000000 6 N 5.841393 5.213163 6.138557 3.044180 1.348685 7 N 7.585772 5.393507 5.329001 4.327412 2.190153 8 N 2.554902 5.224516 7.419438 2.753691 4.299506 9 N 9.349352 12.626592 13.095629 8.965961 10.005032 10 C 7.132532 5.889251 5.993292 3.939474 2.076744 11 C 6.574737 4.087096 4.972772 3.668546 1.348090 12 C 4.056680 3.015557 5.780711 2.424075 1.438186 13 C 4.017573 2.882128 4.876751 1.400758 2.470762 14 C 2.850341 2.983355 5.903563 2.437683 3.827579 15 C 3.743338 3.809028 5.660660 2.928964 5.016177 16 C 1.739077 4.190209 7.179569 2.931377 4.221448 17 C 1.716545 6.279955 9.534519 4.966146 5.833807 18 C 2.543404 6.297582 8.780001 4.057201 5.237262 19 C 8.189701 11.509965 12.199921 7.931593 9.005972 20 C 3.981917 7.574719 9.461178 4.720168 5.918521 21 C 4.704452 8.652455 10.795471 6.032236 6.887155 22 C 6.078552 9.876898 11.580922 6.913046 7.786103 23 C 6.764267 10.152103 11.168673 6.719395 7.841950 24 C 6.290162 9.253519 9.882225 5.569231 7.002085 25 C 4.972933 7.937299 8.958875 4.438365 5.993309 26 C 5.248286 2.379052 3.625406 2.350044 2.985607 27 C 6.423329 3.629745 2.350010 2.636753 3.581904 28 C 7.600649 4.087325 1.341340 4.023630 4.594398 29 C 7.836554 3.621487 2.352055 4.934839 5.085080 30 C 6.909060 2.348017 3.611060 4.787755 4.681820 31 C 5.576373 1.357935 4.071002 3.677174 3.673943 32 H 7.903041 6.962811 6.647319 4.665910 3.118308 33 H 6.787147 3.492924 4.685091 4.142079 2.136726 34 H 4.132567 4.777510 5.740870 0.974909 3.120435 35 H 2.849088 2.256392 6.239840 3.357772 4.123546 36 H 2.454742 7.190839 10.613819 6.028412 6.754158 37 H 4.430278 8.651785 11.315552 6.530740 7.129633 38 H 6.783443 10.736492 12.619190 7.932448 8.626173 39 H 7.116371 9.704245 9.730409 5.764178 7.344221 40 H 4.906349 7.324927 7.969155 3.598819 5.520800 41 H 6.566480 4.516060 2.597061 2.234560 3.670729 42 H 8.875839 4.510975 2.592024 5.978667 6.048279 43 H 7.344191 2.557747 4.511958 5.757709 5.425932 44 H 4.150419 2.310389 6.076214 3.361159 2.076661 45 H 3.450462 3.824500 6.739010 2.745647 2.037271 46 H 4.226215 4.647879 5.550524 2.575364 5.108315 47 H 3.520357 4.388617 6.638858 3.918470 5.933125 48 H 4.641388 3.486448 4.936282 3.313791 5.221397 6 7 8 9 10 6 N 0.000000 7 N 2.265212 0.000000 8 N 4.327430 6.299002 0.000000 9 N 8.963367 10.974967 7.620825 0.000000 10 C 1.321021 1.357875 5.593665 9.656594 0.000000 11 C 2.205723 1.317784 5.567929 11.124081 2.082076 12 C 2.418230 3.591977 3.337459 9.959079 3.455000 13 C 3.272429 4.322032 2.944235 9.952986 4.223372 14 C 4.572861 5.829402 2.471464 10.029139 5.664399 15 C 5.680660 6.807841 3.164598 10.339267 6.674577 16 C 4.636567 6.352810 1.302417 8.882533 5.893281 17 C 5.886510 7.937341 2.304398 7.762407 7.205709 18 C 5.086367 7.222761 1.375664 6.859446 6.376997 19 C 8.026869 10.108336 6.475181 1.162596 8.811628 20 C 5.437966 7.669573 2.454172 5.392687 6.630138 21 C 6.314686 8.579559 3.722975 4.832231 7.469672 22 C 7.027863 9.269858 4.866518 3.509009 8.058609 23 C 6.972182 9.136440 5.077399 2.592669 7.887599 24 C 6.181689 8.280277 4.238254 3.513094 7.088453 25 C 5.364797 7.507551 2.857579 4.836287 6.419425 26 C 4.016194 4.260907 4.406217 11.285782 4.595640 27 C 4.357589 4.245960 5.177463 11.452787 4.644323 28 C 5.441550 4.806951 6.533325 12.766796 5.490536 29 C 6.146631 5.339951 7.199513 13.853650 6.210217 30 C 5.910138 5.347622 6.670477 13.724851 6.173270 31 C 4.915446 4.834155 5.335524 12.505240 5.420621 32 H 2.098669 2.148326 6.198473 9.300490 1.081118 33 H 3.233188 2.146548 6.075263 12.087179 3.142739 34 H 3.103093 4.807742 1.935030 8.104338 4.177522 35 H 5.074477 6.119445 3.319087 10.931186 6.122973 36 H 6.746520 8.831340 3.347049 7.718594 8.055274 37 H 6.671704 8.915533 4.062226 5.638656 7.866518 38 H 7.845891 10.077373 5.828354 3.484007 8.848159 39 H 6.467530 8.419228 4.882047 3.492026 7.235188 40 H 4.995813 7.004451 2.506633 5.654762 6.015771 41 H 4.118616 4.244619 4.925732 10.643935 4.388937 42 H 7.089203 6.053710 8.276736 14.854356 7.027961 43 H 6.715173 6.067573 7.428176 14.635986 6.969981 44 H 3.253363 3.987766 4.073081 10.906583 4.125806 45 H 2.493381 4.192237 2.731380 9.149379 3.735476 46 H 5.545940 6.778305 2.969882 9.597620 6.506512 47 H 6.584388 7.818957 3.478108 10.542798 7.647470 48 H 6.032044 6.808803 4.166044 11.287261 6.878304 11 12 13 14 15 11 C 0.000000 12 C 2.520932 0.000000 13 C 3.304535 1.554836 0.000000 14 C 4.747907 2.549961 1.563640 0.000000 15 C 5.799768 3.915432 2.551011 1.532866 0.000000 16 C 5.398917 2.952831 2.506869 1.501491 2.481779 17 C 7.142590 4.731219 4.786140 3.914211 4.695084 18 C 6.567338 4.325804 4.234118 3.664399 4.352255 19 C 10.168292 8.881621 8.869326 8.898457 9.240071 20 C 7.240793 5.290660 5.234983 4.919636 5.472168 21 C 8.215917 6.312671 6.469492 6.132103 6.771815 22 C 9.072263 7.389474 7.532161 7.327033 7.879900 23 C 9.062208 7.592918 7.570503 7.522070 7.913726 24 C 8.183491 6.765842 6.547107 6.575022 6.839777 25 C 7.229735 5.574972 5.296858 5.214675 5.532088 26 C 3.193961 2.500534 1.520117 2.535339 3.005561 27 C 3.505682 3.549167 2.527373 3.634838 3.696076 28 C 4.156783 4.682323 3.803602 4.789522 4.711849 29 C 4.521462 5.038668 4.344047 5.137821 5.152969 30 C 4.278057 4.361864 3.843290 4.427179 4.680596 31 C 3.628711 3.091689 2.556920 3.118159 3.633840 32 H 3.125412 4.440492 5.149779 6.561305 7.513399 33 H 1.080960 2.858912 3.495272 4.821251 5.814887 34 H 4.214756 2.624409 1.921551 2.517740 3.106629 35 H 4.912029 2.756727 2.171563 1.093907 2.160431 36 H 8.066779 5.686885 5.845615 4.953020 5.700005 37 H 8.466585 6.452801 6.755346 6.298168 7.059059 38 H 9.907102 8.244633 8.492399 8.262330 8.867415 39 H 8.429849 7.237440 6.897267 7.052882 7.175054 40 H 6.690155 5.106270 4.588167 4.583924 4.741792 41 H 3.753119 3.784779 2.716749 3.877780 3.845626 42 H 5.346770 6.082982 5.428256 6.192785 6.126774 43 H 4.971174 5.045263 4.692810 5.099283 5.393856 44 H 2.759347 1.091463 2.191764 2.837650 4.245939 45 H 3.315771 1.091651 2.183659 2.738415 4.175304 46 H 5.931384 4.199153 2.760503 2.162417 1.092014 47 H 6.775705 4.719156 3.508423 2.175949 1.093369 48 H 5.771210 4.236041 2.811849 2.171120 1.093171 16 17 18 19 20 16 C 0.000000 17 C 2.433490 0.000000 18 C 2.227213 1.371364 0.000000 19 C 7.729285 6.613768 5.696871 0.000000 20 C 3.589534 2.535945 1.466908 4.230104 0.000000 21 C 4.716969 3.035095 2.501115 3.718738 1.401993 22 C 5.971456 4.412266 3.772105 2.452299 2.423584 23 C 6.316010 5.208544 4.266816 1.430077 2.800032 24 C 5.529552 4.940659 3.758826 2.454042 2.423193 25 C 4.145758 3.758486 2.480829 3.721045 1.401744 26 C 3.851056 6.219019 5.724813 10.231638 6.719577 27 C 4.874090 7.225062 6.535507 10.465346 7.335716 28 C 6.135459 8.525204 7.894952 11.801481 8.721260 29 C 6.577656 8.975327 8.533372 12.848281 9.512084 30 C 5.862190 8.192346 7.935083 12.667267 9.052087 31 C 4.509387 6.819585 6.573153 11.425696 7.716599 32 H 6.666693 7.783663 6.865989 8.551599 6.899217 33 H 5.689761 7.585920 7.138069 11.103415 7.960198 34 H 2.467058 4.186766 3.162265 7.042983 3.747416 35 H 2.120475 4.266053 4.329915 9.786964 5.693170 36 H 3.493576 1.080789 2.212857 6.610101 2.938717 37 H 4.823376 2.749981 2.726483 4.586990 2.160811 38 H 6.864401 5.083050 4.650561 2.668671 3.409654 39 H 6.173525 5.880850 4.631070 2.672207 3.408927 40 H 3.758933 4.020896 2.676446 4.598824 2.149735 41 H 4.895852 7.126948 6.261162 9.699837 6.873219 42 H 7.646461 10.047317 9.614148 13.865728 10.585766 43 H 6.503973 8.748337 8.633506 13.560222 9.826082 44 H 3.391464 5.112893 4.976438 9.814552 6.079535 45 H 2.538889 3.854203 3.472097 8.056555 4.408068 46 H 2.756649 4.808307 4.181930 8.535475 5.065266 47 H 2.706207 4.535352 4.425017 9.435496 5.600219 48 H 3.435082 5.728321 5.403603 10.205014 6.512298 21 22 23 24 25 21 C 0.000000 22 C 1.385726 0.000000 23 C 2.412012 1.402118 0.000000 24 C 2.788945 2.426236 1.401219 0.000000 25 C 2.415471 2.790281 2.412767 1.386601 0.000000 26 C 7.978371 9.014294 8.973937 7.875969 6.672633 27 C 8.650053 9.549281 9.308923 8.100616 7.027179 28 C 10.036460 10.934651 10.670784 9.442911 8.395362 29 C 10.790924 11.790163 11.654186 10.481075 9.350537 30 C 10.267782 11.369307 11.396526 10.315881 9.093784 31 C 8.909679 10.036962 10.124950 9.094133 7.838076 32 H 7.640021 8.052801 7.775188 7.037046 6.569526 33 H 8.970694 9.910307 9.949210 9.045169 8.011329 34 H 5.062629 5.946652 5.793228 4.685225 3.505339 35 H 6.795213 8.062466 8.387304 7.526877 6.153068 36 H 2.940668 4.260674 5.277035 5.283019 4.284071 37 H 1.085924 2.136948 3.392350 3.874546 3.402979 38 H 2.151528 1.085305 2.155645 3.407158 3.875514 39 H 3.874239 3.407490 2.155068 1.085328 2.151488 40 H 3.395969 3.874997 3.398633 2.147566 1.084761 41 H 8.204086 8.987203 8.614901 7.355657 6.385530 42 H 11.870130 12.857252 12.692612 11.500258 10.392742 43 H 10.995263 12.149621 12.260624 11.225960 9.970551 44 H 7.023896 8.176946 8.498846 7.736766 6.510016 45 H 5.324915 6.428453 6.746259 6.047607 4.862332 46 H 6.429806 7.408359 7.272293 6.103089 4.875879 47 H 6.815693 7.963010 8.094971 7.109049 5.798339 48 H 7.826403 8.919656 8.902688 7.777275 6.500163 26 27 28 29 30 26 C 0.000000 27 C 1.394431 0.000000 28 C 2.409866 1.387975 0.000000 29 C 2.824695 2.430102 1.388417 0.000000 30 C 2.443710 2.789164 2.387862 1.391752 0.000000 31 C 1.396330 2.383418 2.729679 2.396951 1.386205 32 H 5.572398 5.488260 6.307242 7.116904 7.182614 33 H 2.989606 3.377566 3.751831 3.807822 3.456663 34 H 3.193833 3.608054 4.995517 5.875894 5.633278 35 H 2.757321 4.045265 5.007606 5.056787 4.096077 36 H 7.273185 8.300405 9.595889 10.015866 9.188308 37 H 8.273852 9.086718 10.458840 11.098054 10.450203 38 H 9.988845 10.566743 11.952483 12.778680 12.313595 39 H 8.107980 8.147575 9.435928 10.567632 10.544453 40 H 5.863624 6.106650 7.453810 8.456578 8.288644 41 H 2.145067 1.082993 2.151117 3.407639 3.872038 42 H 3.909103 3.405630 2.147490 1.084670 2.166719 43 H 3.411422 3.873644 3.386631 2.167037 1.085048 44 H 2.711197 3.937803 4.861881 4.910770 3.990161 45 H 3.451622 4.469096 5.685192 6.099344 5.399284 46 H 3.328655 3.689950 4.798100 5.504016 5.268614 47 H 4.014804 4.757147 5.694536 6.019428 5.450896 48 H 2.667891 3.212528 3.980361 4.301113 3.905204 31 32 33 34 35 31 C 0.000000 32 H 6.463491 0.000000 33 H 3.022708 4.157364 0.000000 34 H 4.431265 4.800420 4.800127 0.000000 35 H 2.815044 7.094826 4.787067 3.515949 0.000000 36 H 7.817782 8.579835 8.520980 5.223992 5.213552 37 H 9.069780 8.105616 9.161851 5.589503 6.808141 38 H 10.967363 8.796188 10.753134 6.967683 8.936252 39 H 9.399757 7.093652 9.308986 4.980369 8.066330 40 H 7.089852 6.241505 7.422873 2.737091 5.603897 41 H 3.370405 5.087219 3.914969 3.164431 4.529063 42 H 3.392313 7.890108 4.569982 6.930223 6.067442 43 H 2.136317 7.998935 4.032934 6.554427 4.565083 44 H 2.767281 5.160254 2.733442 3.623889 2.601708 45 H 4.082727 4.580617 3.813208 2.536598 3.036844 46 H 4.263947 7.235082 6.100095 2.668801 3.062573 47 H 4.444643 8.479772 6.765122 3.927091 2.526102 48 H 3.092089 7.762505 5.618130 3.762040 2.483219 36 37 38 39 40 36 H 0.000000 37 H 2.329533 0.000000 38 H 4.730729 2.467588 0.000000 39 H 6.297113 4.959780 4.299651 0.000000 40 H 4.747750 4.296806 4.960250 2.483163 0.000000 41 H 8.202191 8.752508 10.025651 7.300547 5.423244 42 H 11.084267 12.182634 13.849888 11.545415 9.479600 43 H 9.695074 11.093519 13.062618 11.507144 9.206409 44 H 6.002539 7.023645 8.979008 8.262092 6.081047 45 H 4.755797 5.408787 7.240558 6.637138 4.572544 46 H 5.823989 6.875161 8.441215 6.323115 3.978164 47 H 5.434217 7.018071 8.905949 7.514753 5.113319 48 H 6.732670 8.117013 9.917819 8.034047 5.644984 41 42 43 44 45 41 H 0.000000 42 H 4.292222 0.000000 43 H 4.956551 2.528068 0.000000 44 H 4.423786 5.905574 4.472122 0.000000 45 H 4.544669 7.154164 6.047284 1.775769 0.000000 46 H 3.528338 6.470740 6.103977 4.763741 4.385015 47 H 4.924539 6.946013 6.032602 4.946285 4.831976 48 H 3.566345 5.208757 4.606784 4.432532 4.734153 46 47 48 46 H 0.000000 47 H 1.777639 0.000000 48 H 1.772263 1.774828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342760 0.0740518 0.0660887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2205245370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.1661661834 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000926 0.000288 -0.000111 Rot= 1.000000 -0.000004 -0.000007 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPFD) = -1794.24254064 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009123 0.000008108 -0.000005988 2 9 -0.000010244 0.000003247 0.000004225 3 9 0.000010054 -0.000000147 -0.000003663 4 8 -0.000014349 0.000011243 0.000021020 5 7 -0.000017014 -0.000010721 -0.000003801 6 7 0.000003622 0.000005058 -0.000006660 7 7 0.000003587 -0.000024801 -0.000022478 8 7 0.000005724 0.000001498 0.000015190 9 7 0.000002371 -0.000000906 -0.000001429 10 6 -0.000004260 0.000003987 0.000021136 11 6 0.000000897 0.000031184 0.000014074 12 6 0.000024307 0.000005516 0.000002201 13 6 -0.000004625 -0.000048891 -0.000007067 14 6 -0.000009225 0.000006603 -0.000006748 15 6 -0.000005425 0.000010807 -0.000004923 16 6 -0.000007078 -0.000010229 0.000000088 17 6 -0.000009123 -0.000001293 0.000002399 18 6 0.000002486 0.000004976 -0.000019712 19 6 -0.000002361 0.000003718 0.000006549 20 6 0.000006173 -0.000005204 0.000001924 21 6 0.000001341 0.000002354 0.000002258 22 6 0.000006031 -0.000003644 0.000002870 23 6 -0.000007147 0.000002211 -0.000011236 24 6 0.000004589 -0.000000811 0.000006984 25 6 -0.000009305 0.000001444 0.000000819 26 6 0.000003700 0.000008517 0.000008410 27 6 0.000003542 -0.000001394 0.000005124 28 6 -0.000015827 0.000005684 0.000011174 29 6 0.000011057 0.000000334 -0.000001297 30 6 -0.000002299 0.000001265 -0.000005524 31 6 0.000016939 -0.000000388 -0.000009706 32 1 0.000003937 0.000002288 0.000002351 33 1 -0.000005292 0.000000341 0.000000628 34 1 0.000004737 0.000014190 -0.000031961 35 1 0.000009073 -0.000014840 0.000004416 36 1 0.000000008 -0.000006440 0.000004234 37 1 -0.000003502 0.000000897 -0.000001849 38 1 -0.000001913 -0.000000651 0.000001730 39 1 0.000000071 -0.000001186 -0.000000341 40 1 0.000000877 0.000001095 -0.000004785 41 1 0.000001186 -0.000000874 -0.000001903 42 1 -0.000001879 -0.000002291 0.000000069 43 1 -0.000002733 0.000000154 0.000003949 44 1 -0.000004918 0.000003019 -0.000003308 45 1 -0.000007782 0.000002225 0.000006067 46 1 0.000003514 -0.000006387 -0.000001265 47 1 0.000003627 -0.000001084 0.000000152 48 1 0.000003727 0.000000219 0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048891 RMS 0.000009349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035280 RMS 0.000005137 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 10 11 12 13 14 15 16 17 18 19 DE= -2.21D-07 DEPred=-1.78D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.56D-03 DXMaxT set to 7.10D-01 ITU= 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00230 0.00286 0.00365 0.00425 0.00712 Eigenvalues --- 0.00875 0.00954 0.01252 0.01274 0.01612 Eigenvalues --- 0.01681 0.01805 0.01820 0.02012 0.02071 Eigenvalues --- 0.02121 0.02150 0.02155 0.02170 0.02178 Eigenvalues --- 0.02183 0.02198 0.02213 0.02225 0.02243 Eigenvalues --- 0.02263 0.02270 0.02327 0.02343 0.02354 Eigenvalues --- 0.02383 0.02403 0.02500 0.02774 0.03558 Eigenvalues --- 0.04432 0.04721 0.05119 0.05161 0.05405 Eigenvalues --- 0.05601 0.05717 0.05739 0.06171 0.06427 Eigenvalues --- 0.06770 0.08259 0.09056 0.09424 0.12514 Eigenvalues --- 0.15788 0.15861 0.15926 0.15974 0.15992 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16005 Eigenvalues --- 0.16007 0.16020 0.16068 0.16456 0.17119 Eigenvalues --- 0.17719 0.19540 0.20373 0.22044 0.22245 Eigenvalues --- 0.22398 0.22947 0.23354 0.23409 0.23545 Eigenvalues --- 0.23894 0.24297 0.24527 0.24641 0.24970 Eigenvalues --- 0.24982 0.25000 0.25196 0.25677 0.25849 Eigenvalues --- 0.27190 0.27448 0.29220 0.29737 0.29945 Eigenvalues --- 0.31601 0.32157 0.33893 0.34706 0.35785 Eigenvalues --- 0.36936 0.38520 0.39033 0.42023 0.42542 Eigenvalues --- 0.42733 0.44024 0.44821 0.45825 0.45850 Eigenvalues --- 0.46435 0.46688 0.46735 0.47306 0.47337 Eigenvalues --- 0.47669 0.48219 0.48516 0.49310 0.49720 Eigenvalues --- 0.49876 0.50505 0.50724 0.51580 0.52368 Eigenvalues --- 0.52735 0.54415 0.54856 0.58497 0.59511 Eigenvalues --- 0.61297 0.61798 0.61995 0.63085 0.63723 Eigenvalues --- 0.64990 0.66284 0.67762 0.68864 0.75023 Eigenvalues --- 0.78746 1.21051 1.38340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.01563151D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03184 0.21734 -0.18607 -0.15613 0.05672 RFO-DIIS coefs: 0.01687 0.02207 0.00077 -0.00005 -0.00335 Iteration 1 RMS(Cart)= 0.00082944 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28638 -0.00001 -0.00011 0.00004 -0.00007 3.28631 R2 3.24380 0.00000 0.00000 0.00001 0.00001 3.24381 R3 2.56612 0.00001 -0.00003 0.00004 0.00001 2.56613 R4 2.53476 0.00001 -0.00001 0.00002 0.00001 2.53478 R5 2.64705 -0.00002 0.00002 -0.00008 -0.00007 2.64698 R6 1.84231 -0.00004 -0.00001 -0.00002 -0.00003 1.84228 R7 2.54865 0.00000 0.00001 -0.00001 -0.00000 2.54864 R8 2.54752 0.00001 0.00002 0.00001 0.00003 2.54755 R9 2.71778 -0.00001 0.00002 -0.00002 -0.00000 2.71778 R10 2.49637 -0.00000 -0.00001 -0.00001 -0.00001 2.49636 R11 2.56601 0.00001 0.00001 0.00001 0.00002 2.56603 R12 2.49025 -0.00000 0.00001 -0.00002 -0.00001 2.49024 R13 2.46121 0.00000 0.00006 -0.00002 0.00003 2.46125 R14 2.59963 -0.00001 -0.00001 -0.00003 -0.00004 2.59959 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04302 0.00001 -0.00002 0.00002 -0.00000 2.04301 R17 2.04272 0.00000 -0.00003 0.00002 -0.00001 2.04271 R18 2.93821 0.00001 -0.00008 0.00014 0.00006 2.93828 R19 2.06257 0.00001 -0.00001 0.00002 0.00001 2.06258 R20 2.06292 0.00001 0.00001 0.00001 0.00001 2.06293 R21 2.95485 -0.00000 0.00020 -0.00017 0.00002 2.95487 R22 2.87260 -0.00001 0.00011 -0.00012 -0.00001 2.87259 R23 2.89670 -0.00000 0.00004 -0.00006 -0.00002 2.89668 R24 2.83741 0.00000 -0.00001 0.00001 -0.00001 2.83740 R25 2.06719 -0.00002 0.00002 -0.00003 -0.00001 2.06717 R26 2.06361 0.00001 -0.00003 0.00003 0.00000 2.06361 R27 2.06617 -0.00000 0.00000 -0.00000 0.00000 2.06617 R28 2.06579 -0.00001 0.00001 -0.00001 -0.00000 2.06579 R29 2.59150 0.00001 -0.00002 0.00003 0.00001 2.59151 R30 2.04240 0.00001 -0.00001 0.00002 0.00001 2.04241 R31 2.77206 0.00000 0.00001 -0.00000 0.00000 2.77206 R32 2.70245 0.00000 0.00003 -0.00002 0.00001 2.70246 R33 2.64938 0.00000 -0.00004 0.00003 -0.00001 2.64938 R34 2.64891 -0.00001 0.00002 -0.00003 -0.00001 2.64890 R35 2.61864 0.00000 -0.00000 0.00001 0.00001 2.61865 R36 2.05210 0.00000 -0.00001 0.00001 0.00000 2.05210 R37 2.64962 -0.00000 -0.00001 -0.00000 -0.00001 2.64961 R38 2.05093 0.00000 -0.00001 0.00001 -0.00000 2.05093 R39 2.64792 -0.00000 0.00002 -0.00002 -0.00000 2.64792 R40 2.62030 0.00000 -0.00002 0.00002 0.00000 2.62030 R41 2.05097 0.00000 -0.00001 0.00001 -0.00000 2.05097 R42 2.04990 0.00000 -0.00002 0.00002 0.00001 2.04991 R43 2.63509 -0.00000 0.00002 -0.00002 0.00000 2.63509 R44 2.63868 0.00000 0.00001 -0.00001 -0.00000 2.63868 R45 2.62289 -0.00000 -0.00001 0.00000 -0.00001 2.62288 R46 2.04656 0.00000 -0.00000 0.00001 0.00001 2.04656 R47 2.62373 -0.00000 -0.00000 0.00000 -0.00000 2.62373 R48 2.63003 0.00000 -0.00003 0.00003 -0.00000 2.63003 R49 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R50 2.61955 -0.00000 0.00001 0.00000 0.00001 2.61956 R51 2.05044 0.00000 -0.00000 0.00001 0.00000 2.05044 A1 1.56258 0.00000 0.00001 0.00000 0.00002 1.56260 A2 1.86033 -0.00000 0.00018 -0.00017 0.00001 1.86035 A3 1.91554 -0.00000 -0.00004 0.00003 -0.00001 1.91553 A4 2.10061 -0.00000 0.00004 -0.00007 -0.00004 2.10058 A5 2.26117 0.00000 -0.00007 0.00005 -0.00001 2.26116 A6 1.78252 0.00001 0.00007 -0.00005 0.00001 1.78254 A7 1.78326 0.00000 0.00005 -0.00004 0.00001 1.78327 A8 1.96363 -0.00000 -0.00002 -0.00001 -0.00003 1.96360 A9 2.01517 -0.00001 -0.00007 0.00006 -0.00001 2.01516 A10 2.11978 0.00000 0.00003 -0.00001 0.00001 2.11979 A11 2.14821 0.00000 0.00004 -0.00004 -0.00000 2.14821 A12 1.92817 -0.00000 -0.00001 0.00001 -0.00000 1.92816 A13 2.14367 -0.00000 0.00002 -0.00003 -0.00001 2.14366 A14 2.21135 0.00000 -0.00001 0.00002 0.00001 2.21136 A15 1.94116 -0.00001 0.00007 -0.00009 -0.00001 1.94115 A16 1.91278 0.00000 0.00000 0.00001 0.00001 1.91279 A17 1.85831 0.00000 -0.00005 0.00005 0.00000 1.85831 A18 1.93060 0.00000 -0.00004 0.00004 -0.00000 1.93060 A19 1.91927 0.00001 0.00007 -0.00001 0.00007 1.91933 A20 1.89998 -0.00000 -0.00006 -0.00001 -0.00006 1.89992 A21 1.92150 -0.00000 -0.00002 0.00001 -0.00001 1.92149 A22 1.92886 0.00000 -0.00003 0.00004 0.00001 1.92887 A23 1.86866 -0.00001 0.00003 -0.00013 -0.00010 1.86857 A24 1.91478 0.00000 -0.00006 0.00012 0.00006 1.91484 A25 1.89915 -0.00001 0.00003 -0.00009 -0.00006 1.89909 A26 1.93025 0.00001 0.00005 0.00004 0.00009 1.93034 A27 1.93622 -0.00000 0.00001 -0.00003 -0.00002 1.93620 A28 1.91510 -0.00001 -0.00000 -0.00006 -0.00006 1.91504 A29 1.89017 0.00000 0.00002 0.00001 0.00003 1.89020 A30 1.91540 0.00001 0.00003 0.00004 0.00007 1.91547 A31 1.91167 -0.00000 0.00001 -0.00002 -0.00001 1.91166 A32 1.89463 -0.00000 -0.00007 0.00006 -0.00001 1.89463 A33 1.91632 0.00001 0.00003 0.00000 0.00004 1.91636 A34 1.93360 0.00000 -0.00002 0.00002 0.00000 1.93361 A35 1.92712 -0.00000 0.00001 -0.00004 -0.00003 1.92709 A36 1.90002 -0.00000 -0.00000 -0.00002 -0.00002 1.90000 A37 1.89184 -0.00000 -0.00001 0.00000 -0.00001 1.89183 A38 1.89413 0.00000 -0.00002 0.00004 0.00002 1.89416 A39 1.98107 0.00000 0.00001 -0.00000 0.00001 1.98108 A40 2.14704 -0.00001 0.00010 -0.00008 0.00003 2.14707 A41 2.15507 0.00000 -0.00012 0.00008 -0.00004 2.15503 A42 1.92699 -0.00001 -0.00001 -0.00003 -0.00004 1.92695 A43 2.11188 0.00001 -0.00000 0.00005 0.00005 2.11193 A44 2.24390 -0.00000 0.00001 -0.00002 -0.00001 2.24389 A45 1.99040 0.00001 0.00001 0.00004 0.00004 1.99044 A46 2.08319 -0.00000 0.00009 -0.00009 0.00000 2.08319 A47 2.20951 -0.00000 -0.00009 0.00005 -0.00004 2.20947 A48 2.11745 0.00000 -0.00009 0.00007 -0.00001 2.11744 A49 2.08923 -0.00001 0.00007 -0.00009 -0.00002 2.08921 A50 2.07650 0.00000 0.00001 0.00002 0.00003 2.07653 A51 2.10787 -0.00000 -0.00000 -0.00001 -0.00001 2.10785 A52 2.09509 -0.00000 -0.00003 0.00000 -0.00003 2.09506 A53 2.07999 0.00000 0.00003 0.00001 0.00004 2.08003 A54 2.09104 -0.00000 0.00001 -0.00002 -0.00001 2.09102 A55 2.10480 0.00000 -0.00001 0.00001 -0.00000 2.10480 A56 2.08730 0.00000 -0.00000 0.00001 0.00001 2.08731 A57 2.09370 -0.00000 0.00001 -0.00001 -0.00001 2.09369 A58 2.09726 -0.00000 0.00001 -0.00002 -0.00002 2.09724 A59 2.09222 0.00000 -0.00001 0.00004 0.00002 2.09224 A60 2.09215 -0.00000 0.00001 -0.00002 -0.00001 2.09214 A61 2.08764 0.00000 -0.00001 0.00001 0.00000 2.08765 A62 2.10339 0.00000 0.00000 0.00000 0.00001 2.10340 A63 2.10651 -0.00000 -0.00001 -0.00000 -0.00002 2.10650 A64 2.07898 0.00000 0.00000 -0.00001 -0.00000 2.07897 A65 2.09768 0.00000 0.00001 0.00001 0.00002 2.09770 A66 2.09786 -0.00001 -0.00003 -0.00003 -0.00006 2.09781 A67 2.13703 0.00001 0.00006 -0.00000 0.00006 2.13709 A68 2.04740 -0.00000 -0.00003 0.00003 -0.00001 2.04739 A69 2.09472 -0.00000 0.00004 -0.00004 -0.00000 2.09472 A70 2.08442 0.00000 -0.00003 0.00004 0.00001 2.08443 A71 2.10394 -0.00000 -0.00001 0.00001 -0.00001 2.10393 A72 2.07439 -0.00000 0.00002 -0.00003 -0.00001 2.07439 A73 2.07679 -0.00000 0.00000 -0.00001 -0.00001 2.07678 A74 2.13200 0.00001 -0.00003 0.00004 0.00001 2.13201 A75 2.06620 -0.00000 0.00000 -0.00001 -0.00001 2.06619 A76 2.09498 0.00000 0.00001 0.00001 0.00002 2.09500 A77 2.12200 0.00000 -0.00001 0.00000 -0.00001 2.12199 A78 2.08175 -0.00000 0.00003 -0.00003 -0.00000 2.08175 A79 2.12200 0.00001 -0.00002 0.00005 0.00004 2.12204 A80 2.07943 -0.00000 -0.00001 -0.00002 -0.00004 2.07940 A81 2.08530 0.00000 0.00005 -0.00004 0.00001 2.08531 A82 2.05354 -0.00000 -0.00004 0.00002 -0.00002 2.05352 A83 2.14430 0.00000 -0.00001 0.00002 0.00000 2.14430 A84 3.14473 -0.00000 0.00008 -0.00012 -0.00004 3.14468 A85 3.14234 -0.00001 -0.00033 0.00018 -0.00016 3.14218 D1 -0.00070 -0.00000 -0.00011 -0.00006 -0.00017 -0.00087 D2 -3.14104 0.00000 0.00023 -0.00006 0.00017 -3.14087 D3 0.00833 0.00000 0.00002 0.00015 0.00017 0.00850 D4 -3.10486 0.00000 0.00007 0.00010 0.00018 -3.10468 D5 1.18917 0.00001 0.00008 0.00009 0.00017 1.18934 D6 -0.92884 0.00000 0.00018 -0.00009 0.00009 -0.92875 D7 -3.03222 -0.00001 0.00012 -0.00008 0.00003 -3.03218 D8 0.01236 -0.00000 0.00016 -0.00022 -0.00006 0.01230 D9 3.04857 -0.00001 -0.00046 -0.00013 -0.00059 3.04798 D10 -0.01530 0.00001 -0.00013 0.00031 0.00018 -0.01512 D11 3.12940 -0.00000 0.00015 -0.00010 0.00004 3.12944 D12 -3.03890 0.00002 0.00056 0.00021 0.00077 -3.03813 D13 0.10580 0.00000 0.00083 -0.00020 0.00063 0.10644 D14 -1.58784 0.00000 0.00031 0.00005 0.00035 -1.58749 D15 2.55514 0.00000 0.00031 0.00005 0.00036 2.55550 D16 0.50286 0.00000 0.00040 0.00002 0.00043 0.50328 D17 1.42500 -0.00000 -0.00044 0.00016 -0.00029 1.42471 D18 -0.71521 0.00000 -0.00044 0.00016 -0.00028 -0.71549 D19 -2.76749 0.00000 -0.00035 0.00013 -0.00021 -2.76771 D20 -0.00596 -0.00001 -0.00015 0.00007 -0.00007 -0.00604 D21 3.12778 0.00000 -0.00005 0.00006 0.00001 3.12779 D22 -0.00277 0.00001 0.00008 0.00010 0.00018 -0.00259 D23 -3.13637 0.00000 -0.00002 0.00011 0.00009 -3.13628 D24 0.01065 -0.00002 0.00003 -0.00024 -0.00021 0.01044 D25 -3.13420 -0.00000 -0.00025 0.00019 -0.00006 -3.13426 D26 -0.00723 0.00000 0.00018 -0.00005 0.00012 -0.00710 D27 3.13311 -0.00000 -0.00016 -0.00006 -0.00022 3.13289 D28 0.01403 -0.00000 -0.00016 0.00018 0.00001 0.01404 D29 -3.14040 -0.00000 -0.00011 0.00007 -0.00005 -3.14045 D30 0.88167 -0.00001 -0.00052 -0.00010 -0.00062 0.88105 D31 3.00806 -0.00000 -0.00060 0.00003 -0.00058 3.00748 D32 -1.16124 0.00001 -0.00056 0.00010 -0.00047 -1.16171 D33 3.01157 -0.00001 -0.00050 -0.00013 -0.00062 3.01095 D34 -1.14523 -0.00000 -0.00058 0.00000 -0.00058 -1.14580 D35 0.96866 0.00001 -0.00054 0.00007 -0.00047 0.96819 D36 -1.17243 -0.00001 -0.00055 -0.00011 -0.00066 -1.17308 D37 0.95396 -0.00000 -0.00063 0.00002 -0.00061 0.95335 D38 3.06785 0.00001 -0.00059 0.00009 -0.00050 3.06734 D39 -1.02063 -0.00000 -0.00001 0.00002 0.00001 -1.02062 D40 1.09873 0.00000 0.00004 0.00000 0.00004 1.09877 D41 -3.11912 -0.00000 -0.00003 0.00005 0.00002 -3.11910 D42 3.14057 -0.00000 0.00007 -0.00010 -0.00003 3.14055 D43 -1.02325 0.00000 0.00012 -0.00011 0.00001 -1.02325 D44 1.04209 -0.00000 0.00005 -0.00006 -0.00002 1.04207 D45 1.04554 -0.00000 0.00005 -0.00009 -0.00004 1.04549 D46 -3.11829 0.00001 0.00009 -0.00010 -0.00001 -3.11830 D47 -1.05294 0.00000 0.00002 -0.00006 -0.00004 -1.05298 D48 -0.04904 0.00001 -0.00002 0.00001 -0.00001 -0.04905 D49 3.13918 0.00001 0.00006 0.00002 0.00008 3.13926 D50 2.02727 -0.00001 -0.00000 -0.00010 -0.00011 2.02716 D51 -1.06770 -0.00000 0.00008 -0.00010 -0.00002 -1.06772 D52 -2.15154 -0.00000 -0.00003 0.00001 -0.00002 -2.15155 D53 1.03669 0.00000 0.00005 0.00002 0.00007 1.03676 D54 0.99782 -0.00000 0.00024 -0.00002 0.00022 0.99804 D55 3.09706 -0.00000 0.00025 -0.00003 0.00022 3.09728 D56 -1.08718 -0.00000 0.00023 -0.00000 0.00023 -1.08695 D57 -1.12136 0.00000 0.00022 0.00004 0.00026 -1.12110 D58 0.97788 0.00000 0.00023 0.00004 0.00026 0.97814 D59 3.07682 0.00000 0.00020 0.00007 0.00027 3.07709 D60 3.08347 0.00000 0.00028 -0.00004 0.00024 3.08371 D61 -1.10047 0.00000 0.00029 -0.00005 0.00024 -1.10023 D62 0.99847 0.00000 0.00026 -0.00002 0.00025 0.99872 D63 2.34014 -0.00000 -0.00079 -0.00001 -0.00080 2.33934 D64 -0.80008 0.00000 -0.00042 -0.00000 -0.00042 -0.80050 D65 -1.81123 -0.00000 -0.00076 -0.00006 -0.00081 -1.81205 D66 1.33174 0.00000 -0.00038 -0.00005 -0.00044 1.33130 D67 0.27756 -0.00000 -0.00077 -0.00002 -0.00080 0.27677 D68 -2.86265 0.00000 -0.00040 -0.00002 -0.00042 -2.86307 D69 -0.01424 -0.00000 0.00007 -0.00021 -0.00014 -0.01439 D70 3.14129 -0.00000 0.00002 -0.00010 -0.00008 3.14121 D71 3.09620 -0.00000 0.00001 -0.00016 -0.00015 3.09606 D72 -0.03145 -0.00000 -0.00004 -0.00004 -0.00008 -0.03153 D73 2.84998 -0.00000 -0.00065 -0.00010 -0.00074 2.84923 D74 -0.29111 -0.00000 -0.00064 -0.00009 -0.00072 -0.29183 D75 -0.30623 -0.00000 -0.00059 -0.00022 -0.00081 -0.30703 D76 2.83587 -0.00000 -0.00058 -0.00021 -0.00079 2.83509 D77 3.12862 0.00000 -0.00002 0.00004 0.00002 3.12864 D78 -0.03681 0.00000 -0.00002 0.00001 -0.00001 -0.03682 D79 -0.01348 0.00000 -0.00003 0.00003 -0.00000 -0.01348 D80 3.10428 -0.00000 -0.00003 -0.00000 -0.00003 3.10425 D81 -3.13200 -0.00000 0.00000 -0.00002 -0.00002 -3.13202 D82 0.00309 -0.00000 -0.00001 0.00001 0.00000 0.00309 D83 0.01008 -0.00000 0.00001 -0.00001 0.00000 0.01009 D84 -3.13801 0.00000 0.00001 0.00001 0.00002 -3.13798 D85 0.00697 -0.00000 0.00003 -0.00002 0.00001 0.00698 D86 3.13737 -0.00000 0.00002 -0.00003 -0.00001 3.13736 D87 -3.11099 0.00000 0.00003 0.00001 0.00004 -3.11094 D88 0.01941 0.00000 0.00002 0.00000 0.00002 0.01943 D89 3.14126 -0.00000 -0.00001 -0.00005 -0.00006 3.14120 D90 0.00305 -0.00000 -0.00001 -0.00000 -0.00001 0.00304 D91 0.01074 -0.00000 -0.00000 -0.00004 -0.00004 0.01070 D92 -3.12746 -0.00000 -0.00000 0.00001 0.00000 -3.12745 D93 3.13860 0.00000 -0.00000 0.00006 0.00006 3.13866 D94 -0.00092 0.00000 0.00002 0.00006 0.00008 -0.00084 D95 -0.00639 0.00000 -0.00000 0.00002 0.00002 -0.00638 D96 3.13727 0.00000 0.00002 0.00001 0.00003 3.13731 D97 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D98 -3.13528 -0.00000 0.00001 -0.00004 -0.00003 -3.13531 D99 3.13924 -0.00000 -0.00002 -0.00001 -0.00002 3.13922 D100 0.00422 -0.00000 -0.00001 -0.00003 -0.00004 0.00417 D101 -3.09806 0.00000 0.00002 0.00005 0.00007 -3.09799 D102 0.02874 0.00000 0.00011 -0.00001 0.00010 0.02884 D103 -0.00075 -0.00000 -0.00005 0.00004 -0.00001 -0.00076 D104 3.12604 0.00000 0.00004 -0.00002 0.00002 3.12606 D105 -0.03491 -0.00000 -0.00003 -0.00002 -0.00005 -0.03495 D106 3.09513 -0.00000 0.00001 -0.00003 -0.00003 3.09510 D107 -3.13114 0.00000 0.00005 -0.00001 0.00004 -3.13110 D108 -0.00111 0.00000 0.00008 -0.00002 0.00006 -0.00105 D109 3.14145 -0.00000 0.00000 -0.00003 -0.00003 3.14143 D110 0.00228 -0.00000 -0.00001 -0.00003 -0.00004 0.00224 D111 0.01483 -0.00000 -0.00008 0.00003 -0.00005 0.01477 D112 -3.12435 -0.00000 -0.00009 0.00002 -0.00007 -3.12442 D113 -3.14106 0.00000 0.00002 0.00001 0.00003 -3.14103 D114 -0.00158 0.00000 0.00002 0.00006 0.00009 -0.00149 D115 -0.00189 0.00000 0.00003 0.00001 0.00004 -0.00185 D116 3.13760 0.00000 0.00003 0.00007 0.00010 3.13769 D117 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D118 3.14154 -0.00000 0.00000 -0.00002 -0.00001 3.14153 D119 -3.13943 -0.00000 0.00000 -0.00005 -0.00005 -3.13948 D120 0.00209 -0.00000 0.00000 -0.00007 -0.00007 0.00202 D121 3.13172 -0.00000 -0.00003 -0.00001 -0.00004 3.13168 D122 0.00149 -0.00000 -0.00006 0.00000 -0.00006 0.00143 D123 -0.00981 -0.00000 -0.00003 0.00001 -0.00002 -0.00983 D124 -3.14004 -0.00000 -0.00006 0.00002 -0.00004 -3.14008 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004115 0.000006 NO RMS Displacement 0.000829 0.000004 NO Predicted change in Energy=-4.755336D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998156 7.959834 6.679659 2 9 0 -2.064835 10.775809 2.822817 3 9 0 2.419819 9.554136 0.018228 4 8 0 1.044685 8.400496 4.454298 5 7 0 1.092620 11.115192 5.123472 6 7 0 2.056145 10.809083 6.016146 7 7 0 2.800912 12.353363 4.535710 8 7 0 -0.522706 7.364362 6.467407 9 7 0 3.819853 4.317222 11.938524 10 6 0 3.054227 11.579812 5.622586 11 6 0 1.557831 12.026230 4.245420 12 6 0 -0.153925 10.397908 5.124951 13 6 0 -0.095437 9.165930 4.178153 14 6 0 -1.388984 8.304907 4.352459 15 6 0 -1.361217 7.081585 3.429223 16 6 0 -1.512638 7.859647 5.781067 17 6 0 -2.201568 7.288850 8.044128 18 6 0 -0.883928 7.042049 7.755052 19 6 0 3.025171 4.784850 11.230403 20 6 0 0.118556 6.472735 8.662099 21 6 0 -0.083291 6.449613 10.049289 22 6 0 0.864596 5.895180 10.894491 23 6 0 2.044524 5.357400 10.361121 24 6 0 2.261480 5.386250 8.977102 25 6 0 1.305016 5.939712 8.139532 26 6 0 0.032288 9.655134 2.744590 27 6 0 1.175115 9.360114 2.002061 28 6 0 1.310801 9.852211 0.711368 29 6 0 0.338011 10.644362 0.116492 30 6 0 -0.807253 10.946383 0.847330 31 6 0 -0.939730 10.451146 2.135261 32 1 0 4.000411 11.588510 6.145533 33 1 0 0.961500 12.412690 3.430863 34 1 0 0.909406 8.007814 5.336295 35 1 0 -2.252895 8.929199 4.106421 36 1 0 -2.738971 7.090185 8.960561 37 1 0 -0.980238 6.889017 10.475486 38 1 0 0.707197 5.882311 11.968245 39 1 0 3.178130 4.972367 8.569194 40 1 0 1.465036 5.959491 7.066818 41 1 0 1.957559 8.757473 2.446453 42 1 0 0.481294 11.013557 -0.893299 43 1 0 -1.600000 11.560798 0.433353 44 1 0 -0.963016 11.069466 4.832233 45 1 0 -0.321499 10.070567 6.152805 46 1 0 -0.468574 6.485878 3.631265 47 1 0 -2.245381 6.457579 3.585198 48 1 0 -1.337306 7.394603 2.382100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865802 0.000000 3 F 8.733322 5.428658 0.000000 4 O 4.635837 4.239452 4.785457 0.000000 5 N 5.395596 3.921443 5.501079 2.796366 0.000000 6 N 5.839900 5.213533 6.138580 3.043635 1.348684 7 N 7.584775 5.394272 5.328090 4.326213 2.190159 8 N 2.554896 5.224860 7.419264 2.753706 4.299321 9 N 9.349307 12.626916 13.094993 8.965954 10.004755 10 C 7.131128 5.889815 5.992884 3.938427 2.076749 11 C 6.574049 4.087916 4.972265 3.667819 1.348106 12 C 4.055979 3.015659 5.780547 2.424066 1.438185 13 C 4.017210 2.882217 4.876699 1.400722 2.470775 14 C 2.850328 2.983611 5.903653 2.437674 3.827600 15 C 3.743824 3.809212 5.660798 2.928937 5.016152 16 C 1.739042 4.190484 7.179542 2.931337 4.221182 17 C 1.716551 6.280100 9.534349 4.965964 5.832907 18 C 2.543376 6.297813 8.779737 4.057081 5.236645 19 C 8.189644 11.510311 12.199403 7.931635 9.005698 20 C 3.981888 7.575015 9.460832 4.720124 5.918030 21 C 4.704425 8.652420 10.794712 6.031766 6.885787 22 C 6.078525 9.876944 11.580146 6.912679 7.784933 23 C 6.764204 10.152438 11.168208 6.719425 7.841636 24 C 6.290099 9.254164 9.882194 5.569742 7.002675 25 C 4.972868 7.937958 8.958930 4.438939 5.993940 26 C 5.248086 2.379066 3.625404 2.349929 2.985825 27 C 6.423154 3.629753 2.350005 2.636541 3.581943 28 C 7.600572 4.087318 1.341348 4.023408 4.594495 29 C 7.836573 3.621484 2.352057 4.934662 5.085368 30 C 6.909095 2.348012 3.611060 4.787633 4.682244 31 C 5.576317 1.357940 4.070998 3.677092 3.674345 32 H 7.901426 6.963342 6.646865 4.664764 3.118315 33 H 6.786861 3.493966 4.684453 4.141502 2.136731 34 H 4.132308 4.777601 5.740584 0.974894 3.120041 35 H 2.848971 2.256761 6.240042 3.357765 4.123764 36 H 2.454787 7.190979 10.613646 6.028215 6.753149 37 H 4.430231 8.651406 11.314481 6.529899 7.127506 38 H 6.783427 10.736355 12.618172 7.931869 8.624529 39 H 7.116306 9.705125 9.730707 5.765069 7.345519 40 H 4.906256 7.325875 7.969675 3.600065 5.522367 41 H 6.566230 4.516080 2.597043 2.234326 3.670612 42 H 8.875894 4.510966 2.592040 5.978485 6.048602 43 H 7.344258 2.557698 4.511980 5.757592 5.426416 44 H 4.150252 2.310409 6.075726 3.361116 2.076669 45 H 3.449241 3.824317 6.739032 2.746001 2.037277 46 H 4.226587 4.648133 5.550771 2.575480 5.108283 47 H 3.521239 4.388727 6.638978 3.918519 5.933118 48 H 4.641866 3.486557 4.936341 3.313564 5.221345 6 7 8 9 10 6 N 0.000000 7 N 2.265208 0.000000 8 N 4.326686 6.298256 0.000000 9 N 8.962673 10.973581 7.620762 0.000000 10 C 1.321015 1.357884 5.592691 9.655179 0.000000 11 C 2.205728 1.317777 5.567664 11.123372 2.082085 12 C 2.418203 3.591946 3.337752 9.959440 3.454965 13 C 3.272228 4.321622 2.944298 9.953031 4.222985 14 C 4.572490 5.829135 2.471450 10.029058 5.663952 15 C 5.680209 6.807296 3.164431 10.338926 6.673907 16 C 4.635801 6.352253 1.302435 8.882484 5.892453 17 C 5.884970 7.936189 2.304415 7.762372 7.204138 18 C 5.085113 7.221653 1.375645 6.859423 6.375561 19 C 8.026137 10.107008 6.475141 1.162597 8.810220 20 C 5.436841 7.668371 2.454157 5.392662 6.628653 21 C 6.312559 8.577438 3.722866 4.832270 7.467172 22 C 7.025987 9.267770 4.866434 3.509060 8.056210 23 C 6.971355 9.135154 5.077359 2.592675 7.886167 24 C 6.181953 8.279952 4.238300 3.513029 7.088119 25 C 5.365048 7.507340 2.857656 4.836241 6.419150 26 C 4.016301 4.260731 4.406248 11.285716 4.595581 27 C 4.357592 4.245248 5.177349 11.452454 4.643956 28 C 5.441673 4.806431 6.533232 12.766381 5.490373 29 C 6.146953 5.340042 7.199539 13.853389 6.210473 30 C 5.910546 5.348140 6.670615 13.724813 6.173762 31 C 4.915756 4.834562 5.335695 12.505304 5.420980 32 H 2.098671 2.148332 6.197227 9.298547 1.081117 33 H 3.233186 2.146542 6.075285 12.086649 3.142745 34 H 3.102308 4.806509 1.935042 8.104357 4.176289 35 H 5.074332 6.119653 3.319116 10.931169 6.122912 36 H 6.744844 8.830100 3.347062 7.718535 8.053569 37 H 6.668752 8.912750 4.062017 5.638749 7.863275 38 H 7.843483 10.074757 5.828238 3.484109 8.845194 39 H 6.468707 8.419643 4.882144 3.491907 7.235757 40 H 4.997186 7.005190 2.506805 5.654709 6.016589 41 H 4.118438 4.243426 4.925500 10.643467 4.388177 42 H 7.089598 6.053912 8.276752 14.854042 7.028328 43 H 6.715657 6.068403 7.428354 14.636023 6.970676 44 H 3.253427 3.987916 4.073754 10.907247 4.125937 45 H 2.493446 4.192327 2.731850 9.150209 3.735569 46 H 5.545446 6.777532 2.969573 9.597095 6.505663 47 H 6.583936 7.818492 3.478073 10.542592 7.646833 48 H 6.031623 6.808244 4.165840 11.286798 6.877666 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304412 1.554869 0.000000 14 C 4.747992 2.550052 1.563652 0.000000 15 C 5.799701 3.915487 2.550997 1.532857 0.000000 16 C 5.398741 2.952855 2.506824 1.501488 2.481829 17 C 7.141851 4.730822 4.785915 3.914216 4.695369 18 C 6.566717 4.325752 4.234005 3.664360 4.352260 19 C 10.167629 8.881983 8.869402 8.898409 9.239795 20 C 7.240157 5.290808 5.234965 4.919606 5.472057 21 C 8.214428 6.312141 6.469062 6.131950 6.771835 22 C 9.070860 7.389151 7.531844 7.326909 7.879849 23 C 9.061566 7.593246 7.570563 7.522020 7.913476 24 C 8.183720 6.766828 6.547591 6.575086 6.839375 25 C 7.230057 5.575995 5.297384 5.214758 5.531698 26 C 3.194036 2.500501 1.520111 2.535423 3.005617 27 C 3.505325 3.549057 2.527328 3.634892 3.696143 28 C 4.156549 4.682191 3.803562 4.789628 4.711983 29 C 4.521677 5.038591 4.344046 5.137995 5.153150 30 C 4.278634 4.361846 3.843316 4.427385 4.680781 31 C 3.629252 3.091694 2.556955 3.118356 3.633997 32 H 3.125416 4.440455 5.149316 6.560697 7.512508 33 H 1.080955 2.858925 3.495284 4.821618 5.815127 34 H 4.214040 2.624478 1.921519 2.517696 3.106534 35 H 4.912490 2.756843 2.171593 1.093901 2.160409 36 H 8.065953 5.686422 5.845375 4.953041 5.700348 37 H 8.464424 6.451615 6.754525 6.297878 7.059181 38 H 9.905218 8.243957 8.491873 8.262151 8.867440 39 H 8.430740 7.238916 6.898076 7.053028 7.174522 40 H 6.691355 5.107977 4.589195 4.584119 4.741191 41 H 3.752444 3.784672 2.716692 3.877760 3.845610 42 H 5.347043 6.082915 5.428257 6.192956 6.126945 43 H 4.971959 5.045249 4.692828 5.099485 5.394034 44 H 2.759424 1.091468 2.191795 2.838031 4.246198 45 H 3.315813 1.091658 2.183741 2.738307 4.175275 46 H 5.931189 4.199295 2.760615 2.162439 1.092017 47 H 6.775705 4.719238 3.508421 2.175942 1.093369 48 H 5.771113 4.235972 2.811698 2.171092 1.093170 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227187 1.371368 0.000000 19 C 7.729254 6.613711 5.696847 0.000000 20 C 3.589522 2.535924 1.466910 4.230077 0.000000 21 C 4.716879 3.035142 2.501104 3.718737 1.401989 22 C 5.971389 4.412284 3.772098 2.452295 2.423576 23 C 6.315975 5.208479 4.266787 1.430082 2.800000 24 C 5.529584 4.940559 3.758812 2.454033 2.423179 25 C 4.145803 3.758378 2.480816 3.721038 1.401740 26 C 3.851073 6.218884 5.724718 10.231620 6.719525 27 C 4.874044 7.224867 6.535289 10.465088 7.335488 28 C 6.135468 8.525076 7.894766 11.801157 8.721033 29 C 6.577762 8.975319 8.533312 12.848103 9.511995 30 C 5.862360 8.192409 7.935133 12.667288 9.052142 31 C 4.509545 6.819609 6.573212 11.425803 7.716692 32 H 6.665656 7.781792 6.864228 8.549666 6.897322 33 H 5.689905 7.585575 7.137787 11.102951 7.959865 34 H 2.466997 4.186577 3.162141 7.043044 3.747383 35 H 2.120463 4.266019 4.329887 9.786968 5.693172 36 H 3.493586 1.080795 2.212861 6.610000 2.938671 37 H 4.823188 2.750093 2.726436 4.587017 2.160790 38 H 6.864306 5.083105 4.650555 2.668676 3.409648 39 H 6.173601 5.880726 4.631061 2.672189 3.408918 40 H 3.759028 4.020735 2.676421 4.598831 2.149731 41 H 4.895714 7.126652 6.260827 9.699450 6.872861 42 H 7.646573 10.047328 9.614088 13.865506 10.585663 43 H 6.504167 8.748447 8.633605 13.560309 9.826194 44 H 3.391948 5.113056 4.976869 9.815225 6.080100 45 H 2.538734 3.853533 3.472096 8.057358 4.408469 46 H 2.756621 4.808471 4.181802 8.535025 5.064996 47 H 2.706389 4.535966 4.425250 9.435354 5.600299 48 H 3.435111 5.728586 5.403560 10.204631 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.412004 1.402113 0.000000 24 C 2.788956 2.426248 1.401218 0.000000 25 C 2.415484 2.790296 2.412761 1.386603 0.000000 26 C 7.977929 9.013927 8.973916 7.876349 6.673050 27 C 8.649421 9.548692 9.308678 8.100801 7.027416 28 C 10.035832 10.934038 10.670492 9.443037 8.395552 29 C 10.790453 11.789712 11.654038 10.481311 9.350830 30 C 10.267478 11.369045 11.396561 10.316268 9.094210 31 C 8.909410 10.036760 10.125058 9.094597 7.838571 32 H 7.637028 8.049842 7.773250 7.036312 6.568874 33 H 8.969584 9.909242 9.948796 9.045527 8.011805 34 H 5.062188 5.946325 5.793278 4.685741 3.505951 35 H 6.795087 8.062378 8.387303 7.526992 6.153191 36 H 2.940799 4.260731 5.276926 5.282820 4.283866 37 H 1.085926 2.136982 3.392362 3.874558 3.402976 38 H 2.151533 1.085305 2.155649 3.407170 3.875529 39 H 3.874249 3.407496 2.155068 1.085327 2.151493 40 H 3.395978 3.875015 3.398640 2.147583 1.084764 41 H 8.203316 8.986470 8.614525 7.355738 6.385667 42 H 11.869649 12.856777 12.692430 11.500454 10.393000 43 H 10.995037 12.149439 12.260721 11.226384 9.971004 44 H 7.023862 8.177065 8.499507 7.737975 6.511266 45 H 5.324532 6.428396 6.746995 6.049071 4.863805 46 H 6.429680 7.408152 7.271870 6.102487 4.875284 47 H 6.816096 7.963292 8.094863 7.108598 5.797884 48 H 7.826324 8.919498 8.902345 7.776811 6.499738 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409860 1.387968 0.000000 29 C 2.824702 2.430104 1.388417 0.000000 30 C 2.443716 2.789164 2.387855 1.391751 0.000000 31 C 1.396330 2.383414 2.729667 2.396953 1.386209 32 H 5.572285 5.487842 6.307050 7.117157 7.183100 33 H 2.989736 3.377178 3.751495 3.807989 3.457338 34 H 3.193734 3.607830 4.995284 5.875732 5.633198 35 H 2.757468 4.045402 5.007820 5.057086 4.096411 36 H 7.273042 8.300203 9.595760 10.015865 9.188379 37 H 8.273050 9.085747 10.457885 11.097259 10.449571 38 H 9.988268 10.565931 11.951640 12.778008 12.313129 39 H 8.108677 8.148106 9.436377 10.568159 10.545109 40 H 5.864487 6.107378 7.454449 8.457260 8.289417 41 H 2.145076 1.082995 2.151108 3.407639 3.872041 42 H 3.909112 3.405638 2.147502 1.084671 2.166715 43 H 3.411412 3.873644 3.386639 2.167058 1.085048 44 H 2.710944 3.937431 4.861428 4.910356 3.989845 45 H 3.451620 4.469147 5.685184 6.099285 5.399174 46 H 3.328850 3.690156 4.798351 5.504290 5.268881 47 H 4.014817 4.757187 5.694634 6.019551 5.451009 48 H 2.667806 3.212464 3.980408 4.301233 3.905332 31 32 33 34 35 31 C 0.000000 32 H 6.463813 0.000000 33 H 3.023395 4.157365 0.000000 34 H 4.431230 4.799017 4.799616 0.000000 35 H 2.815350 7.094629 4.787841 3.515920 0.000000 36 H 7.817803 8.577796 8.520569 5.223792 5.213532 37 H 9.069165 8.101888 9.160132 5.588715 6.807862 38 H 10.966959 8.792607 10.751623 6.967166 8.936104 39 H 9.400494 7.093915 9.309904 4.981233 8.066530 40 H 7.090707 6.242015 7.424116 2.738442 5.604118 41 H 3.370408 5.086375 3.914308 3.164144 4.529118 42 H 3.392313 7.890495 4.570181 6.930051 6.067746 43 H 2.136299 7.999648 4.033865 6.554361 4.565415 44 H 2.767042 5.160405 2.733468 3.624053 2.602179 45 H 4.082611 4.580732 3.813213 2.537078 3.036561 46 H 4.264196 7.233963 6.100195 2.668754 3.062580 47 H 4.444729 8.478896 6.765445 3.927117 2.525992 48 H 3.092159 7.761669 5.618328 3.761783 2.483259 36 37 38 39 40 36 H 0.000000 37 H 2.329938 0.000000 38 H 4.730878 2.467635 0.000000 39 H 6.296857 4.959791 4.299658 0.000000 40 H 4.747463 4.296789 4.960268 2.483191 0.000000 41 H 8.201881 8.751408 10.024694 7.301012 5.423934 42 H 11.084291 12.181838 13.849189 11.545894 9.480232 43 H 9.695200 11.092974 13.062240 11.507817 9.207168 44 H 6.002648 7.023016 8.978801 8.263691 6.082817 45 H 4.755033 5.407566 7.240100 6.639125 4.574721 46 H 5.824198 6.875149 8.441088 6.322365 3.977305 47 H 5.434919 7.018745 8.906409 7.514023 5.112432 48 H 6.733015 8.117020 9.917721 8.033462 5.644400 41 42 43 44 45 41 H 0.000000 42 H 4.292227 0.000000 43 H 4.956554 2.528095 0.000000 44 H 4.423462 5.905156 4.471834 0.000000 45 H 4.544818 7.154110 6.047105 1.775741 0.000000 46 H 3.528462 6.470997 6.104227 4.764040 4.385179 47 H 4.924526 6.946123 6.032701 4.946621 4.831936 48 H 3.566187 5.208874 4.606930 4.432591 4.734012 46 47 48 46 H 0.000000 47 H 1.777629 0.000000 48 H 1.772256 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342885 0.0740553 0.0660931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2610679831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2067077448 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000461 0.000289 -0.000325 Rot= 1.000000 -0.000011 0.000004 -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(RAPFD) = -1794.24254067 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006192 -0.000007258 -0.000003423 2 9 -0.000005111 -0.000005007 0.000008027 3 9 0.000005527 0.000000005 -0.000002216 4 8 -0.000007436 -0.000004727 0.000030680 5 7 -0.000020210 -0.000002870 -0.000010113 6 7 0.000006352 -0.000001900 -0.000006231 7 7 -0.000004128 0.000002039 0.000003155 8 7 -0.000005222 0.000001842 0.000000467 9 7 -0.000002158 0.000002406 0.000000531 10 6 -0.000002854 -0.000001307 0.000005968 11 6 0.000007920 -0.000003295 0.000003208 12 6 0.000006930 0.000014842 0.000015348 13 6 -0.000002049 -0.000025661 -0.000014938 14 6 -0.000002585 0.000012648 -0.000007293 15 6 -0.000004299 0.000006499 -0.000002650 16 6 0.000012421 0.000001405 0.000002681 17 6 -0.000003528 0.000009750 0.000002311 18 6 -0.000001256 -0.000005987 -0.000006546 19 6 0.000002749 -0.000002686 -0.000000533 20 6 0.000002948 -0.000003611 -0.000000403 21 6 0.000002160 -0.000000407 0.000002335 22 6 -0.000000409 -0.000000489 -0.000000763 23 6 -0.000003364 0.000002262 -0.000001634 24 6 0.000002039 -0.000000085 0.000003460 25 6 -0.000004714 0.000000860 0.000002251 26 6 -0.000000657 0.000012819 0.000003576 27 6 0.000004612 -0.000003216 -0.000000039 28 6 -0.000009778 0.000004673 0.000002423 29 6 0.000006083 0.000000057 -0.000003248 30 6 -0.000002503 0.000000898 0.000000813 31 6 0.000011755 0.000000239 -0.000009424 32 1 0.000004186 0.000002285 0.000002980 33 1 -0.000006130 -0.000000606 -0.000004094 34 1 0.000009667 0.000003997 -0.000017196 35 1 0.000007281 -0.000006078 0.000000505 36 1 0.000002251 -0.000002851 0.000001019 37 1 -0.000002783 0.000000902 -0.000000743 38 1 -0.000000747 -0.000000517 0.000001937 39 1 0.000001441 -0.000000361 -0.000000072 40 1 0.000000525 0.000001564 -0.000004503 41 1 -0.000000510 0.000003203 -0.000002968 42 1 0.000000732 -0.000000977 0.000001967 43 1 -0.000000597 0.000000054 0.000000981 44 1 -0.000003032 0.000000478 -0.000003780 45 1 -0.000003670 -0.000001665 0.000002975 46 1 0.000003202 -0.000002968 -0.000000504 47 1 0.000003459 0.000000083 -0.000000514 48 1 0.000001682 -0.000001282 0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030680 RMS 0.000006236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019716 RMS 0.000003822 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 10 11 12 13 14 15 16 17 18 19 20 DE= -3.65D-08 DEPred=-4.76D-08 R= 7.68D-01 Trust test= 7.68D-01 RLast= 3.31D-03 DXMaxT set to 7.10D-01 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00203 0.00293 0.00369 0.00436 0.00636 Eigenvalues --- 0.00879 0.00954 0.01261 0.01289 0.01625 Eigenvalues --- 0.01678 0.01818 0.01837 0.02017 0.02118 Eigenvalues --- 0.02129 0.02150 0.02155 0.02170 0.02179 Eigenvalues --- 0.02183 0.02198 0.02213 0.02226 0.02242 Eigenvalues --- 0.02262 0.02271 0.02325 0.02349 0.02360 Eigenvalues --- 0.02380 0.02409 0.02499 0.02942 0.03743 Eigenvalues --- 0.04503 0.04788 0.05139 0.05314 0.05445 Eigenvalues --- 0.05599 0.05718 0.05767 0.06329 0.06892 Eigenvalues --- 0.06947 0.08089 0.09045 0.09474 0.12509 Eigenvalues --- 0.15544 0.15852 0.15906 0.15956 0.15991 Eigenvalues --- 0.15995 0.15999 0.16002 0.16003 0.16005 Eigenvalues --- 0.16010 0.16032 0.16063 0.16421 0.17322 Eigenvalues --- 0.17711 0.19584 0.19979 0.22044 0.22097 Eigenvalues --- 0.22399 0.22946 0.23335 0.23400 0.23467 Eigenvalues --- 0.23895 0.24339 0.24642 0.24681 0.24962 Eigenvalues --- 0.24983 0.25004 0.25414 0.25695 0.25853 Eigenvalues --- 0.27433 0.27946 0.29254 0.29776 0.30818 Eigenvalues --- 0.31638 0.32159 0.34607 0.34917 0.35791 Eigenvalues --- 0.36935 0.38929 0.39047 0.42027 0.42568 Eigenvalues --- 0.42756 0.44767 0.44925 0.45785 0.45825 Eigenvalues --- 0.46459 0.46688 0.46803 0.47304 0.47338 Eigenvalues --- 0.47660 0.48362 0.48515 0.49287 0.49736 Eigenvalues --- 0.49871 0.50502 0.50750 0.51611 0.52273 Eigenvalues --- 0.52718 0.54394 0.54887 0.58570 0.59490 Eigenvalues --- 0.61296 0.61925 0.61992 0.63060 0.63723 Eigenvalues --- 0.64992 0.66271 0.67748 0.68700 0.75039 Eigenvalues --- 0.78758 1.20466 1.38355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.67758354D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81116 0.30807 -0.00338 -0.14006 -0.03822 RFO-DIIS coefs: 0.05891 0.00463 0.00675 -0.00576 -0.00211 Iteration 1 RMS(Cart)= 0.00032179 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 -0.00003 0.00003 0.00000 3.28632 R2 3.24381 0.00000 0.00001 -0.00000 0.00000 3.24382 R3 2.56613 0.00001 -0.00001 0.00002 0.00001 2.56615 R4 2.53478 0.00001 -0.00000 0.00001 0.00001 2.53479 R5 2.64698 0.00000 0.00001 -0.00002 -0.00001 2.64697 R6 1.84228 -0.00002 0.00001 -0.00002 -0.00002 1.84226 R7 2.54864 0.00001 -0.00000 0.00001 0.00001 2.54865 R8 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71778 -0.00001 -0.00000 -0.00002 -0.00002 2.71775 R10 2.49636 -0.00000 0.00000 -0.00001 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00001 2.56603 R12 2.49024 0.00000 0.00000 -0.00000 -0.00000 2.49024 R13 2.46125 -0.00001 0.00001 -0.00002 -0.00000 2.46124 R14 2.59959 -0.00000 -0.00000 -0.00001 -0.00001 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04301 0.00001 0.00000 0.00000 0.00000 2.04302 R17 2.04271 0.00001 0.00000 0.00000 0.00000 2.04271 R18 2.93828 0.00001 -0.00002 0.00006 0.00004 2.93831 R19 2.06258 0.00000 0.00001 -0.00000 0.00000 2.06258 R20 2.06293 0.00000 0.00001 -0.00000 0.00000 2.06294 R21 2.95487 -0.00001 0.00004 -0.00007 -0.00003 2.95484 R22 2.87259 0.00000 0.00003 -0.00002 0.00001 2.87260 R23 2.89668 -0.00000 -0.00000 -0.00001 -0.00001 2.89667 R24 2.83740 0.00000 -0.00001 0.00001 0.00000 2.83740 R25 2.06717 -0.00001 0.00001 -0.00003 -0.00002 2.06716 R26 2.06361 0.00000 0.00000 0.00000 0.00001 2.06362 R27 2.06617 -0.00000 0.00001 -0.00002 -0.00000 2.06616 R28 2.06579 -0.00000 0.00001 -0.00002 -0.00001 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59152 R30 2.04241 0.00000 0.00001 -0.00001 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70246 0.00000 -0.00000 0.00001 0.00000 2.70247 R33 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00001 2.64890 R35 2.61865 -0.00000 0.00001 -0.00000 0.00000 2.61866 R36 2.05210 0.00000 0.00000 -0.00000 0.00000 2.05210 R37 2.64961 0.00000 -0.00000 0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00001 -0.00000 0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00001 -0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05097 0.00000 0.00001 -0.00001 -0.00000 2.05097 R42 2.04991 0.00000 0.00001 -0.00000 0.00000 2.04991 R43 2.63509 0.00000 0.00001 -0.00000 0.00000 2.63510 R44 2.63868 -0.00001 0.00001 -0.00001 -0.00001 2.63867 R45 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62288 R46 2.04656 -0.00000 0.00001 -0.00001 -0.00001 2.04656 R47 2.62373 -0.00000 0.00000 -0.00001 -0.00000 2.62372 R48 2.63003 0.00000 -0.00001 0.00001 0.00000 2.63003 R49 2.04973 -0.00000 0.00001 -0.00001 -0.00000 2.04973 R50 2.61956 -0.00000 0.00001 -0.00001 -0.00000 2.61955 R51 2.05044 0.00000 0.00001 -0.00001 -0.00000 2.05044 A1 1.56260 -0.00000 0.00001 -0.00001 0.00000 1.56260 A2 1.86035 0.00001 0.00007 -0.00003 0.00004 1.86039 A3 1.91553 -0.00000 -0.00001 -0.00000 -0.00001 1.91552 A4 2.10058 0.00000 0.00001 -0.00002 -0.00001 2.10057 A5 2.26116 0.00000 -0.00003 0.00003 0.00001 2.26117 A6 1.78254 0.00000 0.00002 -0.00000 0.00002 1.78255 A7 1.78327 0.00000 0.00001 -0.00000 0.00001 1.78328 A8 1.96360 0.00000 0.00000 -0.00001 -0.00001 1.96359 A9 2.01516 -0.00000 -0.00002 0.00000 -0.00001 2.01515 A10 2.11979 0.00000 0.00001 0.00001 0.00002 2.11981 A11 2.14821 0.00000 0.00001 -0.00001 -0.00000 2.14820 A12 1.92816 0.00000 -0.00000 0.00000 0.00000 1.92817 A13 2.14366 -0.00000 0.00000 -0.00002 -0.00002 2.14364 A14 2.21136 0.00000 -0.00000 0.00002 0.00002 2.21137 A15 1.94115 -0.00002 -0.00002 -0.00003 -0.00005 1.94109 A16 1.91279 0.00000 -0.00000 0.00000 0.00000 1.91279 A17 1.85831 0.00001 0.00000 0.00004 0.00004 1.85835 A18 1.93060 0.00000 -0.00001 -0.00001 -0.00001 1.93058 A19 1.91933 0.00000 0.00004 -0.00001 0.00003 1.91936 A20 1.89992 -0.00000 -0.00001 0.00001 -0.00000 1.89992 A21 1.92149 -0.00000 -0.00000 -0.00002 -0.00002 1.92147 A22 1.92887 0.00000 -0.00002 0.00006 0.00004 1.92890 A23 1.86857 0.00001 0.00004 0.00001 0.00005 1.86861 A24 1.91484 -0.00000 -0.00001 -0.00001 -0.00001 1.91483 A25 1.89909 -0.00001 -0.00002 -0.00006 -0.00007 1.89901 A26 1.93034 -0.00000 0.00001 0.00002 0.00002 1.93036 A27 1.93620 0.00000 0.00000 0.00000 0.00001 1.93621 A28 1.91504 -0.00000 -0.00002 -0.00000 -0.00002 1.91502 A29 1.89020 0.00000 0.00001 -0.00001 0.00000 1.89020 A30 1.91547 0.00000 -0.00000 0.00003 0.00003 1.91550 A31 1.91166 -0.00000 -0.00001 -0.00000 -0.00001 1.91165 A32 1.89463 -0.00000 0.00001 -0.00002 -0.00001 1.89462 A33 1.91636 0.00000 -0.00001 0.00003 0.00002 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 0.00000 1.93361 A35 1.92709 -0.00000 -0.00000 -0.00001 -0.00001 1.92708 A36 1.90000 -0.00000 0.00000 -0.00001 -0.00001 1.89999 A37 1.89183 -0.00000 0.00001 -0.00001 -0.00001 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00001 1.89416 A39 1.98108 0.00000 -0.00000 0.00001 0.00000 1.98109 A40 2.14707 -0.00000 0.00002 -0.00003 -0.00001 2.14706 A41 2.15503 0.00000 -0.00002 0.00002 0.00000 2.15504 A42 1.92695 -0.00000 -0.00001 0.00000 -0.00001 1.92694 A43 2.11193 0.00000 -0.00000 0.00003 0.00003 2.11196 A44 2.24389 -0.00000 0.00001 -0.00003 -0.00002 2.24387 A45 1.99044 0.00000 0.00000 0.00001 0.00001 1.99046 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20947 0.00000 -0.00000 -0.00000 -0.00001 2.20946 A48 2.11744 0.00000 0.00001 -0.00001 0.00000 2.11744 A49 2.08921 -0.00000 -0.00001 -0.00000 -0.00001 2.08920 A50 2.07653 0.00000 0.00000 0.00001 0.00001 2.07654 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09506 -0.00000 0.00000 -0.00001 -0.00001 2.09505 A53 2.08003 0.00000 -0.00000 0.00002 0.00001 2.08004 A54 2.09102 -0.00000 -0.00000 -0.00000 -0.00001 2.09102 A55 2.10480 0.00000 0.00000 0.00000 0.00000 2.10480 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08732 A57 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A58 2.09724 -0.00000 -0.00000 -0.00001 -0.00001 2.09724 A59 2.09224 0.00000 0.00000 0.00001 0.00001 2.09225 A60 2.09214 -0.00000 0.00000 -0.00001 -0.00000 2.09214 A61 2.08765 0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10340 0.00000 -0.00000 0.00000 0.00000 2.10340 A63 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07897 -0.00000 -0.00000 -0.00000 -0.00000 2.07897 A65 2.09770 0.00000 0.00000 0.00000 0.00001 2.09771 A66 2.09781 0.00002 0.00000 0.00003 0.00004 2.09784 A67 2.13709 -0.00002 0.00001 -0.00004 -0.00003 2.13706 A68 2.04739 -0.00000 -0.00001 0.00000 -0.00001 2.04739 A69 2.09472 -0.00000 0.00001 -0.00002 -0.00001 2.09471 A70 2.08443 0.00000 -0.00000 0.00002 0.00002 2.08445 A71 2.10393 -0.00000 -0.00000 -0.00001 -0.00001 2.10393 A72 2.07439 -0.00000 -0.00000 -0.00001 -0.00001 2.07438 A73 2.07678 -0.00000 -0.00000 -0.00001 -0.00001 2.07678 A74 2.13201 0.00000 0.00000 0.00001 0.00002 2.13203 A75 2.06619 -0.00000 -0.00000 -0.00000 -0.00001 2.06618 A76 2.09500 0.00000 0.00001 -0.00001 0.00000 2.09500 A77 2.12199 0.00000 -0.00001 0.00001 0.00000 2.12200 A78 2.08175 -0.00000 0.00000 -0.00001 -0.00001 2.08173 A79 2.12204 0.00000 -0.00000 0.00002 0.00002 2.12206 A80 2.07940 0.00000 0.00000 -0.00001 -0.00001 2.07939 A81 2.08531 -0.00001 0.00000 -0.00003 -0.00003 2.08528 A82 2.05352 0.00001 -0.00001 0.00002 0.00001 2.05353 A83 2.14430 0.00001 0.00000 0.00001 0.00002 2.14432 A84 3.14468 -0.00000 -0.00004 0.00003 -0.00000 3.14468 A85 3.14218 0.00000 -0.00011 0.00008 -0.00003 3.14216 D1 -0.00087 0.00000 0.00002 0.00007 0.00009 -0.00077 D2 -3.14087 0.00000 0.00004 0.00013 0.00017 -3.14070 D3 0.00850 -0.00000 -0.00005 -0.00007 -0.00012 0.00838 D4 -3.10468 -0.00000 -0.00002 0.00002 0.00000 -3.10468 D5 1.18934 0.00000 0.00003 -0.00005 -0.00001 1.18932 D6 -0.92875 0.00000 0.00005 -0.00006 -0.00001 -0.92876 D7 -3.03218 -0.00000 0.00003 -0.00012 -0.00009 -3.03227 D8 0.01230 0.00000 0.00009 0.00000 0.00009 0.01239 D9 3.04798 0.00000 -0.00011 0.00006 -0.00005 3.04794 D10 -0.01512 -0.00000 -0.00007 -0.00003 -0.00010 -0.01522 D11 3.12944 -0.00000 -0.00001 -0.00005 -0.00006 3.12938 D12 -3.03813 -0.00000 0.00015 -0.00009 0.00006 -3.03807 D13 0.10644 -0.00000 0.00021 -0.00011 0.00010 0.10653 D14 -1.58749 -0.00000 0.00013 0.00001 0.00014 -1.58735 D15 2.55550 0.00000 0.00015 0.00004 0.00019 2.55569 D16 0.50328 0.00000 0.00016 0.00000 0.00016 0.50345 D17 1.42471 -0.00000 -0.00011 0.00008 -0.00003 1.42468 D18 -0.71549 0.00000 -0.00009 0.00011 0.00002 -0.71547 D19 -2.76771 -0.00000 -0.00008 0.00007 -0.00000 -2.76771 D20 -0.00604 -0.00000 -0.00008 0.00002 -0.00005 -0.00609 D21 3.12779 -0.00000 -0.00003 -0.00001 -0.00004 3.12775 D22 -0.00259 -0.00000 0.00004 -0.00004 -0.00000 -0.00260 D23 -3.13628 -0.00000 -0.00001 -0.00001 -0.00002 -3.13630 D24 0.01044 0.00000 0.00002 0.00004 0.00006 0.01050 D25 -3.13426 0.00000 -0.00004 0.00006 0.00002 -3.13424 D26 -0.00710 -0.00000 0.00001 -0.00005 -0.00004 -0.00715 D27 3.13289 -0.00000 -0.00001 -0.00011 -0.00012 3.13277 D28 0.01404 -0.00000 -0.00005 -0.00000 -0.00005 0.01399 D29 -3.14045 0.00000 0.00001 -0.00001 -0.00000 -3.14045 D30 0.88105 0.00000 0.00008 0.00000 0.00008 0.88113 D31 3.00748 0.00000 0.00005 0.00005 0.00011 3.00759 D32 -1.16171 0.00000 0.00005 0.00003 0.00008 -1.16162 D33 3.01095 -0.00000 0.00006 -0.00002 0.00004 3.01099 D34 -1.14580 0.00000 0.00004 0.00003 0.00006 -1.14574 D35 0.96819 -0.00000 0.00003 0.00001 0.00004 0.96823 D36 -1.17308 0.00000 0.00007 -0.00002 0.00005 -1.17304 D37 0.95335 0.00000 0.00004 0.00003 0.00007 0.95342 D38 3.06734 -0.00000 0.00003 0.00001 0.00005 3.06739 D39 -1.02062 -0.00000 0.00009 -0.00004 0.00005 -1.02057 D40 1.09877 -0.00000 0.00008 0.00000 0.00008 1.09885 D41 -3.11910 -0.00000 0.00009 -0.00003 0.00006 -3.11904 D42 3.14055 -0.00000 0.00011 -0.00004 0.00007 3.14062 D43 -1.02325 0.00000 0.00010 -0.00000 0.00009 -1.02315 D44 1.04207 -0.00000 0.00011 -0.00003 0.00007 1.04215 D45 1.04549 0.00001 0.00013 0.00002 0.00015 1.04565 D46 -3.11830 0.00001 0.00012 0.00006 0.00018 -3.11812 D47 -1.05298 0.00001 0.00013 0.00003 0.00016 -1.05282 D48 -0.04905 0.00000 -0.00005 0.00004 -0.00001 -0.04907 D49 3.13926 0.00000 -0.00002 0.00001 -0.00001 3.13925 D50 2.02716 0.00000 -0.00004 -0.00002 -0.00005 2.02711 D51 -1.06772 -0.00000 -0.00001 -0.00004 -0.00005 -1.06777 D52 -2.15155 -0.00000 -0.00005 -0.00005 -0.00010 -2.15165 D53 1.03676 -0.00001 -0.00002 -0.00007 -0.00010 1.03666 D54 0.99804 0.00000 0.00004 0.00001 0.00005 0.99809 D55 3.09728 -0.00000 0.00004 0.00001 0.00005 3.09733 D56 -1.08695 0.00000 0.00004 0.00001 0.00005 -1.08690 D57 -1.12110 0.00000 0.00006 -0.00001 0.00006 -1.12105 D58 0.97814 -0.00000 0.00006 -0.00001 0.00005 0.97820 D59 3.07709 0.00000 0.00007 -0.00001 0.00006 3.07715 D60 3.08371 0.00000 0.00006 -0.00000 0.00005 3.08376 D61 -1.10023 -0.00000 0.00005 -0.00000 0.00005 -1.10018 D62 0.99872 0.00000 0.00006 -0.00000 0.00006 0.99877 D63 2.33934 -0.00000 -0.00010 -0.00004 -0.00014 2.33920 D64 -0.80050 -0.00000 -0.00008 0.00002 -0.00006 -0.80056 D65 -1.81205 0.00000 -0.00011 -0.00002 -0.00013 -1.81218 D66 1.33130 0.00000 -0.00009 0.00004 -0.00005 1.33125 D67 0.27677 0.00000 -0.00011 -0.00002 -0.00013 0.27664 D68 -2.86307 0.00000 -0.00009 0.00004 -0.00005 -2.86312 D69 -0.01439 0.00000 0.00006 0.00006 0.00012 -0.01426 D70 3.14121 0.00000 -0.00000 0.00007 0.00007 3.14128 D71 3.09606 0.00000 0.00003 -0.00004 -0.00001 3.09605 D72 -0.03153 -0.00000 -0.00003 -0.00003 -0.00007 -0.03160 D73 2.84923 -0.00000 -0.00015 -0.00009 -0.00024 2.84899 D74 -0.29183 -0.00000 -0.00012 -0.00010 -0.00022 -0.29205 D75 -0.30703 -0.00000 -0.00008 -0.00010 -0.00018 -0.30721 D76 2.83509 -0.00000 -0.00005 -0.00011 -0.00016 2.83493 D77 3.12864 0.00000 0.00002 -0.00001 0.00001 3.12865 D78 -0.03682 -0.00000 0.00001 -0.00001 0.00000 -0.03682 D79 -0.01348 -0.00000 -0.00001 0.00000 -0.00001 -0.01349 D80 3.10425 -0.00000 -0.00002 0.00000 -0.00002 3.10423 D81 -3.13202 -0.00000 -0.00002 0.00001 -0.00001 -3.13203 D82 0.00309 0.00000 -0.00001 0.00002 0.00000 0.00309 D83 0.01009 0.00000 0.00001 -0.00000 0.00001 0.01010 D84 -3.13798 0.00000 0.00001 0.00001 0.00002 -3.13796 D85 0.00698 0.00000 0.00001 -0.00000 0.00000 0.00699 D86 3.13736 0.00000 -0.00000 0.00000 -0.00000 3.13736 D87 -3.11094 0.00000 0.00002 -0.00000 0.00001 -3.11093 D88 0.01943 0.00000 0.00001 0.00000 0.00001 0.01944 D89 3.14120 -0.00000 -0.00002 0.00001 -0.00002 3.14118 D90 0.00304 0.00000 -0.00001 0.00001 0.00000 0.00304 D91 0.01070 0.00000 -0.00001 0.00000 -0.00001 0.01069 D92 -3.12745 0.00000 0.00000 0.00001 0.00001 -3.12745 D93 3.13866 0.00000 0.00003 -0.00001 0.00002 3.13867 D94 -0.00084 0.00000 0.00001 0.00001 0.00002 -0.00082 D95 -0.00638 -0.00000 0.00001 -0.00001 -0.00000 -0.00638 D96 3.13731 -0.00000 -0.00000 0.00001 0.00001 3.13731 D97 -0.00026 -0.00000 -0.00001 0.00001 -0.00000 -0.00027 D98 -3.13531 -0.00000 -0.00001 -0.00000 -0.00001 -3.13532 D99 3.13922 -0.00000 -0.00000 -0.00001 -0.00001 3.13921 D100 0.00417 -0.00000 -0.00000 -0.00002 -0.00002 0.00415 D101 -3.09799 0.00000 -0.00002 0.00004 0.00001 -3.09797 D102 0.02884 -0.00000 0.00003 -0.00002 0.00001 0.02885 D103 -0.00076 0.00000 -0.00005 0.00006 0.00001 -0.00075 D104 3.12606 0.00000 0.00000 0.00001 0.00001 3.12607 D105 -0.03495 -0.00000 0.00006 -0.00010 -0.00004 -0.03499 D106 3.09510 0.00000 0.00001 -0.00001 0.00000 3.09510 D107 -3.13110 -0.00000 0.00009 -0.00012 -0.00004 -3.13114 D108 -0.00105 -0.00000 0.00003 -0.00003 0.00000 -0.00105 D109 3.14143 -0.00000 0.00001 -0.00002 -0.00001 3.14142 D110 0.00224 0.00000 0.00002 -0.00003 -0.00001 0.00223 D111 0.01477 0.00000 -0.00004 0.00003 -0.00001 0.01477 D112 -3.12442 0.00000 -0.00003 0.00002 -0.00001 -3.12443 D113 -3.14103 -0.00000 0.00003 -0.00003 -0.00000 -3.14103 D114 -0.00149 0.00000 0.00001 0.00002 0.00003 -0.00146 D115 -0.00185 -0.00000 0.00002 -0.00002 0.00000 -0.00184 D116 3.13769 0.00000 0.00000 0.00003 0.00003 3.13773 D117 0.00003 0.00000 -0.00003 0.00004 0.00001 0.00004 D118 3.14153 0.00000 -0.00003 0.00004 0.00001 3.14154 D119 -3.13948 -0.00000 -0.00001 -0.00001 -0.00002 -3.13950 D120 0.00202 0.00000 -0.00001 -0.00001 -0.00002 0.00200 D121 3.13168 0.00000 -0.00005 0.00007 0.00003 3.13171 D122 0.00143 0.00000 0.00001 -0.00002 -0.00001 0.00142 D123 -0.00983 0.00000 -0.00005 0.00007 0.00002 -0.00980 D124 -3.14008 -0.00000 0.00000 -0.00002 -0.00001 -3.14009 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001481 0.000006 NO RMS Displacement 0.000322 0.000004 NO Predicted change in Energy=-1.196376D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998106 7.959811 6.679525 2 9 0 -2.064916 10.775526 2.823032 3 9 0 2.419865 9.554873 0.018218 4 8 0 1.044799 8.400374 4.454233 5 7 0 1.092576 11.115030 5.123440 6 7 0 2.056257 10.808825 6.015917 7 7 0 2.800777 12.353263 4.535536 8 7 0 -0.522687 7.364175 6.467341 9 7 0 3.819716 4.317340 11.938715 10 6 0 3.054266 11.579621 5.622311 11 6 0 1.557673 12.026112 4.245370 12 6 0 -0.153917 10.397675 5.124999 13 6 0 -0.095363 9.165746 4.178111 14 6 0 -1.388876 8.304687 4.352342 15 6 0 -1.361026 7.081373 3.429110 16 6 0 -1.512584 7.859462 5.780956 17 6 0 -2.201532 7.289037 8.044108 18 6 0 -0.883929 7.042039 7.755019 19 6 0 3.025042 4.784948 11.230571 20 6 0 0.118519 6.472743 8.662120 21 6 0 -0.083191 6.450047 10.049338 22 6 0 0.864664 5.895636 10.894592 23 6 0 2.044417 5.357459 10.361236 24 6 0 2.261240 5.385888 8.977189 25 6 0 1.304806 5.939331 8.139569 26 6 0 0.032343 9.655157 2.744612 27 6 0 1.175199 9.360381 2.002028 28 6 0 1.310811 9.852706 0.711415 29 6 0 0.337930 10.644833 0.116660 30 6 0 -0.807370 10.946600 0.847550 31 6 0 -0.939764 10.451147 2.135405 32 1 0 4.000525 11.588300 6.145127 33 1 0 0.961217 12.412607 3.430919 34 1 0 0.909574 8.007634 5.336202 35 1 0 -2.252792 8.928943 4.106259 36 1 0 -2.738919 7.090514 8.960583 37 1 0 -0.980000 6.889775 10.475496 38 1 0 0.707380 5.883095 11.968367 39 1 0 3.177756 4.971689 8.569299 40 1 0 1.464717 5.958803 7.066831 41 1 0 1.957722 8.757760 2.446302 42 1 0 0.481154 11.014178 -0.893082 43 1 0 -1.600209 11.560973 0.433689 44 1 0 -0.963071 11.069185 4.832333 45 1 0 -0.321431 10.070284 6.152850 46 1 0 -0.468405 6.485649 3.631217 47 1 0 -2.245202 6.457368 3.585003 48 1 0 -1.337016 7.394403 2.381996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865350 0.000000 3 F 8.733364 5.428650 0.000000 4 O 4.635850 4.239398 4.785594 0.000000 5 N 5.395413 3.921338 5.500825 2.796332 0.000000 6 N 5.839850 5.213414 6.138160 3.043442 1.348688 7 N 7.584600 5.394154 5.327499 4.326130 2.190161 8 N 2.554899 5.224632 7.419499 2.753784 4.299309 9 N 9.349298 12.626668 13.095403 8.965980 10.004692 10 C 7.131054 5.889699 5.992323 3.938270 2.076764 11 C 6.573814 4.087806 4.971842 3.667784 1.348107 12 C 4.055755 3.015583 5.780474 2.424058 1.438174 13 C 4.017122 2.882146 4.876731 1.400717 2.470739 14 C 2.850323 2.983432 5.903737 2.437686 3.827561 15 C 3.743913 3.809141 5.661053 2.928931 5.016104 16 C 1.739043 4.190205 7.179675 2.931380 4.221126 17 C 1.716554 6.279642 9.534477 4.965978 5.832638 18 C 2.543372 6.297472 8.779948 4.057124 5.236510 19 C 8.189634 11.510058 12.199807 7.931672 9.005633 20 C 3.981885 7.574713 9.461119 4.720177 5.917928 21 C 4.704440 8.651965 10.794842 6.031694 6.885417 22 C 6.078536 9.876530 11.580336 6.912625 7.784614 23 C 6.764191 10.152172 11.168584 6.719468 7.841565 24 C 6.290077 9.254052 9.882750 5.569918 7.002873 25 C 4.972839 7.937845 8.959455 4.439148 5.994158 26 C 5.247986 2.379048 3.625403 2.349969 2.985656 27 C 6.423165 3.629743 2.350005 2.636651 3.581735 28 C 7.600537 4.087304 1.341353 4.023521 4.594241 29 C 7.836433 3.621491 2.352055 4.934755 5.085117 30 C 6.908847 2.348024 3.611059 4.787689 4.682029 31 C 5.576070 1.357947 4.070983 3.677108 3.674166 32 H 7.901415 6.963224 6.646226 4.664580 3.118333 33 H 6.786536 3.493858 4.684104 4.141518 2.136723 34 H 4.132405 4.777535 5.740721 0.974884 3.120043 35 H 2.848931 2.256511 6.239999 3.357764 4.123726 36 H 2.454807 7.190488 10.613765 6.028220 6.752832 37 H 4.430252 8.650798 11.314437 6.529726 7.126911 38 H 6.783452 10.735858 12.618265 7.931756 8.624068 39 H 7.116276 9.705138 9.731441 5.765340 7.345921 40 H 4.906204 7.325911 7.970381 3.600454 5.522856 41 H 6.566364 4.516074 2.597029 2.234489 3.670458 42 H 8.875741 4.510979 2.592034 5.978582 6.048350 43 H 7.343906 2.557702 4.511989 5.757624 5.426206 44 H 4.149903 2.310322 6.075615 3.361109 2.076662 45 H 3.449069 3.824238 6.738995 2.745994 2.037300 46 H 4.226668 4.648124 5.551216 2.575522 5.108283 47 H 3.521401 4.388575 6.639227 3.918538 5.933073 48 H 4.641946 3.486595 4.936521 3.313486 5.221254 6 7 8 9 10 6 N 0.000000 7 N 2.265199 0.000000 8 N 4.326702 6.298276 0.000000 9 N 8.962628 10.973666 7.620734 0.000000 10 C 1.321013 1.357887 5.592732 9.655237 0.000000 11 C 2.205722 1.317776 5.567649 11.123379 2.082093 12 C 2.418191 3.591936 3.337664 9.959265 3.454961 13 C 3.272111 4.321533 2.944290 9.952983 4.222875 14 C 4.572432 5.829041 2.471451 10.029029 5.663879 15 C 5.680079 6.807173 3.164433 10.338924 6.673767 16 C 4.635793 6.352196 1.302433 8.882457 5.892442 17 C 5.884831 7.935966 2.304422 7.762369 7.204001 18 C 5.085061 7.221581 1.375639 6.859415 6.375538 19 C 8.026099 10.107086 6.475118 1.162596 8.810279 20 C 5.436803 7.668358 2.454150 5.392652 6.628669 21 C 6.312263 8.577134 3.722833 4.832273 7.466909 22 C 7.025723 9.267527 4.866405 3.509065 8.055991 23 C 6.971322 9.135213 5.077337 2.592677 7.886222 24 C 6.182184 8.280319 4.238302 3.513015 7.088471 25 C 5.365310 7.507696 2.857666 4.836231 6.419507 26 C 4.016044 4.260447 4.406288 11.285744 4.595294 27 C 4.357242 4.244821 5.177516 11.452662 4.643529 28 C 5.441287 4.805902 6.533390 12.766642 5.489879 29 C 6.146607 5.339552 7.199620 13.853555 6.210033 30 C 5.910276 5.347772 6.670597 13.724830 6.173434 31 C 4.915531 4.834286 5.335637 12.505244 5.420723 32 H 2.098680 2.148335 6.197298 9.298668 1.081119 33 H 3.233178 2.146551 6.075237 12.086643 3.142756 34 H 3.102187 4.806475 1.935171 8.104343 4.176201 35 H 5.074313 6.119543 3.319107 10.931130 6.122857 36 H 6.744672 8.829824 3.347063 7.718514 8.053393 37 H 6.668257 8.912188 4.061957 5.638767 7.862783 38 H 7.843082 10.074341 5.828203 3.484121 8.844812 39 H 6.469132 8.420272 4.882160 3.491884 7.236349 40 H 4.997705 7.005828 2.506837 5.654704 6.017217 41 H 4.118097 4.243027 4.925775 10.643789 4.387748 42 H 7.089244 6.053403 8.276838 14.854247 7.027871 43 H 6.715411 6.068077 7.428266 14.635964 6.970386 44 H 3.253459 3.987919 4.073609 10.907022 4.125967 45 H 2.493510 4.192359 2.731747 9.149956 3.735625 46 H 5.545319 6.777480 2.969571 9.597086 6.505553 47 H 6.583849 7.818375 3.478107 10.542649 7.646729 48 H 6.031415 6.808037 4.165824 11.286765 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520931 0.000000 13 C 3.304353 1.554888 0.000000 14 C 4.747905 2.550044 1.563635 0.000000 15 C 5.799614 3.915484 2.550983 1.532850 0.000000 16 C 5.398655 2.952758 2.506792 1.501488 2.481849 17 C 7.141562 4.730492 4.785804 3.914217 4.695507 18 C 6.566585 4.325531 4.233940 3.664350 4.352317 19 C 10.167629 8.881808 8.869359 8.898386 9.239803 20 C 7.240080 5.290609 5.234917 4.919598 5.472100 21 C 8.214072 6.311726 6.468886 6.131905 6.771917 22 C 9.070565 7.388780 7.531693 7.326869 7.879917 23 C 9.061549 7.593065 7.570519 7.521999 7.913488 24 C 8.183990 6.766858 6.547676 6.575100 6.839347 25 C 7.230327 5.576050 5.297488 5.214779 5.531668 26 C 3.193796 2.500453 1.520115 2.535435 3.005724 27 C 3.504995 3.549011 2.527360 3.634962 3.696333 28 C 4.156137 4.682109 3.803580 4.789679 4.712204 29 C 4.521278 5.038498 4.344056 5.138010 5.153351 30 C 4.278312 4.361753 3.843309 4.427349 4.680915 31 C 3.629002 3.091615 2.556934 3.118301 3.634076 32 H 3.125425 4.440455 5.149197 6.560628 7.512348 33 H 1.080957 2.858912 3.495249 4.821511 5.815056 34 H 4.214038 2.624484 1.921536 2.517756 3.106539 35 H 4.912377 2.756861 2.171574 1.093893 2.160391 36 H 8.065609 5.686058 5.845256 4.953051 5.700514 37 H 8.463818 6.451015 6.754235 6.297791 7.059281 38 H 9.904763 8.243479 8.491660 8.262096 8.867530 39 H 8.431246 7.239100 6.898258 7.053065 7.174458 40 H 6.691900 5.108256 4.589449 4.584170 4.741097 41 H 3.752174 3.784674 2.716758 3.877884 3.845813 42 H 5.346643 6.082819 5.428265 6.192966 6.127147 43 H 4.971668 5.045138 4.692799 5.099403 5.394124 44 H 2.759417 1.091471 2.191803 2.837983 4.246180 45 H 3.315836 1.091660 2.183779 2.738357 4.175297 46 H 5.931181 4.199313 2.760647 2.162449 1.092019 47 H 6.775607 4.719224 3.508403 2.175934 1.093367 48 H 5.770972 4.235969 2.811652 2.171076 1.093166 16 17 18 19 20 16 C 0.000000 17 C 2.433494 0.000000 18 C 2.227176 1.371371 0.000000 19 C 7.729230 6.613705 5.696840 0.000000 20 C 3.589512 2.535924 1.466913 4.230068 0.000000 21 C 4.716853 3.035164 2.501107 3.718734 1.401990 22 C 5.971365 4.412299 3.772100 2.452294 2.423575 23 C 6.315951 5.208470 4.266777 1.430084 2.799989 24 C 5.529577 4.940542 3.758806 2.454029 2.423175 25 C 4.145799 3.758354 2.480807 3.721036 1.401737 26 C 3.851065 6.218793 5.724694 10.231652 6.719530 27 C 4.874139 7.224923 6.535413 10.465301 7.335656 28 C 6.135538 8.525101 7.894878 11.801416 8.721206 29 C 6.577761 8.975226 8.533323 12.848263 9.512065 30 C 5.862273 8.192186 7.935023 12.667300 9.052081 31 C 4.509434 6.819367 6.573066 11.425741 7.716584 32 H 6.665675 7.781729 6.864266 8.549791 6.897402 33 H 5.689771 7.585213 7.137605 11.102934 7.959748 34 H 2.467106 4.186660 3.162231 7.043046 3.747451 35 H 2.120449 4.265979 4.329855 9.786933 5.693145 36 H 3.493595 1.080797 2.212854 6.609973 2.938652 37 H 4.823137 2.750127 2.726428 4.587025 2.160785 38 H 6.864278 5.083134 4.650561 2.668675 3.409649 39 H 6.173603 5.880703 4.631056 2.672184 3.408916 40 H 3.759030 4.020694 2.676405 4.598835 2.149729 41 H 4.895905 7.126849 6.261083 9.699783 6.873163 42 H 7.646568 10.047231 9.614104 13.865700 10.585746 43 H 6.504009 8.748115 8.633406 13.560241 9.826047 44 H 3.391780 5.112612 4.976572 9.814996 6.079834 45 H 2.538678 3.853177 3.471833 8.057104 4.408208 46 H 2.756637 4.808614 4.181862 8.535031 5.065040 47 H 2.706438 4.536210 4.425374 9.435422 5.600405 48 H 3.435118 5.728700 5.403593 10.204611 6.512142 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402112 0.000000 24 C 2.788960 2.426253 1.401217 0.000000 25 C 2.415489 2.790302 2.412759 1.386605 0.000000 26 C 7.977788 9.013819 8.973941 7.876526 6.673237 27 C 8.649438 9.548747 9.308882 8.101169 7.027787 28 C 10.035843 10.934100 10.670730 9.443453 8.395952 29 C 10.790351 11.789663 11.654174 10.481632 9.351132 30 C 10.267245 11.368860 11.396553 10.316439 9.094370 31 C 8.909144 10.036533 10.124984 9.094684 7.838658 32 H 7.636835 8.049687 7.773372 7.036733 6.569288 33 H 8.969190 9.908917 9.948755 9.045770 8.012037 34 H 5.062145 5.946280 5.793295 4.685866 3.506131 35 H 6.795019 8.062316 8.387266 7.526997 6.153200 36 H 2.940829 4.260744 5.276895 5.282767 4.283807 37 H 1.085927 2.136993 3.392365 3.874563 3.402975 38 H 2.151536 1.085305 2.155651 3.407175 3.875535 39 H 3.874253 3.407500 2.155067 1.085327 2.151497 40 H 3.395982 3.875024 3.398643 2.147591 1.084766 41 H 8.203476 8.986664 8.614856 7.356230 6.386167 42 H 11.869555 12.856742 12.692594 11.500809 10.393327 43 H 10.994709 12.149162 12.260631 11.226480 9.971086 44 H 7.023372 8.176625 8.499268 7.737950 6.511257 45 H 5.324049 6.427957 6.746738 6.049021 4.863792 46 H 6.429769 7.408225 7.271880 6.102446 4.875242 47 H 6.816302 7.963473 8.094935 7.108569 5.797844 48 H 7.826367 8.919528 8.902331 7.776770 6.499700 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409854 1.387969 0.000000 29 C 2.824708 2.430114 1.388415 0.000000 30 C 2.443724 2.789174 2.387850 1.391753 0.000000 31 C 1.396325 2.383407 2.729646 2.396945 1.386208 32 H 5.571985 5.487381 6.306511 7.116681 7.182754 33 H 2.989541 3.376922 3.751135 3.807601 3.457004 34 H 3.193776 3.607935 4.995392 5.875816 5.633242 35 H 2.757410 4.045374 5.007751 5.056977 4.096263 36 H 7.272934 8.300247 9.595769 10.015745 9.188121 37 H 8.272771 9.085617 10.457727 11.096977 10.449161 38 H 9.988082 10.565902 11.951607 12.777856 12.312843 39 H 8.108975 8.148613 9.436957 10.568646 10.545435 40 H 5.864837 6.107928 7.455031 8.457743 8.289750 41 H 2.145087 1.082993 2.151101 3.407640 3.872049 42 H 3.909116 3.405643 2.147500 1.084669 2.166717 43 H 3.411411 3.873653 3.386642 2.167071 1.085047 44 H 2.710885 3.937364 4.861309 4.910219 3.989707 45 H 3.451604 4.469137 5.685136 6.099217 5.399099 46 H 3.329054 3.690498 4.798742 5.504644 5.269135 47 H 4.014887 4.757356 5.694827 6.019704 5.451074 48 H 2.667892 3.212580 3.980589 4.301452 3.905529 31 32 33 34 35 31 C 0.000000 32 H 6.463547 0.000000 33 H 3.023146 4.157379 0.000000 34 H 4.431242 4.798907 4.799641 0.000000 35 H 2.815211 7.094585 4.787677 3.515982 0.000000 36 H 7.817535 8.577703 8.520144 5.223863 5.213501 37 H 9.068743 8.101473 9.159479 5.588599 6.807745 38 H 10.966646 8.792286 10.751138 6.967077 8.936025 39 H 9.400714 7.094582 9.310384 4.981418 8.066562 40 H 7.090955 6.242684 7.424618 2.738790 5.604158 41 H 3.370407 5.085892 3.914128 3.164305 4.529149 42 H 3.392307 7.889992 4.569797 6.930139 6.067625 43 H 2.136291 7.999343 4.033556 6.554378 4.565219 44 H 2.766936 5.160445 2.733428 3.624055 2.602153 45 H 4.082555 4.580801 3.813209 2.537088 3.036668 46 H 4.264365 7.233818 6.100227 2.668752 3.062578 47 H 4.444747 8.478785 6.765333 3.927166 2.525955 48 H 3.092297 7.761396 5.618228 3.761722 2.483252 36 37 38 39 40 36 H 0.000000 37 H 2.330034 0.000000 38 H 4.730920 2.467654 0.000000 39 H 6.296790 4.959796 4.299660 0.000000 40 H 4.747381 4.296784 4.960277 2.483204 0.000000 41 H 8.202073 8.751430 10.024808 7.301637 5.424620 42 H 11.084165 12.181553 13.849045 11.546427 9.480740 43 H 9.694823 11.092459 13.061855 11.508074 9.207424 44 H 6.002158 7.022324 8.978246 8.263825 6.083021 45 H 4.754645 5.406905 7.239561 6.639217 4.574928 46 H 5.824365 6.875260 8.441185 6.322279 3.977181 47 H 5.435208 7.019018 8.906645 7.513915 5.112259 48 H 6.733163 8.117072 9.917767 8.033394 5.644319 41 42 43 44 45 41 H 0.000000 42 H 4.292221 0.000000 43 H 4.956560 2.528117 0.000000 44 H 4.423444 5.905014 4.471675 0.000000 45 H 4.544860 7.154036 6.047002 1.775744 0.000000 46 H 3.528825 6.471361 6.104431 4.764050 4.385184 47 H 4.924735 6.946278 6.032709 4.946569 4.831966 48 H 3.566256 5.209093 4.607112 4.432607 4.734035 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772250 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343061 0.0740556 0.0660927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2829700482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2286078877 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000344 0.000081 -0.000125 Rot= 1.000000 -0.000004 0.000005 -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(RAPFD) = -1794.24254068 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003777 0.000000633 0.000001373 2 9 -0.000003507 0.000000883 0.000000902 3 9 0.000001803 0.000000648 -0.000000077 4 8 -0.000005400 -0.000006336 0.000012027 5 7 -0.000003561 -0.000006896 -0.000008054 6 7 0.000001398 0.000002846 0.000005058 7 7 -0.000001829 0.000000795 -0.000001326 8 7 -0.000002935 0.000001059 -0.000002924 9 7 -0.000001747 0.000002486 0.000001739 10 6 -0.000007393 -0.000001884 -0.000000512 11 6 0.000004016 0.000004722 0.000009123 12 6 0.000003006 0.000011039 0.000008104 13 6 -0.000002396 -0.000008936 -0.000003957 14 6 -0.000001823 0.000002976 -0.000004328 15 6 -0.000000735 0.000002825 -0.000000972 16 6 0.000009218 -0.000001993 -0.000000803 17 6 -0.000002763 -0.000001057 -0.000002089 18 6 -0.000000462 -0.000000077 0.000001117 19 6 0.000001870 -0.000003468 -0.000002840 20 6 0.000000818 -0.000000672 0.000000188 21 6 0.000001430 -0.000001362 0.000000995 22 6 -0.000001798 0.000000241 -0.000001993 23 6 -0.000001004 0.000002002 0.000001860 24 6 -0.000000115 0.000000233 0.000001303 25 6 -0.000001622 -0.000000210 0.000002101 26 6 0.000002027 0.000000544 0.000002173 27 6 0.000000829 -0.000001717 0.000002729 28 6 -0.000002647 0.000002314 -0.000000312 29 6 0.000002304 -0.000000062 -0.000001317 30 6 -0.000001377 0.000000737 0.000002872 31 6 0.000004627 -0.000002197 -0.000006703 32 1 0.000002278 0.000001251 0.000002310 33 1 -0.000004138 0.000001358 -0.000003250 34 1 0.000004381 0.000004223 -0.000011356 35 1 0.000004953 -0.000004614 0.000000442 36 1 0.000001134 -0.000002889 -0.000000520 37 1 -0.000002197 0.000000455 -0.000000287 38 1 -0.000000501 -0.000000390 0.000001535 39 1 0.000001752 0.000000125 0.000000100 40 1 0.000000382 0.000001122 -0.000003206 41 1 0.000000671 0.000001805 -0.000000276 42 1 0.000001550 0.000000252 0.000001257 43 1 -0.000000198 0.000000409 -0.000000677 44 1 -0.000001262 0.000000232 -0.000001767 45 1 -0.000000557 -0.000001127 0.000000666 46 1 0.000002291 -0.000000968 -0.000000212 47 1 0.000001794 -0.000000476 -0.000001083 48 1 0.000001211 -0.000000886 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012027 RMS 0.000003290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012575 RMS 0.000001604 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.92D-09 DEPred=-1.20D-08 R= 8.29D-01 Trust test= 8.29D-01 RLast= 8.38D-04 DXMaxT set to 7.10D-01 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00218 0.00291 0.00371 0.00434 0.00668 Eigenvalues --- 0.00878 0.00950 0.01257 0.01302 0.01627 Eigenvalues --- 0.01696 0.01820 0.01872 0.02038 0.02119 Eigenvalues --- 0.02149 0.02154 0.02162 0.02175 0.02181 Eigenvalues --- 0.02188 0.02198 0.02213 0.02236 0.02244 Eigenvalues --- 0.02264 0.02272 0.02327 0.02351 0.02367 Eigenvalues --- 0.02387 0.02430 0.02501 0.02962 0.04044 Eigenvalues --- 0.04530 0.04846 0.05305 0.05328 0.05449 Eigenvalues --- 0.05599 0.05717 0.05819 0.06354 0.07188 Eigenvalues --- 0.07330 0.08057 0.09032 0.09477 0.12503 Eigenvalues --- 0.15049 0.15858 0.15895 0.15965 0.15989 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16007 Eigenvalues --- 0.16010 0.16018 0.16071 0.16457 0.17224 Eigenvalues --- 0.17693 0.19304 0.19781 0.22046 0.22283 Eigenvalues --- 0.22399 0.22948 0.23305 0.23449 0.23496 Eigenvalues --- 0.23897 0.24314 0.24553 0.24753 0.24975 Eigenvalues --- 0.24997 0.25015 0.25351 0.25697 0.25922 Eigenvalues --- 0.27329 0.27730 0.29395 0.29931 0.31521 Eigenvalues --- 0.32068 0.32459 0.34650 0.35426 0.35797 Eigenvalues --- 0.36994 0.38763 0.39030 0.42033 0.42560 Eigenvalues --- 0.42758 0.44789 0.45192 0.45825 0.45852 Eigenvalues --- 0.46496 0.46620 0.46909 0.47310 0.47328 Eigenvalues --- 0.47661 0.48513 0.48757 0.49309 0.49726 Eigenvalues --- 0.49848 0.50473 0.50794 0.51622 0.52123 Eigenvalues --- 0.52710 0.54369 0.54880 0.58664 0.59516 Eigenvalues --- 0.61325 0.61774 0.61998 0.62955 0.63724 Eigenvalues --- 0.65000 0.66279 0.67729 0.68426 0.75030 Eigenvalues --- 0.78733 1.19094 1.38360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.13528296D-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: 1.27261 -0.27261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013396 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 3.28632 0.00000 0.00000 0.00001 0.00001 3.28633 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56615 0.00000 0.00000 0.00001 0.00001 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00001 2.53480 R5 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R6 1.84226 -0.00001 -0.00001 -0.00001 -0.00001 1.84225 R7 2.54865 0.00000 0.00000 0.00000 0.00001 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71775 -0.00000 -0.00001 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 -0.00000 -0.00000 -0.00001 2.49023 R13 2.46124 -0.00000 -0.00000 -0.00001 -0.00001 2.46123 R14 2.59958 0.00000 -0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04302 0.00000 0.00000 0.00001 0.00001 2.04303 R17 2.04271 0.00001 0.00000 0.00001 0.00001 2.04272 R18 2.93831 0.00001 0.00001 0.00003 0.00004 2.93836 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95484 -0.00000 -0.00001 -0.00002 -0.00002 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89667 -0.00000 -0.00000 -0.00001 -0.00001 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 0.00000 2.83740 R25 2.06716 -0.00001 -0.00000 -0.00001 -0.00001 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00001 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59152 -0.00000 0.00000 0.00000 0.00000 2.59152 R30 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77207 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00000 2.64889 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05210 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05097 R42 2.04991 0.00000 0.00000 0.00000 0.00001 2.04992 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 -0.00000 0.00000 0.00000 2.63867 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00000 0.00000 -0.00000 -0.00000 1.56260 A2 1.86039 0.00000 0.00001 0.00003 0.00004 1.86043 A3 1.91552 -0.00000 -0.00000 0.00000 -0.00000 1.91552 A4 2.10057 -0.00000 -0.00000 0.00001 0.00000 2.10057 A5 2.26117 0.00000 0.00000 0.00000 0.00001 2.26117 A6 1.78255 -0.00000 0.00000 -0.00001 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 -0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 -0.00000 0.00001 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 -0.00001 -0.00001 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14364 -0.00000 -0.00000 -0.00001 -0.00001 2.14363 A14 2.21137 0.00000 0.00000 0.00000 0.00001 2.21138 A15 1.94109 0.00000 -0.00001 0.00002 0.00001 1.94110 A16 1.91279 -0.00000 0.00000 -0.00001 -0.00001 1.91278 A17 1.85835 -0.00000 0.00001 0.00000 0.00002 1.85837 A18 1.93058 -0.00000 -0.00000 -0.00001 -0.00001 1.93057 A19 1.91936 -0.00000 0.00001 -0.00002 -0.00001 1.91935 A20 1.89992 0.00000 -0.00000 0.00001 0.00001 1.89993 A21 1.92147 0.00000 -0.00001 0.00001 0.00001 1.92147 A22 1.92890 -0.00000 0.00001 -0.00002 -0.00001 1.92890 A23 1.86861 -0.00000 0.00001 -0.00000 0.00001 1.86862 A24 1.91483 -0.00000 -0.00000 0.00000 -0.00000 1.91483 A25 1.89901 0.00000 -0.00002 0.00001 -0.00001 1.89900 A26 1.93036 0.00000 0.00001 -0.00000 0.00000 1.93037 A27 1.93621 -0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91502 -0.00000 -0.00001 -0.00001 -0.00002 1.91500 A29 1.89020 0.00000 0.00000 0.00001 0.00001 1.89021 A30 1.91550 0.00000 0.00001 0.00000 0.00001 1.91551 A31 1.91165 -0.00000 -0.00000 -0.00000 -0.00000 1.91165 A32 1.89462 -0.00000 -0.00000 0.00001 0.00000 1.89462 A33 1.91638 0.00000 0.00001 -0.00000 0.00001 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00001 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14706 -0.00000 -0.00000 -0.00000 -0.00000 2.14705 A41 2.15504 0.00000 0.00000 0.00000 0.00000 2.15504 A42 1.92694 -0.00000 -0.00000 0.00000 -0.00000 1.92694 A43 2.11196 0.00000 0.00001 0.00001 0.00002 2.11198 A44 2.24387 -0.00000 -0.00001 -0.00001 -0.00002 2.24385 A45 1.99046 0.00000 0.00000 -0.00000 0.00000 1.99046 A46 2.08319 -0.00000 -0.00000 -0.00000 -0.00001 2.08318 A47 2.20946 0.00000 -0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00001 0.00001 2.11745 A49 2.08920 -0.00000 -0.00000 -0.00001 -0.00001 2.08919 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08004 0.00000 0.00000 0.00000 0.00001 2.08005 A54 2.09102 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10480 0.00000 0.00000 0.00000 0.00000 2.10480 A56 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A58 2.09724 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09225 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07897 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09771 0.00000 0.00000 0.00000 0.00001 2.09771 A66 2.09784 -0.00000 0.00001 -0.00000 0.00001 2.09785 A67 2.13706 0.00000 -0.00001 0.00001 0.00000 2.13706 A68 2.04739 -0.00000 -0.00000 -0.00001 -0.00001 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00001 2.09471 A70 2.08445 0.00000 0.00001 0.00001 0.00001 2.08446 A71 2.10393 -0.00000 -0.00000 -0.00000 -0.00001 2.10392 A72 2.07438 -0.00000 -0.00000 -0.00000 -0.00001 2.07437 A73 2.07678 -0.00000 -0.00000 -0.00000 -0.00001 2.07677 A74 2.13203 0.00000 0.00000 0.00001 0.00001 2.13204 A75 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12200 0.00000 0.00000 0.00000 0.00001 2.12200 A78 2.08173 -0.00000 -0.00000 -0.00001 -0.00001 2.08173 A79 2.12206 0.00000 0.00001 0.00000 0.00001 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 -0.00001 -0.00000 -0.00001 2.08527 A82 2.05353 -0.00000 0.00000 -0.00001 -0.00001 2.05352 A83 2.14432 0.00000 0.00001 0.00001 0.00001 2.14433 A84 3.14468 -0.00000 -0.00000 0.00000 0.00000 3.14468 A85 3.14216 0.00000 -0.00001 0.00007 0.00006 3.14222 D1 -0.00077 -0.00000 0.00003 -0.00004 -0.00002 -0.00079 D2 -3.14070 -0.00000 0.00005 -0.00005 -0.00001 -3.14070 D3 0.00838 0.00000 -0.00003 0.00005 0.00002 0.00840 D4 -3.10468 0.00000 0.00000 0.00003 0.00003 -3.10465 D5 1.18932 -0.00000 -0.00000 0.00000 -0.00000 1.18932 D6 -0.92876 -0.00000 -0.00000 0.00000 -0.00000 -0.92876 D7 -3.03227 0.00000 -0.00002 0.00002 -0.00001 -3.03228 D8 0.01239 -0.00000 0.00002 -0.00008 -0.00005 0.01233 D9 3.04794 0.00000 -0.00001 0.00004 0.00003 3.04797 D10 -0.01522 0.00000 -0.00003 0.00009 0.00006 -0.01516 D11 3.12938 0.00000 -0.00002 0.00004 0.00002 3.12941 D12 -3.03807 0.00000 0.00002 -0.00005 -0.00003 -3.03810 D13 0.10653 -0.00000 0.00003 -0.00010 -0.00007 0.10646 D14 -1.58735 -0.00000 0.00004 0.00006 0.00009 -1.58725 D15 2.55569 -0.00000 0.00005 0.00006 0.00011 2.55580 D16 0.50345 -0.00000 0.00004 0.00005 0.00010 0.50355 D17 1.42468 0.00000 -0.00001 0.00021 0.00020 1.42487 D18 -0.71547 0.00000 0.00001 0.00021 0.00021 -0.71526 D19 -2.76771 0.00000 -0.00000 0.00020 0.00020 -2.76751 D20 -0.00609 0.00000 -0.00001 0.00005 0.00003 -0.00606 D21 3.12775 0.00000 -0.00001 0.00004 0.00002 3.12777 D22 -0.00260 -0.00000 -0.00000 0.00001 0.00001 -0.00259 D23 -3.13630 0.00000 -0.00000 0.00002 0.00001 -3.13629 D24 0.01050 -0.00000 0.00002 -0.00006 -0.00004 0.01046 D25 -3.13424 0.00000 0.00000 -0.00000 0.00000 -3.13424 D26 -0.00715 0.00000 -0.00001 0.00002 0.00001 -0.00714 D27 3.13277 0.00000 -0.00003 0.00003 -0.00000 3.13277 D28 0.01399 0.00000 -0.00001 0.00002 0.00001 0.01400 D29 -3.14045 -0.00000 -0.00000 -0.00000 -0.00001 -3.14046 D30 0.88113 0.00000 0.00002 0.00009 0.00011 0.88124 D31 3.00759 0.00000 0.00003 0.00008 0.00011 3.00769 D32 -1.16162 0.00000 0.00002 0.00008 0.00010 -1.16152 D33 3.01099 0.00000 0.00001 0.00009 0.00010 3.01109 D34 -1.14574 -0.00000 0.00002 0.00008 0.00009 -1.14565 D35 0.96823 0.00000 0.00001 0.00008 0.00009 0.96832 D36 -1.17304 0.00000 0.00001 0.00008 0.00009 -1.17294 D37 0.95342 -0.00000 0.00002 0.00007 0.00009 0.95351 D38 3.06739 0.00000 0.00001 0.00007 0.00008 3.06748 D39 -1.02057 0.00000 0.00001 0.00002 0.00003 -1.02053 D40 1.09885 0.00000 0.00002 0.00002 0.00004 1.09889 D41 -3.11904 0.00000 0.00002 0.00002 0.00003 -3.11900 D42 3.14062 -0.00000 0.00002 0.00001 0.00003 3.14065 D43 -1.02315 0.00000 0.00003 0.00001 0.00003 -1.02312 D44 1.04215 -0.00000 0.00002 0.00001 0.00003 1.04218 D45 1.04565 -0.00000 0.00004 0.00000 0.00004 1.04569 D46 -3.11812 -0.00000 0.00005 -0.00000 0.00005 -3.11808 D47 -1.05282 -0.00000 0.00004 0.00000 0.00004 -1.05278 D48 -0.04907 -0.00000 -0.00000 0.00000 0.00000 -0.04906 D49 3.13925 -0.00000 -0.00000 -0.00001 -0.00001 3.13924 D50 2.02711 0.00000 -0.00001 0.00002 0.00001 2.02711 D51 -1.06777 0.00000 -0.00001 0.00001 -0.00000 -1.06777 D52 -2.15165 0.00000 -0.00003 0.00003 0.00000 -2.15165 D53 1.03666 0.00000 -0.00003 0.00002 -0.00001 1.03665 D54 0.99809 -0.00000 0.00001 -0.00000 0.00001 0.99810 D55 3.09733 -0.00000 0.00001 -0.00001 0.00001 3.09734 D56 -1.08690 -0.00000 0.00001 -0.00000 0.00001 -1.08689 D57 -1.12105 0.00000 0.00001 0.00001 0.00003 -1.12102 D58 0.97820 0.00000 0.00001 0.00001 0.00002 0.97822 D59 3.07715 0.00000 0.00002 0.00001 0.00003 3.07718 D60 3.08376 -0.00000 0.00001 0.00000 0.00002 3.08378 D61 -1.10018 -0.00000 0.00001 -0.00000 0.00001 -1.10017 D62 0.99877 0.00000 0.00002 0.00000 0.00002 0.99879 D63 2.33920 0.00000 -0.00004 -0.00003 -0.00007 2.33913 D64 -0.80056 0.00000 -0.00002 -0.00004 -0.00006 -0.80062 D65 -1.81218 -0.00000 -0.00004 -0.00004 -0.00008 -1.81226 D66 1.33125 -0.00000 -0.00001 -0.00005 -0.00007 1.33118 D67 0.27664 -0.00000 -0.00004 -0.00004 -0.00007 0.27656 D68 -2.86312 -0.00000 -0.00001 -0.00005 -0.00006 -2.86318 D69 -0.01426 -0.00000 0.00003 -0.00006 -0.00002 -0.01429 D70 3.14128 -0.00000 0.00002 -0.00002 -0.00001 3.14127 D71 3.09605 -0.00000 -0.00000 -0.00003 -0.00003 3.09602 D72 -0.03160 -0.00000 -0.00002 0.00000 -0.00002 -0.03161 D73 2.84899 -0.00000 -0.00006 0.00003 -0.00003 2.84896 D74 -0.29205 -0.00000 -0.00006 0.00003 -0.00003 -0.29208 D75 -0.30721 -0.00000 -0.00005 0.00000 -0.00005 -0.30726 D76 2.83493 -0.00000 -0.00004 0.00000 -0.00004 2.83488 D77 3.12865 -0.00000 0.00000 -0.00000 -0.00000 3.12865 D78 -0.03682 -0.00000 0.00000 -0.00000 -0.00000 -0.03682 D79 -0.01349 -0.00000 -0.00000 -0.00000 -0.00001 -0.01349 D80 3.10423 -0.00000 -0.00000 -0.00000 -0.00001 3.10422 D81 -3.13203 0.00000 -0.00000 0.00001 0.00000 -3.13203 D82 0.00309 0.00000 0.00000 0.00001 0.00001 0.00310 D83 0.01010 0.00000 0.00000 0.00000 0.00001 0.01010 D84 -3.13796 0.00000 0.00001 0.00001 0.00001 -3.13795 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D87 -3.11093 0.00000 0.00000 -0.00000 0.00000 -3.11093 D88 0.01944 0.00000 0.00000 -0.00000 -0.00000 0.01944 D89 3.14118 0.00000 -0.00000 0.00001 0.00000 3.14118 D90 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D91 0.01069 0.00000 -0.00000 0.00001 0.00001 0.01070 D92 -3.12745 0.00000 0.00000 0.00000 0.00001 -3.12744 D93 3.13867 -0.00000 0.00000 -0.00001 -0.00000 3.13867 D94 -0.00082 -0.00000 0.00001 -0.00001 -0.00000 -0.00082 D95 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D96 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13532 -0.00000 -0.00000 -0.00000 -0.00001 -3.13533 D99 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D100 0.00415 -0.00000 -0.00001 -0.00000 -0.00001 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00001 -0.00000 -3.09798 D102 0.02885 -0.00000 0.00000 -0.00002 -0.00001 0.02883 D103 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00074 D104 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12607 D105 -0.03499 0.00000 -0.00001 0.00003 0.00002 -0.03497 D106 3.09510 -0.00000 0.00000 -0.00001 -0.00001 3.09509 D107 -3.13114 -0.00000 -0.00001 0.00002 0.00001 -3.13113 D108 -0.00105 -0.00000 0.00000 -0.00002 -0.00002 -0.00107 D109 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D110 0.00223 0.00000 -0.00000 0.00001 0.00001 0.00223 D111 0.01477 0.00000 -0.00000 0.00001 0.00001 0.01477 D112 -3.12443 0.00000 -0.00000 0.00002 0.00001 -3.12441 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00001 -0.00001 0.00000 -0.00146 D115 -0.00184 -0.00000 0.00000 -0.00001 -0.00001 -0.00185 D116 3.13773 -0.00000 0.00001 -0.00002 -0.00001 3.13772 D117 0.00004 -0.00000 0.00000 -0.00001 -0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00001 -0.00000 3.14154 D119 -3.13950 0.00000 -0.00001 -0.00000 -0.00001 -3.13951 D120 0.00200 0.00000 -0.00001 0.00000 -0.00000 0.00200 D121 3.13171 0.00000 0.00001 -0.00001 -0.00001 3.13170 D122 0.00142 0.00000 -0.00000 0.00002 0.00002 0.00144 D123 -0.00980 -0.00000 0.00001 -0.00002 -0.00001 -0.00981 D124 -3.14009 0.00000 -0.00000 0.00002 0.00002 -3.14007 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000716 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-2.127985D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998063 7.959930 6.679543 2 9 0 -2.064867 10.775501 2.823075 3 9 0 2.419890 9.554894 0.018215 4 8 0 1.044831 8.400302 4.454239 5 7 0 1.092557 11.115067 5.123380 6 7 0 2.056373 10.808855 6.015714 7 7 0 2.800563 12.353550 4.535430 8 7 0 -0.522678 7.364137 6.467353 9 7 0 3.819606 4.317206 11.938757 10 6 0 3.054262 11.579785 5.622071 11 6 0 1.557447 12.026338 4.245395 12 6 0 -0.153880 10.397630 5.125028 13 6 0 -0.095322 9.165689 4.178117 14 6 0 -1.388828 8.304640 4.352334 15 6 0 -1.360954 7.081312 3.429129 16 6 0 -1.512548 7.859458 5.780961 17 6 0 -2.201521 7.289128 8.044133 18 6 0 -0.883931 7.042059 7.755043 19 6 0 3.024966 4.784814 11.230575 20 6 0 0.118497 6.472728 8.662148 21 6 0 -0.083173 6.450109 10.049374 22 6 0 0.864666 5.895660 10.894621 23 6 0 2.044359 5.357369 10.361248 24 6 0 2.261145 5.385724 8.977193 25 6 0 1.304726 5.939208 8.139580 26 6 0 0.032390 9.655128 2.744627 27 6 0 1.175241 9.360363 2.002031 28 6 0 1.310838 9.852717 0.711425 29 6 0 0.337964 10.644864 0.116689 30 6 0 -0.807333 10.946619 0.847591 31 6 0 -0.939718 10.451125 2.135428 32 1 0 4.000594 11.588483 6.144761 33 1 0 0.960838 12.412886 3.431077 34 1 0 0.909633 8.007541 5.336195 35 1 0 -2.252736 8.928881 4.106222 36 1 0 -2.738904 7.090627 8.960615 37 1 0 -0.979936 6.889929 10.475537 38 1 0 0.707419 5.883177 11.968404 39 1 0 3.177617 4.971437 8.569293 40 1 0 1.464604 5.958635 7.066833 41 1 0 1.957774 8.757740 2.446281 42 1 0 0.481193 11.014229 -0.893044 43 1 0 -1.600172 11.561008 0.433755 44 1 0 -0.963094 11.069090 4.832409 45 1 0 -0.321312 10.070217 6.152887 46 1 0 -0.468342 6.485583 3.631272 47 1 0 -2.245135 6.457312 3.585004 48 1 0 -1.336906 7.394324 2.382013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865248 0.000000 3 F 8.733351 5.428643 0.000000 4 O 4.635827 4.239397 4.785623 0.000000 5 N 5.395341 3.921229 5.500788 2.796422 0.000000 6 N 5.839894 5.213317 6.137960 3.043443 1.348690 7 N 7.584535 5.393960 5.327534 4.326356 2.190162 8 N 2.554902 5.224607 7.419536 2.753788 4.299387 9 N 9.349298 12.626648 13.095492 8.965994 10.004852 10 C 7.131075 5.889544 5.992146 3.938370 2.076762 11 C 6.573691 4.087633 4.972012 3.668042 1.348108 12 C 4.055646 3.015567 5.780488 2.424084 1.438167 13 C 4.017074 2.882142 4.876737 1.400718 2.470760 14 C 2.850326 2.983424 5.903733 2.437669 3.827569 15 C 3.743967 3.809177 5.661071 2.928888 5.016112 16 C 1.739051 4.190161 7.179681 2.931363 4.221134 17 C 1.716555 6.279564 9.534490 4.965969 5.832629 18 C 2.543372 6.297421 8.779982 4.057123 5.236559 19 C 8.189636 11.510031 12.199870 7.931672 9.005784 20 C 3.981888 7.574675 9.461170 4.720183 5.918022 21 C 4.704456 8.651909 10.794868 6.031681 6.885462 22 C 6.078550 9.876481 11.580369 6.912612 7.784688 23 C 6.764192 10.152140 11.168642 6.719468 7.841701 24 C 6.290071 9.254040 9.882838 5.569938 7.003060 25 C 4.972828 7.937828 8.959540 4.439174 5.994330 26 C 5.247942 2.379049 3.625401 2.349979 2.985606 27 C 6.423145 3.629742 2.350005 2.636674 3.581710 28 C 7.600506 4.087294 1.341356 4.023547 4.594183 29 C 7.836389 3.621490 2.352051 4.934781 5.085023 30 C 6.908782 2.348023 3.611057 4.787709 4.681916 31 C 5.576003 1.357953 4.070969 3.677118 3.674074 32 H 7.901493 6.963071 6.645952 4.664643 3.118336 33 H 6.786328 3.493649 4.684504 4.141829 2.136721 34 H 4.132425 4.777554 5.740740 0.974877 3.120171 35 H 2.848922 2.256495 6.239963 3.357747 4.123713 36 H 2.454820 7.190412 10.613778 6.028210 6.752820 37 H 4.430272 8.650719 11.314436 6.529697 7.126893 38 H 6.783476 10.735802 12.618284 7.931736 8.624115 39 H 7.116268 9.705144 9.731556 5.765376 7.346155 40 H 4.906177 7.325903 7.970487 3.600499 5.523063 41 H 6.566378 4.516079 2.597020 2.234530 3.670484 42 H 8.875698 4.510981 2.592025 5.978606 6.048247 43 H 7.343823 2.557697 4.511991 5.757639 5.426071 44 H 4.149684 2.310308 6.075676 3.361131 2.076651 45 H 3.449010 3.824272 6.738987 2.745972 2.037307 46 H 4.226717 4.648169 5.551283 2.575484 5.108318 47 H 3.521496 4.388598 6.639236 3.918502 5.933083 48 H 4.641995 3.486664 4.936509 3.313425 5.221237 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.326843 6.298452 0.000000 9 N 8.962864 10.974083 7.620727 0.000000 10 C 1.321011 1.357889 5.592914 9.655637 0.000000 11 C 2.205725 1.317773 5.567777 11.123664 2.082091 12 C 2.418191 3.591933 3.337653 9.959269 3.454956 13 C 3.272086 4.321606 2.944286 9.952988 4.222883 14 C 4.572454 5.829082 2.471450 10.029019 5.663908 15 C 5.680063 6.807247 3.164412 10.338871 6.673783 16 C 4.635865 6.352254 1.302429 8.882447 5.892523 17 C 5.884949 7.936007 2.304425 7.762370 7.204122 18 C 5.085214 7.221726 1.375639 6.859412 6.375726 19 C 8.026333 10.107477 6.475104 1.162596 8.810665 20 C 5.437000 7.668594 2.454147 5.392648 6.628938 21 C 6.312427 8.577302 3.722833 4.832259 7.467133 22 C 7.025908 9.267758 4.866400 3.509046 8.056264 23 C 6.971550 9.135564 5.077323 2.592677 7.886581 24 C 6.182447 8.280750 4.238288 3.513031 7.088884 25 C 5.365560 7.508075 2.857651 4.836244 6.419878 26 C 4.015919 4.260427 4.406294 11.285763 4.595182 27 C 4.357083 4.244874 5.177543 11.452712 4.643409 28 C 5.441094 4.805878 6.533415 12.766706 5.489694 29 C 6.146407 5.339408 7.199639 13.853605 6.209797 30 C 5.910100 5.347572 6.670602 13.724855 6.173206 31 C 4.915399 4.834142 5.335634 12.505254 5.420556 32 H 2.098683 2.148335 6.197513 9.299173 1.081122 33 H 3.233181 2.146557 6.075333 12.086902 3.142759 34 H 3.102277 4.806728 1.935201 8.104341 4.176372 35 H 5.074336 6.119511 3.319106 10.931125 6.122852 36 H 6.744801 8.829853 3.347062 7.718500 8.053520 37 H 6.668372 8.912250 4.061958 5.638751 7.862928 38 H 7.843246 10.074526 5.828202 3.484085 8.845053 39 H 6.469421 8.420796 4.882146 3.491913 7.236823 40 H 4.997968 7.006263 2.506811 5.654729 6.017614 41 H 4.117967 4.243193 4.925829 10.643865 4.387696 42 H 7.089027 6.053230 8.276857 14.854299 7.027607 43 H 6.715231 6.067812 7.428259 14.635974 6.970132 44 H 3.253477 3.987875 4.073535 10.906985 4.125957 45 H 2.493549 4.192359 2.731723 9.149897 3.735647 46 H 5.545307 6.777630 2.969539 9.597012 6.505606 47 H 6.583863 7.818440 3.478092 10.542595 7.646763 48 H 6.031347 6.808067 4.165799 11.286701 6.877385 11 12 13 14 15 11 C 0.000000 12 C 2.520930 0.000000 13 C 3.304465 1.554911 0.000000 14 C 4.747948 2.550051 1.563622 0.000000 15 C 5.799710 3.915490 2.550967 1.532846 0.000000 16 C 5.398678 2.952717 2.506766 1.501488 2.481855 17 C 7.141527 4.730411 4.785774 3.914219 4.695530 18 C 6.566657 4.325483 4.233923 3.664349 4.352313 19 C 10.167892 8.881806 8.869354 8.898368 9.239739 20 C 7.240226 5.290582 5.234910 4.919595 5.472078 21 C 8.214142 6.311664 6.468862 6.131907 6.771912 22 C 9.070687 7.388733 7.531673 7.326864 7.879894 23 C 9.061782 7.593055 7.570511 7.521982 7.913432 24 C 8.184306 6.766884 6.547687 6.575081 6.839272 25 C 7.230608 5.576072 5.297499 5.214761 5.531600 26 C 3.193860 2.500463 1.520117 2.535429 3.005741 27 C 3.505166 3.549027 2.527366 3.634959 3.696345 28 C 4.156247 4.682117 3.803583 4.789672 4.712225 29 C 4.521264 5.038502 4.344064 5.138010 5.153395 30 C 4.278207 4.361750 3.843316 4.427349 4.680965 31 C 3.628924 3.091619 2.556937 3.118296 3.634108 32 H 3.125424 4.440456 5.149189 6.560663 7.512353 33 H 1.080960 2.858903 3.495402 4.821549 5.815187 34 H 4.214290 2.624533 1.921558 2.517771 3.106503 35 H 4.912342 2.756880 2.171562 1.093886 2.160380 36 H 8.065555 5.685978 5.845228 4.953058 5.700542 37 H 8.463787 6.450913 6.754193 6.297794 7.059297 38 H 9.904839 8.243416 8.491634 8.262097 8.867520 39 H 8.431648 7.239158 6.898283 7.053042 7.174363 40 H 6.692246 5.108304 4.589471 4.584137 4.740999 41 H 3.752441 3.784707 2.716778 3.877897 3.845823 42 H 5.346610 6.082820 5.428273 6.192967 6.127194 43 H 4.971488 5.045122 4.692801 5.099399 5.394179 44 H 2.759354 1.091472 2.191817 2.837941 4.246158 45 H 3.315821 1.091662 2.183794 2.738401 4.175316 46 H 5.931352 4.199321 2.760643 2.162451 1.092022 47 H 6.775677 4.719229 3.508388 2.175932 1.093366 48 H 5.771051 4.235980 2.811629 2.171068 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227174 1.371372 0.000000 19 C 7.729216 6.613711 5.696838 0.000000 20 C 3.589508 2.535929 1.466914 4.230064 0.000000 21 C 4.716856 3.035184 2.501114 3.718733 1.401991 22 C 5.971363 4.412317 3.772105 2.452294 2.423575 23 C 6.315938 5.208475 4.266774 1.430084 2.799984 24 C 5.529559 4.940540 3.758803 2.454027 2.423174 25 C 4.145779 3.758346 2.480800 3.721036 1.401735 26 C 3.851050 6.218768 5.724687 10.231657 6.719534 27 C 4.874139 7.224924 6.535432 10.465332 7.335687 28 C 6.135534 8.525095 7.894894 11.801457 8.721238 29 C 6.577754 8.975206 8.533328 12.848293 9.512084 30 C 5.862255 8.192144 7.935008 12.667310 9.052080 31 C 4.509410 6.819323 6.573044 11.425739 7.716575 32 H 6.665787 7.781922 6.864515 8.550280 6.897744 33 H 5.689754 7.585097 7.137621 11.103166 7.959844 34 H 2.467125 4.186684 3.162254 7.043034 3.747467 35 H 2.120446 4.265976 4.329852 9.786922 5.693144 36 H 3.493602 1.080797 2.212846 6.609970 2.938643 37 H 4.823144 2.750156 2.726436 4.587029 2.160786 38 H 6.864284 5.083162 4.650571 2.668674 3.409653 39 H 6.173582 5.880698 4.631053 2.672181 3.408917 40 H 3.758994 4.020672 2.676389 4.598841 2.149727 41 H 4.895930 7.126886 6.261134 9.699839 6.873225 42 H 7.646562 10.047211 9.614109 13.865732 10.585767 43 H 6.503980 8.748053 8.633375 13.560238 9.826030 44 H 3.391664 5.112434 4.976448 9.814952 6.079743 45 H 2.538666 3.853109 3.471770 8.057046 4.408146 46 H 2.756639 4.808631 4.181849 8.534941 5.065002 47 H 2.706460 4.536260 4.425385 9.435358 5.600391 48 H 3.435119 5.728720 5.403585 10.204535 6.512114 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788963 2.426256 1.401216 0.000000 25 C 2.415491 2.790305 2.412758 1.386607 0.000000 26 C 7.977771 9.013806 8.973944 7.876550 6.673261 27 C 8.649446 9.548758 9.308911 8.101224 7.027843 28 C 10.035850 10.934114 10.670768 9.443518 8.396015 29 C 10.790346 11.789664 11.654200 10.481685 9.351182 30 C 10.267221 11.368843 11.396558 10.316470 9.094397 31 C 8.909115 10.036510 10.124978 9.094700 7.838671 32 H 7.637149 8.050060 7.773828 7.037229 6.569727 33 H 8.969199 9.908985 9.948950 9.046061 8.012288 34 H 5.062146 5.946274 5.793287 4.685871 3.506147 35 H 6.795026 8.062319 8.387257 7.526981 6.153183 36 H 2.940845 4.260756 5.276889 5.282751 4.283784 37 H 1.085928 2.136997 3.392368 3.874567 3.402976 38 H 2.151540 1.085307 2.155651 3.407178 3.875540 39 H 3.874256 3.407504 2.155068 1.085328 2.151501 40 H 3.395985 3.875030 3.398648 2.147599 1.084770 41 H 8.203515 8.986704 8.614913 7.356313 6.386255 42 H 11.869549 12.856743 12.692621 11.500864 10.393379 43 H 10.994668 12.149129 12.260623 11.226498 9.971099 44 H 7.023245 8.176521 8.499211 7.737933 6.511227 45 H 5.323956 6.427870 6.746676 6.048989 4.863762 46 H 6.429747 7.408182 7.271802 6.102348 4.875154 47 H 6.816320 7.963468 8.094882 7.108485 5.797767 48 H 7.826354 8.919496 8.902265 7.776686 6.499627 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387970 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789182 2.387846 1.391754 0.000000 31 C 1.396326 2.383402 2.729630 2.396939 1.386206 32 H 5.571842 5.487199 6.306252 7.116384 7.182490 33 H 2.989726 3.377282 3.751462 3.807761 3.456988 34 H 3.193794 3.607953 4.995411 5.875842 5.633269 35 H 2.757386 4.045346 5.007712 5.056946 4.096234 36 H 7.272911 8.300248 9.595764 10.015725 9.188080 37 H 8.272733 9.085601 10.457707 11.096943 10.449109 38 H 9.988060 10.565901 11.951608 12.777844 12.312815 39 H 8.109017 8.148688 9.437047 10.568724 10.545488 40 H 5.864875 6.108003 7.455114 8.457811 8.289792 41 H 2.145092 1.082991 2.151098 3.407641 3.872056 42 H 3.909121 3.405647 2.147496 1.084668 2.166721 43 H 3.411417 3.873660 3.386641 2.167077 1.085048 44 H 2.710924 3.937418 4.861362 4.910269 3.989742 45 H 3.451614 4.469135 5.685132 6.099225 5.399117 46 H 3.329097 3.690549 4.798810 5.504729 5.269216 47 H 4.014895 4.757360 5.694837 6.019734 5.451108 48 H 2.667901 3.212565 3.980591 4.301499 3.905599 31 32 33 34 35 31 C 0.000000 32 H 6.463359 0.000000 33 H 3.023131 4.157384 0.000000 34 H 4.431265 4.799059 4.799913 0.000000 35 H 2.815186 7.094595 4.787607 3.516003 0.000000 36 H 7.817493 8.577913 8.519996 5.223885 5.213508 37 H 9.068691 8.101711 9.159372 5.588593 6.807755 38 H 10.966614 8.792630 10.751153 6.967066 8.936036 39 H 9.400747 7.095136 9.310776 4.981426 8.066542 40 H 7.090979 6.243129 7.424949 2.738817 5.604123 41 H 3.370407 5.085762 3.914562 3.164333 4.529138 42 H 3.392303 7.889654 4.569936 6.930162 6.067594 43 H 2.136290 7.999058 4.033412 6.554401 4.565189 44 H 2.766972 5.160449 2.733320 3.624084 2.602119 45 H 4.082584 4.580838 3.813169 2.537093 3.036756 46 H 4.264419 7.233851 6.100455 2.668694 3.062572 47 H 4.444764 8.478821 6.765414 3.927141 2.525941 48 H 3.092345 7.761324 5.618374 3.761670 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330072 0.000000 38 H 4.730948 2.467664 0.000000 39 H 6.296771 4.959801 4.299663 0.000000 40 H 4.747347 4.296784 4.960285 2.483216 0.000000 41 H 8.202110 8.751447 10.024836 7.301739 5.424731 42 H 11.084145 12.181518 13.849033 11.546508 9.480810 43 H 9.694760 11.092388 13.061810 11.508115 9.207452 44 H 6.001979 7.022148 8.978125 8.263847 6.083019 45 H 4.754581 5.406785 7.239464 6.639208 4.574921 46 H 5.824382 6.875259 8.441153 6.322159 3.977063 47 H 5.435264 7.019070 8.906661 7.513801 5.112140 48 H 6.733189 8.117079 9.917748 8.033289 5.644218 41 42 43 44 45 41 H 0.000000 42 H 4.292216 0.000000 43 H 4.956567 2.528130 0.000000 44 H 4.423507 5.905064 4.471690 0.000000 45 H 4.544861 7.154041 6.047017 1.775751 0.000000 46 H 3.528872 6.471451 6.104515 4.764037 4.385175 47 H 4.924744 6.946313 6.032749 4.946529 4.831998 48 H 3.566223 5.209145 4.607199 4.432616 4.734060 46 47 48 46 H 0.000000 47 H 1.777620 0.000000 48 H 1.772248 1.774840 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343078 0.0740543 0.0660926 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2798961824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2255341383 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000046 0.000019 -0.000012 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002257 -0.000001712 0.000000252 2 9 -0.000001405 -0.000000100 -0.000001122 3 9 0.000000645 0.000000806 0.000000716 4 8 -0.000000697 -0.000000815 0.000002653 5 7 -0.000001604 -0.000001459 -0.000001755 6 7 0.000001167 -0.000000614 0.000000468 7 7 -0.000001878 0.000002434 0.000001445 8 7 -0.000001031 -0.000000062 -0.000001380 9 7 -0.000000749 0.000000938 0.000000648 10 6 -0.000003126 0.000000792 0.000000746 11 6 0.000001307 -0.000001276 0.000002928 12 6 0.000000562 0.000002425 0.000002283 13 6 0.000001230 0.000000606 0.000001843 14 6 -0.000001547 0.000000941 -0.000000521 15 6 0.000001199 -0.000001179 0.000000125 16 6 0.000002608 -0.000001585 -0.000000848 17 6 -0.000000028 -0.000000570 -0.000001467 18 6 -0.000001051 -0.000001693 0.000001654 19 6 -0.000000262 -0.000000342 -0.000000415 20 6 -0.000000635 0.000000221 0.000000126 21 6 -0.000000020 -0.000000802 -0.000000459 22 6 -0.000001332 -0.000000025 -0.000001250 23 6 0.000000554 0.000000147 0.000001124 24 6 -0.000000989 0.000000730 -0.000000093 25 6 0.000000929 -0.000001015 0.000001283 26 6 0.000002305 -0.000001028 0.000001626 27 6 -0.000000077 0.000000151 0.000001626 28 6 0.000001369 0.000001214 -0.000000714 29 6 0.000000139 -0.000000014 -0.000000324 30 6 0.000000243 -0.000000538 0.000001828 31 6 0.000001255 0.000000113 -0.000001106 32 1 -0.000000109 0.000001099 0.000001681 33 1 -0.000002011 0.000000641 -0.000001888 34 1 -0.000000181 0.000004785 -0.000006658 35 1 0.000001436 -0.000001955 -0.000000057 36 1 0.000000416 -0.000001418 -0.000001028 37 1 -0.000001265 -0.000000067 -0.000000479 38 1 -0.000000601 -0.000000357 0.000000384 39 1 0.000000955 0.000000573 0.000000385 40 1 0.000000326 0.000000419 -0.000000881 41 1 0.000000729 0.000000978 0.000000692 42 1 0.000001478 0.000000654 0.000000775 43 1 0.000000119 0.000000080 -0.000000804 44 1 -0.000000557 -0.000000877 -0.000001289 45 1 -0.000000362 -0.000000706 -0.000000433 46 1 0.000000843 0.000000331 -0.000000483 47 1 0.000001027 -0.000000443 -0.000001131 48 1 0.000000937 -0.000000426 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006658 RMS 0.000001328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007918 RMS 0.000000939 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.24D-09 DEPred=-2.13D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.74D-04 DXMaxT set to 7.10D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00207 0.00308 0.00376 0.00443 0.00606 Eigenvalues --- 0.00871 0.00927 0.01153 0.01306 0.01647 Eigenvalues --- 0.01681 0.01832 0.01883 0.02012 0.02123 Eigenvalues --- 0.02148 0.02154 0.02165 0.02176 0.02180 Eigenvalues --- 0.02190 0.02199 0.02213 0.02232 0.02240 Eigenvalues --- 0.02264 0.02269 0.02330 0.02350 0.02372 Eigenvalues --- 0.02386 0.02449 0.02502 0.02952 0.04229 Eigenvalues --- 0.04586 0.04970 0.05238 0.05386 0.05439 Eigenvalues --- 0.05604 0.05718 0.05817 0.06366 0.07213 Eigenvalues --- 0.07341 0.08055 0.09010 0.09447 0.12506 Eigenvalues --- 0.15099 0.15843 0.15884 0.15977 0.15993 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16007 Eigenvalues --- 0.16011 0.16015 0.16074 0.16743 0.17629 Eigenvalues --- 0.18027 0.19597 0.20559 0.22050 0.22321 Eigenvalues --- 0.22473 0.22947 0.23315 0.23439 0.23524 Eigenvalues --- 0.23888 0.24190 0.24711 0.24789 0.24970 Eigenvalues --- 0.25002 0.25034 0.25515 0.25826 0.26028 Eigenvalues --- 0.27692 0.27965 0.29775 0.30427 0.31574 Eigenvalues --- 0.32072 0.32822 0.34682 0.35791 0.35880 Eigenvalues --- 0.36993 0.38769 0.39042 0.42034 0.42599 Eigenvalues --- 0.42779 0.44784 0.45801 0.45833 0.46163 Eigenvalues --- 0.46578 0.46638 0.47187 0.47312 0.47451 Eigenvalues --- 0.47695 0.48513 0.48649 0.49686 0.49807 Eigenvalues --- 0.49921 0.50535 0.50828 0.51621 0.52098 Eigenvalues --- 0.52663 0.54386 0.54873 0.58718 0.59541 Eigenvalues --- 0.61223 0.61594 0.61997 0.62895 0.63722 Eigenvalues --- 0.64995 0.66293 0.67635 0.67955 0.74895 Eigenvalues --- 0.78678 1.16086 1.38362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.89740873D-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= 2.07239909D-03 Quartic linear search produced a step of 0.02413. Iteration 1 RMS(Cart)= 0.00013748 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 3.28633 0.00000 0.00000 0.00001 0.00001 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00001 0.00001 2.56617 R4 2.53480 -0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00001 -0.00001 2.64696 R6 1.84225 -0.00001 -0.00000 -0.00001 -0.00001 1.84224 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 -0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00001 2.04272 R18 2.93836 -0.00000 0.00000 0.00001 0.00001 2.93837 R19 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 0.00000 2.06294 R21 2.95482 0.00000 -0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00001 -0.00001 2.87260 R23 2.89666 0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83741 R25 2.06714 -0.00000 -0.00000 -0.00001 -0.00001 2.06714 R26 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59152 -0.00000 0.00000 -0.00000 -0.00000 2.59152 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77207 -0.00000 0.00000 -0.00000 -0.00000 2.77207 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64889 0.00000 -0.00000 -0.00000 -0.00000 2.64889 R35 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64791 0.00000 -0.00000 -0.00000 -0.00000 2.64791 R40 2.62031 -0.00000 0.00000 -0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 -0.00000 -0.00000 -0.00000 -0.00000 1.56260 A2 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 A3 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A5 2.26117 -0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 -0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 -0.00000 -0.00000 2.14819 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 -0.00001 -0.00001 2.14362 A14 2.21138 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00001 -0.00001 1.94109 A16 1.91278 0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85837 0.00000 0.00000 0.00002 0.00002 1.85838 A18 1.93057 -0.00000 -0.00000 -0.00001 -0.00001 1.93056 A19 1.91935 -0.00000 -0.00000 0.00000 0.00000 1.91935 A20 1.89993 0.00000 0.00000 0.00001 0.00001 1.89994 A21 1.92147 -0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 -0.00000 0.00001 0.00001 1.92891 A23 1.86862 -0.00000 0.00000 -0.00002 -0.00002 1.86860 A24 1.91483 0.00000 -0.00000 0.00001 0.00001 1.91484 A25 1.89900 0.00000 -0.00000 -0.00002 -0.00002 1.89899 A26 1.93037 0.00000 0.00000 0.00001 0.00001 1.93038 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93621 A28 1.91500 0.00000 -0.00000 0.00001 0.00001 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91165 0.00000 -0.00000 -0.00001 -0.00001 1.91164 A32 1.89462 -0.00000 0.00000 -0.00001 -0.00001 1.89461 A33 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91639 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 -0.00000 -0.00001 -0.00001 2.14705 A41 2.15504 0.00000 0.00000 0.00001 0.00001 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11198 0.00000 0.00000 0.00001 0.00001 2.11199 A44 2.24385 -0.00000 -0.00000 -0.00001 -0.00001 2.24384 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 -0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11745 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08005 0.00000 0.00000 0.00001 0.00001 2.08006 A54 2.09101 0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10480 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09771 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00001 -0.00001 2.09785 A67 2.13706 0.00000 0.00000 0.00001 0.00001 2.13707 A68 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 -0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A77 2.12200 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 -0.00000 -0.00000 -0.00000 2.08172 A79 2.12207 -0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 0.00000 -0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 -0.00000 -0.00001 -0.00001 2.05352 A83 2.14433 -0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.14468 0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14222 0.00000 0.00000 0.00002 0.00002 3.14224 D1 -0.00079 0.00000 -0.00000 0.00003 0.00003 -0.00076 D2 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D3 0.00840 -0.00000 0.00000 -0.00003 -0.00002 0.00838 D4 -3.10465 -0.00000 0.00000 0.00000 0.00000 -3.10464 D5 1.18932 0.00000 -0.00000 -0.00001 -0.00001 1.18931 D6 -0.92876 -0.00000 -0.00000 -0.00004 -0.00004 -0.92879 D7 -3.03228 -0.00000 -0.00000 -0.00004 -0.00004 -3.03232 D8 0.01233 0.00000 -0.00000 0.00002 0.00002 0.01235 D9 3.04797 0.00000 0.00000 0.00006 0.00006 3.04802 D10 -0.01516 -0.00000 0.00000 -0.00002 -0.00001 -0.01517 D11 3.12941 -0.00000 0.00000 -0.00001 -0.00001 3.12939 D12 -3.03810 -0.00000 -0.00000 -0.00006 -0.00006 -3.03816 D13 0.10646 -0.00000 -0.00000 -0.00006 -0.00006 0.10640 D14 -1.58725 -0.00000 0.00000 0.00001 0.00001 -1.58725 D15 2.55580 0.00000 0.00000 0.00003 0.00003 2.55583 D16 0.50355 -0.00000 0.00000 0.00001 0.00002 0.50356 D17 1.42487 0.00000 0.00000 0.00005 0.00006 1.42493 D18 -0.71526 0.00000 0.00001 0.00008 0.00009 -0.71517 D19 -2.76751 -0.00000 0.00000 0.00006 0.00007 -2.76744 D20 -0.00606 -0.00000 0.00000 -0.00001 -0.00001 -0.00607 D21 3.12777 -0.00000 0.00000 -0.00000 -0.00000 3.12777 D22 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 0.00000 -0.00001 -0.00001 -3.13629 D24 0.01046 0.00000 -0.00000 0.00001 0.00001 0.01047 D25 -3.13424 0.00000 0.00000 0.00001 0.00001 -3.13424 D26 -0.00714 -0.00000 0.00000 -0.00002 -0.00002 -0.00716 D27 3.13277 0.00000 -0.00000 0.00001 0.00001 3.13277 D28 0.01400 -0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14045 D30 0.88124 -0.00000 0.00000 0.00006 0.00006 0.88131 D31 3.00769 0.00000 0.00000 0.00008 0.00008 3.00778 D32 -1.16152 0.00000 0.00000 0.00009 0.00009 -1.16143 D33 3.01109 -0.00000 0.00000 0.00004 0.00004 3.01113 D34 -1.14565 0.00000 0.00000 0.00006 0.00006 -1.14559 D35 0.96832 0.00000 0.00000 0.00007 0.00007 0.96840 D36 -1.17294 -0.00000 0.00000 0.00004 0.00005 -1.17290 D37 0.95351 0.00000 0.00000 0.00006 0.00007 0.95357 D38 3.06748 0.00000 0.00000 0.00008 0.00008 3.06756 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09889 0.00000 0.00000 0.00000 0.00001 1.09889 D41 -3.11900 0.00000 0.00000 0.00001 0.00001 -3.11900 D42 3.14065 0.00000 0.00000 -0.00002 -0.00002 3.14063 D43 -1.02312 -0.00000 0.00000 -0.00001 -0.00001 -1.02313 D44 1.04218 0.00000 0.00000 -0.00001 -0.00001 1.04217 D45 1.04569 -0.00000 0.00000 -0.00001 -0.00001 1.04568 D46 -3.11808 -0.00000 0.00000 -0.00001 -0.00001 -3.11808 D47 -1.05278 -0.00000 0.00000 -0.00001 -0.00001 -1.05279 D48 -0.04906 0.00000 0.00000 -0.00001 -0.00001 -0.04907 D49 3.13924 0.00000 -0.00000 -0.00001 -0.00001 3.13923 D50 2.02711 -0.00000 0.00000 -0.00003 -0.00003 2.02709 D51 -1.06777 -0.00000 -0.00000 -0.00002 -0.00002 -1.06779 D52 -2.15165 0.00000 0.00000 -0.00001 -0.00001 -2.15166 D53 1.03665 -0.00000 -0.00000 -0.00001 -0.00001 1.03664 D54 0.99810 0.00000 0.00000 0.00001 0.00001 0.99810 D55 3.09734 0.00000 0.00000 0.00001 0.00001 3.09735 D56 -1.08689 0.00000 0.00000 0.00001 0.00001 -1.08688 D57 -1.12102 -0.00000 0.00000 -0.00001 -0.00001 -1.12103 D58 0.97822 -0.00000 0.00000 -0.00001 -0.00000 0.97821 D59 3.07718 -0.00000 0.00000 -0.00001 -0.00001 3.07717 D60 3.08378 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10017 0.00000 0.00000 0.00001 0.00001 -1.10016 D62 0.99879 0.00000 0.00000 0.00001 0.00001 0.99880 D63 2.33913 0.00000 -0.00000 -0.00002 -0.00002 2.33911 D64 -0.80062 -0.00000 -0.00000 -0.00005 -0.00005 -0.80067 D65 -1.81226 0.00000 -0.00000 -0.00001 -0.00001 -1.81227 D66 1.33118 -0.00000 -0.00000 -0.00004 -0.00004 1.33114 D67 0.27656 -0.00000 -0.00000 -0.00002 -0.00002 0.27654 D68 -2.86318 -0.00000 -0.00000 -0.00005 -0.00005 -2.86323 D69 -0.01429 0.00000 -0.00000 0.00002 0.00002 -0.01427 D70 3.14127 0.00000 -0.00000 0.00002 0.00002 3.14129 D71 3.09602 -0.00000 -0.00000 -0.00001 -0.00001 3.09600 D72 -0.03161 -0.00000 -0.00000 -0.00002 -0.00002 -0.03163 D73 2.84896 -0.00000 -0.00000 -0.00008 -0.00008 2.84888 D74 -0.29208 -0.00000 -0.00000 -0.00009 -0.00009 -0.29216 D75 -0.30726 -0.00000 -0.00000 -0.00008 -0.00008 -0.30734 D76 2.83488 -0.00000 -0.00000 -0.00008 -0.00008 2.83480 D77 3.12865 -0.00000 -0.00000 -0.00001 -0.00001 3.12863 D78 -0.03682 -0.00000 -0.00000 -0.00002 -0.00002 -0.03684 D79 -0.01349 -0.00000 -0.00000 -0.00001 -0.00001 -0.01350 D80 3.10422 -0.00000 -0.00000 -0.00001 -0.00001 3.10421 D81 -3.13203 0.00000 0.00000 0.00001 0.00001 -3.13202 D82 0.00310 0.00000 0.00000 0.00001 0.00001 0.00312 D83 0.01010 0.00000 0.00000 0.00001 0.00001 0.01011 D84 -3.13795 0.00000 0.00000 0.00001 0.00001 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D87 -3.11093 0.00000 0.00000 0.00001 0.00001 -3.11092 D88 0.01944 0.00000 -0.00000 0.00000 0.00000 0.01944 D89 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D90 0.00304 0.00000 0.00000 0.00000 0.00001 0.00305 D91 0.01070 0.00000 0.00000 0.00001 0.00001 0.01071 D92 -3.12744 0.00000 0.00000 0.00001 0.00001 -3.12743 D93 3.13867 -0.00000 -0.00000 -0.00001 -0.00001 3.13866 D94 -0.00082 -0.00000 -0.00000 -0.00001 -0.00001 -0.00083 D95 -0.00638 -0.00000 -0.00000 -0.00001 -0.00001 -0.00639 D96 3.13731 -0.00000 -0.00000 -0.00001 -0.00001 3.13731 D97 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D99 3.13920 0.00000 -0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09798 -0.00000 -0.00000 0.00000 0.00000 -3.09798 D102 0.02883 -0.00000 -0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12607 -0.00000 -0.00000 -0.00001 -0.00001 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00001 -0.00001 -0.03498 D106 3.09509 -0.00000 -0.00000 -0.00001 -0.00001 3.09508 D107 -3.13113 -0.00000 0.00000 -0.00001 -0.00001 -3.13114 D108 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 -0.00000 0.00001 0.00001 3.14142 D110 0.00223 0.00000 0.00000 0.00001 0.00001 0.00224 D111 0.01477 0.00000 0.00000 0.00001 0.00001 0.01478 D112 -3.12441 0.00000 0.00000 0.00001 0.00001 -3.12440 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00146 -0.00000 0.00000 -0.00001 -0.00001 -0.00147 D115 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D116 3.13772 -0.00000 -0.00000 -0.00001 -0.00001 3.13771 D117 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D119 -3.13951 0.00000 -0.00000 0.00000 0.00000 -3.13950 D120 0.00200 0.00000 -0.00000 0.00001 0.00001 0.00201 D121 3.13170 0.00000 -0.00000 0.00001 0.00001 3.13171 D122 0.00144 0.00000 0.00000 0.00001 0.00001 0.00144 D123 -0.00981 0.00000 -0.00000 0.00001 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000660 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-7.710431D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998033 7.959941 6.679584 2 9 0 -2.064873 10.775461 2.823045 3 9 0 2.419959 9.554919 0.018280 4 8 0 1.044871 8.400347 4.454254 5 7 0 1.092536 11.115169 5.123267 6 7 0 2.056444 10.809028 6.015528 7 7 0 2.800392 12.353805 4.535207 8 7 0 -0.522657 7.364100 6.467394 9 7 0 3.819484 4.316962 11.938802 10 6 0 3.054232 11.580055 5.621826 11 6 0 1.557288 12.026483 4.245253 12 6 0 -0.153861 10.397672 5.125031 13 6 0 -0.095300 9.165705 4.178144 14 6 0 -1.388791 8.304638 4.352376 15 6 0 -1.360908 7.081309 3.429175 16 6 0 -1.512510 7.859457 5.781005 17 6 0 -2.201501 7.289135 8.044177 18 6 0 -0.883919 7.042027 7.755083 19 6 0 3.024876 4.784602 11.230607 20 6 0 0.118491 6.472664 8.662186 21 6 0 -0.083141 6.450133 10.049420 22 6 0 0.864672 5.895639 10.894665 23 6 0 2.044300 5.357215 10.361282 24 6 0 2.261052 5.385489 8.977221 25 6 0 1.304659 5.939019 8.139609 26 6 0 0.032415 9.655134 2.744653 27 6 0 1.175285 9.360387 2.002080 28 6 0 1.310890 9.852731 0.711471 29 6 0 0.338015 10.644854 0.116710 30 6 0 -0.807301 10.946595 0.847591 31 6 0 -0.939698 10.451105 2.135427 32 1 0 4.000604 11.588833 6.144447 33 1 0 0.960586 12.412976 3.430974 34 1 0 0.909706 8.007618 5.336221 35 1 0 -2.252707 8.928860 4.106266 36 1 0 -2.738878 7.090631 8.960661 37 1 0 -0.979851 6.890063 10.475583 38 1 0 0.707459 5.883222 11.968454 39 1 0 3.177478 4.971103 8.569315 40 1 0 1.464506 5.958387 7.066854 41 1 0 1.957827 8.757791 2.446348 42 1 0 0.481262 11.014216 -0.893019 43 1 0 -1.600145 11.560966 0.433737 44 1 0 -0.963125 11.069079 4.832429 45 1 0 -0.321216 10.070279 6.152909 46 1 0 -0.468288 6.485589 3.631315 47 1 0 -2.245081 6.457300 3.585053 48 1 0 -1.336866 7.394318 2.382060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865268 0.000000 3 F 8.733360 5.428642 0.000000 4 O 4.635852 4.239400 4.785580 0.000000 5 N 5.395400 3.921180 5.500666 2.796446 0.000000 6 N 5.840035 5.213284 6.137746 3.043452 1.348693 7 N 7.584598 5.393837 5.327394 4.326458 2.190161 8 N 2.554905 5.224662 7.419552 2.753849 4.299540 9 N 9.349290 12.626753 13.095560 8.966101 10.005168 10 C 7.131199 5.889464 5.991929 3.938439 2.076760 11 C 6.573711 4.087515 4.971935 3.668121 1.348108 12 C 4.055673 3.015598 5.780458 2.424088 1.438162 13 C 4.017080 2.882157 4.876729 1.400713 2.470753 14 C 2.850328 2.983439 5.903742 2.437672 3.827576 15 C 3.743972 3.809162 5.661087 2.928893 5.016110 16 C 1.739057 4.190192 7.179687 2.931386 4.221202 17 C 1.716555 6.279598 9.534500 4.966011 5.832746 18 C 2.543372 6.297474 8.779998 4.057183 5.236728 19 C 8.189629 11.510127 12.199924 7.931771 9.006088 20 C 3.981888 7.574741 9.461193 4.720258 5.918241 21 C 4.704456 8.651948 10.794859 6.031718 6.885620 22 C 6.078548 9.876535 11.580372 6.912664 7.784887 23 C 6.764186 10.152226 11.168685 6.719560 7.841983 24 C 6.290065 9.254151 9.882916 5.570071 7.003401 25 C 4.972822 7.937932 8.959610 4.439309 5.994651 26 C 5.247950 2.379054 3.625399 2.349955 2.985525 27 C 6.423151 3.629744 2.350005 2.636634 3.581608 28 C 7.600516 4.087292 1.341357 4.023507 4.594058 29 C 7.836408 3.621489 2.352050 4.934748 5.084890 30 C 6.908803 2.348020 3.611056 4.787686 4.681795 31 C 5.576021 1.357957 4.070965 3.677102 3.673982 32 H 7.901655 6.962995 6.645688 4.664714 3.118337 33 H 6.786284 3.493484 4.684522 4.141907 2.136719 34 H 4.132472 4.777565 5.740689 0.974870 3.120201 35 H 2.848909 2.256517 6.239983 3.357744 4.123698 36 H 2.454827 7.190451 10.613788 6.028251 6.752943 37 H 4.430272 8.650718 11.314387 6.529691 7.126963 38 H 6.783479 10.735843 12.618268 7.931769 8.624276 39 H 7.116261 9.705279 9.731671 5.765541 7.346549 40 H 4.906165 7.326024 7.970592 3.600686 5.523432 41 H 6.566384 4.516084 2.597016 2.234490 3.670403 42 H 8.875720 4.510980 2.592019 5.978570 6.048103 43 H 7.343846 2.557691 4.511991 5.757619 5.425952 44 H 4.149648 2.310343 6.075687 3.361130 2.076644 45 H 3.449096 3.824345 6.738940 2.745959 2.037315 46 H 4.226732 4.648159 5.551287 2.575496 5.108337 47 H 3.521504 4.388581 6.639255 3.918510 5.933088 48 H 4.641995 3.486631 4.936536 3.313420 5.221202 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327063 6.298664 0.000000 9 N 8.963280 10.974635 7.620731 0.000000 10 C 1.321010 1.357890 5.593157 9.656206 0.000000 11 C 2.205726 1.317771 5.567934 11.124070 2.082089 12 C 2.418191 3.591930 3.337739 9.959416 3.454953 13 C 3.272078 4.321633 2.944330 9.953072 4.222897 14 C 4.572492 5.829102 2.471456 10.029035 5.663949 15 C 5.680088 6.807271 3.164397 10.338850 6.673822 16 C 4.635990 6.352347 1.302427 8.882448 5.892650 17 C 5.885164 7.936163 2.304426 7.762356 7.204340 18 C 5.085478 7.221963 1.375640 6.859409 6.376012 19 C 8.026744 10.107997 6.475107 1.162596 8.811213 20 C 5.437326 7.668923 2.454148 5.392644 6.629315 21 C 6.312691 8.577567 3.722824 4.832253 7.467449 22 C 7.026215 9.268098 4.866394 3.509040 8.056649 23 C 6.971943 9.136033 5.077324 2.592677 7.887087 24 C 6.182901 8.281292 4.238298 3.513036 7.089461 25 C 5.365993 7.508556 2.857664 4.836247 6.420399 26 C 4.015817 4.260353 4.406329 11.285847 4.595087 27 C 4.356922 4.244792 5.177566 11.452788 4.643268 28 C 5.440899 4.805720 6.533439 12.766782 5.489488 29 C 6.146219 5.339188 7.199672 13.853689 6.209568 30 C 5.909953 5.347355 6.670643 13.724945 6.173009 31 C 4.915299 4.833993 5.335678 12.505346 5.420423 32 H 2.098684 2.148336 6.197786 9.299862 1.081124 33 H 3.233184 2.146560 6.075443 12.087261 3.142761 34 H 3.102316 4.806835 1.935286 8.104432 4.176467 35 H 5.074357 6.119481 3.319107 10.931136 6.122856 36 H 6.745028 8.830015 3.347059 7.718464 8.053750 37 H 6.668543 8.912395 4.061936 5.638748 7.863130 38 H 7.843510 10.074819 5.828195 3.484071 8.845390 39 H 6.469924 8.421432 4.882162 3.491921 7.237481 40 H 4.998439 7.006797 2.506831 5.654739 6.018180 41 H 4.117809 4.243179 4.925849 10.643938 4.387590 42 H 7.088817 6.052975 8.276888 14.854379 7.027344 43 H 6.715091 6.067567 7.428302 14.636068 6.969925 44 H 3.253482 3.987847 4.073573 10.907106 4.125943 45 H 2.493570 4.192361 2.731828 9.150006 3.735656 46 H 5.545347 6.777703 2.969525 9.596993 6.505680 47 H 6.583909 7.818463 3.478062 10.542538 7.646815 48 H 6.031326 6.808044 4.165789 11.286691 6.877371 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304482 1.554917 0.000000 14 C 4.747945 2.550066 1.563621 0.000000 15 C 5.799706 3.915501 2.550965 1.532844 0.000000 16 C 5.398731 2.952755 2.506777 1.501490 2.481854 17 C 7.141623 4.730459 4.785792 3.914222 4.695533 18 C 6.566826 4.325565 4.233961 3.664355 4.352303 19 C 10.168275 8.881946 8.869431 8.898380 9.239714 20 C 7.240465 5.290683 5.234961 4.919603 5.472063 21 C 8.214318 6.311708 6.468876 6.131901 6.771906 22 C 9.070923 7.388801 7.531702 7.326862 7.879883 23 C 9.062125 7.593183 7.570580 7.521992 7.913409 24 C 8.184717 6.767063 6.547791 6.575102 6.839240 25 C 7.230978 5.576248 5.297602 5.214782 5.531569 26 C 3.193796 2.500452 1.520114 2.535437 3.005743 27 C 3.505113 3.549001 2.527358 3.634966 3.696358 28 C 4.156143 4.682091 3.803577 4.789683 4.712239 29 C 4.521105 5.038484 4.344063 5.138028 5.153408 30 C 4.278031 4.361743 3.843319 4.427368 4.680971 31 C 3.628790 3.091623 2.556942 3.118312 3.634106 32 H 3.125423 4.440456 5.149206 6.560719 7.512408 33 H 1.080963 2.858894 3.495415 4.821513 5.815153 34 H 4.214362 2.624525 1.921547 2.517788 3.106535 35 H 4.912295 2.756891 2.171559 1.093881 2.160371 36 H 8.065652 5.686026 5.845247 4.953063 5.700546 37 H 8.463858 6.450890 6.754163 6.297771 7.059295 38 H 9.905033 8.243455 8.491646 8.262092 8.867516 39 H 8.432136 7.239375 6.898416 7.053073 7.174326 40 H 6.692670 5.108526 4.589611 4.584167 4.740952 41 H 3.752445 3.784677 2.716770 3.877905 3.845847 42 H 5.346435 6.082799 5.428270 6.192987 6.127210 43 H 4.971292 5.045120 4.692805 5.099419 5.394182 44 H 2.759325 1.091473 2.191813 2.837918 4.246135 45 H 3.315819 1.091662 2.183802 2.738453 4.175359 46 H 5.931390 4.199338 2.760645 2.162451 1.092022 47 H 6.775667 4.719244 3.508386 2.175931 1.093365 48 H 5.771011 4.235980 2.811622 2.171066 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227173 1.371371 0.000000 19 C 7.729215 6.613701 5.696834 0.000000 20 C 3.589507 2.535926 1.466914 4.230061 0.000000 21 C 4.716847 3.035188 2.501113 3.718732 1.401991 22 C 5.971356 4.412315 3.772102 2.452293 2.423573 23 C 6.315936 5.208466 4.266771 1.430084 2.799981 24 C 5.529564 4.940528 3.758801 2.454026 2.423173 25 C 4.145785 3.758334 2.480798 3.721035 1.401734 26 C 3.851063 6.218785 5.724719 10.231731 6.719578 27 C 4.874147 7.224936 6.535454 10.465396 7.335719 28 C 6.135545 8.525110 7.894917 11.801521 8.721270 29 C 6.577774 8.975228 8.533360 12.848365 9.512125 30 C 5.862279 8.192171 7.935047 12.667390 9.052130 31 C 4.509434 6.819350 6.573086 11.425822 7.716628 32 H 6.665940 7.782190 6.864849 8.550942 6.898188 33 H 5.689762 7.585129 7.137732 11.103498 7.960026 34 H 2.467167 4.186747 3.162333 7.043122 3.747553 35 H 2.120441 4.265966 4.329849 9.786930 5.693145 36 H 3.493606 1.080797 2.212838 6.609939 2.938627 37 H 4.823123 2.750168 2.726429 4.587033 2.160783 38 H 6.864276 5.083167 4.650571 2.668671 3.409653 39 H 6.173593 5.880685 4.631053 2.672180 3.408917 40 H 3.759002 4.020654 2.676385 4.598844 2.149726 41 H 4.895935 7.126896 6.261153 9.699899 6.873254 42 H 7.646583 10.047234 9.614140 13.865799 10.585804 43 H 6.504008 8.748083 8.633417 13.560322 9.826083 44 H 3.391651 5.112424 4.976478 9.815064 6.079800 45 H 2.538746 3.853197 3.471874 8.057154 4.408248 46 H 2.756642 4.808644 4.181846 8.534916 5.064992 47 H 2.706457 4.536258 4.425361 9.435299 5.600357 48 H 3.435118 5.728720 5.403577 10.204519 6.512104 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788964 2.426258 1.401216 0.000000 25 C 2.415493 2.790306 2.412757 1.386607 0.000000 26 C 7.977781 9.013831 8.974008 7.876648 6.673354 27 C 8.649444 9.548771 9.308965 8.101314 7.027926 28 C 10.035850 10.934127 10.670820 9.443605 8.396095 29 C 10.790355 11.789687 11.654260 10.481776 9.351266 30 C 10.267241 11.368877 11.396627 10.316568 9.094488 31 C 8.909138 10.036547 10.125050 9.094801 7.838766 32 H 7.637540 8.050534 7.774437 7.037906 6.570326 33 H 8.969319 9.909166 9.949239 9.046416 8.012599 34 H 5.062188 5.946325 5.793373 4.685998 3.506290 35 H 6.795012 8.062311 8.387261 7.526999 6.153199 36 H 2.940845 4.260745 5.276861 5.282716 4.283752 37 H 1.085929 2.137001 3.392371 3.874570 3.402977 38 H 2.151541 1.085307 2.155651 3.407179 3.875541 39 H 3.874258 3.407505 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398650 2.147603 1.084771 41 H 8.203508 8.986711 8.614962 7.356403 6.386339 42 H 11.869557 12.856762 12.692677 11.500950 10.393458 43 H 10.994692 12.149167 12.260695 11.226596 9.971190 44 H 7.023249 8.176554 8.499307 7.738076 6.511359 45 H 5.323996 6.427924 6.746780 6.049141 4.863924 46 H 6.429748 7.408176 7.271780 6.102313 4.875119 47 H 6.816310 7.963445 8.094829 7.108410 5.797693 48 H 7.826348 8.919487 8.902250 7.776667 6.499609 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824716 2.430123 1.388411 0.000000 30 C 2.443735 2.789184 2.387844 1.391755 0.000000 31 C 1.396328 2.383401 2.729625 2.396937 1.386204 32 H 5.571742 5.487040 6.306017 7.116127 7.182278 33 H 2.989687 3.377297 3.751435 3.807649 3.456815 34 H 3.193771 3.607910 4.995369 5.875810 5.633250 35 H 2.757399 4.045360 5.007734 5.056978 4.096268 36 H 7.272929 8.300260 9.595778 10.015749 9.188110 37 H 8.272701 9.085558 10.457666 11.096913 10.449089 38 H 9.988068 10.565895 11.951602 12.777850 12.312832 39 H 8.109146 8.148814 9.437169 10.568847 10.545615 40 H 5.865001 6.108125 7.455227 8.457923 8.289907 41 H 2.145092 1.082990 2.151097 3.407640 3.872056 42 H 3.909121 3.405645 2.147492 1.084667 2.166723 43 H 3.411419 3.873662 3.386640 2.167079 1.085047 44 H 2.710931 3.937423 4.861373 4.910288 3.989764 45 H 3.451610 4.469098 5.685099 6.099214 5.399131 46 H 3.329097 3.690556 4.798814 5.504731 5.269215 47 H 4.014897 4.757375 5.694853 6.019750 5.451117 48 H 2.667901 3.212587 3.980613 4.301514 3.905599 31 32 33 34 35 31 C 0.000000 32 H 6.463223 0.000000 33 H 3.022988 4.157386 0.000000 34 H 4.431253 4.799165 4.799973 0.000000 35 H 2.815214 7.094613 4.787518 3.516011 0.000000 36 H 7.817523 8.578199 8.520025 5.223944 5.213502 37 H 9.068673 8.101981 9.159387 5.588595 6.807721 38 H 10.966636 8.793056 10.751294 6.967099 8.936023 39 H 9.400877 7.095905 9.311210 4.981577 8.066571 40 H 7.091099 6.243761 7.425313 2.739022 5.604148 41 H 3.370406 5.085634 3.914634 3.164283 4.529149 42 H 3.392301 7.889353 4.569814 6.930125 6.067631 43 H 2.136289 7.998836 4.033199 6.554386 4.565225 44 H 2.766995 5.160440 2.733275 3.624065 2.602090 45 H 4.082611 4.580852 3.813158 2.537069 3.036815 46 H 4.264414 7.233943 6.100470 2.668734 3.062565 47 H 4.444763 8.478898 6.765361 3.927181 2.525932 48 H 3.092332 7.761321 5.618313 3.761687 2.483238 36 37 38 39 40 36 H 0.000000 37 H 2.330106 0.000000 38 H 4.730951 2.467673 0.000000 39 H 6.296731 4.959804 4.299662 0.000000 40 H 4.747307 4.296782 4.960287 2.483222 0.000000 41 H 8.202118 8.751399 10.024823 7.301869 5.424860 42 H 11.084171 12.181486 13.849034 11.546626 9.480916 43 H 9.694794 11.092374 13.061834 11.508241 9.207563 44 H 6.001971 7.022083 8.978130 8.264032 6.083192 45 H 4.754668 5.406763 7.239488 6.639388 4.575124 46 H 5.824395 6.875267 8.441156 6.322114 3.977004 47 H 5.435265 7.019081 8.906654 7.513707 5.112034 48 H 6.733191 8.117072 9.917743 8.033269 5.644190 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956567 2.528136 0.000000 44 H 4.423505 5.905084 4.471715 0.000000 45 H 4.544806 7.154026 6.047043 1.775758 0.000000 46 H 3.528893 6.471453 6.104511 4.764024 4.385210 47 H 4.924768 6.946334 6.032755 4.946501 4.832056 48 H 3.566258 5.209164 4.607194 4.432591 4.734091 46 47 48 46 H 0.000000 47 H 1.777620 0.000000 48 H 1.772246 1.774837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343088 0.0740523 0.0660916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2708962513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2165342899 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000016 0.000023 -0.000043 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000364 0.000000334 0.000000293 2 9 0.000000902 -0.000000994 -0.000000761 3 9 0.000000186 0.000001165 0.000001157 4 8 -0.000000238 -0.000002178 0.000005283 5 7 0.000001777 -0.000001317 0.000000979 6 7 -0.000001453 0.000001797 0.000001033 7 7 -0.000000771 0.000001541 0.000001853 8 7 0.000002339 0.000002065 -0.000001619 9 7 -0.000000179 0.000000152 0.000000598 10 6 0.000000409 0.000000502 -0.000000133 11 6 -0.000001905 0.000000661 0.000002090 12 6 -0.000001808 -0.000003276 -0.000002493 13 6 0.000000445 0.000005001 0.000001577 14 6 0.000000367 -0.000000533 0.000000974 15 6 0.000002428 -0.000002005 0.000000117 16 6 -0.000000120 -0.000002486 -0.000001455 17 6 -0.000000084 -0.000002683 -0.000001933 18 6 -0.000000331 0.000000094 0.000000584 19 6 -0.000000613 0.000001074 0.000000399 20 6 -0.000001033 0.000000036 -0.000000127 21 6 -0.000000670 -0.000000320 -0.000000842 22 6 -0.000000722 -0.000000249 -0.000000420 23 6 0.000000381 -0.000000516 0.000000917 24 6 -0.000000829 0.000000717 -0.000000575 25 6 0.000001025 -0.000000581 0.000000303 26 6 -0.000000842 -0.000000799 -0.000001448 27 6 -0.000000115 0.000001250 -0.000000632 28 6 0.000002766 0.000000317 -0.000000414 29 6 -0.000000240 0.000000527 0.000000636 30 6 0.000001310 -0.000000767 0.000000373 31 6 -0.000001122 -0.000000333 0.000001246 32 1 -0.000001216 0.000000920 0.000001265 33 1 -0.000000671 0.000000661 -0.000000423 34 1 0.000000145 0.000001169 -0.000002893 35 1 -0.000000674 0.000000620 -0.000000967 36 1 -0.000000601 -0.000001156 -0.000000943 37 1 -0.000000849 -0.000000560 -0.000000418 38 1 -0.000000790 -0.000000400 0.000000098 39 1 0.000000708 0.000000552 0.000000395 40 1 0.000000269 0.000000303 -0.000000048 41 1 0.000000873 0.000000513 0.000000625 42 1 0.000001050 0.000000940 -0.000000164 43 1 0.000000046 0.000000091 -0.000000818 44 1 -0.000000889 -0.000000836 -0.000000326 45 1 -0.000000453 -0.000000658 -0.000000225 46 1 0.000000707 0.000000415 -0.000000306 47 1 0.000000501 -0.000000730 -0.000000754 48 1 0.000000948 -0.000000039 -0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001237 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 0.000000729 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.57D-10 DEPred=-7.71D-10 R= 5.92D-01 Trust test= 5.92D-01 RLast= 3.49D-04 DXMaxT set to 7.10D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00212 0.00302 0.00367 0.00436 0.00492 Eigenvalues --- 0.00818 0.00936 0.01046 0.01338 0.01644 Eigenvalues --- 0.01773 0.01835 0.01937 0.01988 0.02121 Eigenvalues --- 0.02149 0.02154 0.02167 0.02177 0.02180 Eigenvalues --- 0.02197 0.02212 0.02218 0.02227 0.02252 Eigenvalues --- 0.02263 0.02287 0.02327 0.02348 0.02377 Eigenvalues --- 0.02382 0.02455 0.02501 0.02941 0.04502 Eigenvalues --- 0.04679 0.05123 0.05266 0.05443 0.05603 Eigenvalues --- 0.05661 0.05718 0.05841 0.06624 0.07221 Eigenvalues --- 0.07464 0.08769 0.09000 0.09395 0.12511 Eigenvalues --- 0.15152 0.15805 0.15927 0.15952 0.15989 Eigenvalues --- 0.15994 0.15999 0.16000 0.16003 0.16007 Eigenvalues --- 0.16009 0.16016 0.16078 0.17203 0.18031 Eigenvalues --- 0.18481 0.19696 0.20301 0.22047 0.22406 Eigenvalues --- 0.22926 0.22991 0.23341 0.23436 0.23521 Eigenvalues --- 0.23866 0.24254 0.24747 0.24921 0.24988 Eigenvalues --- 0.25023 0.25190 0.25769 0.25824 0.25996 Eigenvalues --- 0.27809 0.28695 0.29877 0.30704 0.31583 Eigenvalues --- 0.32089 0.33241 0.34671 0.35775 0.36962 Eigenvalues --- 0.37275 0.39014 0.39050 0.42029 0.42581 Eigenvalues --- 0.42776 0.44764 0.45834 0.45838 0.46101 Eigenvalues --- 0.46643 0.46689 0.47212 0.47344 0.47665 Eigenvalues --- 0.47881 0.48515 0.48945 0.49653 0.49861 Eigenvalues --- 0.49987 0.50573 0.50746 0.51796 0.52136 Eigenvalues --- 0.52662 0.54374 0.54870 0.58723 0.59521 Eigenvalues --- 0.61244 0.61567 0.62011 0.62955 0.63717 Eigenvalues --- 0.64985 0.66285 0.67620 0.67934 0.74783 Eigenvalues --- 0.78628 1.12868 1.38389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.69914234D-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= 2.12409486D-03 Quartic linear search produced a step of -0.29202. Iteration 1 RMS(Cart)= 0.00005945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 0.00001 0.00001 3.28635 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56617 -0.00000 -0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 -0.00000 0.00000 -0.00000 2.53480 R5 2.64696 0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00001 -0.00001 1.84223 R7 2.54866 0.00000 -0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00000 0.00000 -0.00000 -0.00000 2.71773 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 -0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04272 0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93837 -0.00000 -0.00000 -0.00000 -0.00001 2.93836 R19 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95481 R22 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83741 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 -0.00000 0.00000 2.06578 R29 2.59152 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 -0.00000 0.00000 2.04241 R31 2.77207 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64889 0.00000 0.00000 0.00000 0.00000 2.64889 R35 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R36 2.05211 0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61954 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00000 -0.00000 0.00001 0.00000 2.10058 A5 2.26117 0.00000 -0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 0.00000 1.78328 A8 1.96359 -0.00000 -0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14819 0.00000 0.00000 -0.00000 0.00000 2.14819 A12 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A13 2.14362 0.00000 0.00000 -0.00000 -0.00000 2.14362 A14 2.21139 -0.00000 -0.00000 0.00000 -0.00000 2.21139 A15 1.94109 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 -0.00000 0.00001 0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00001 -0.00001 1.93055 A19 1.91935 -0.00000 -0.00000 -0.00001 -0.00001 1.91935 A20 1.89994 0.00000 -0.00000 0.00001 0.00000 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A22 1.92891 -0.00000 -0.00000 -0.00000 -0.00001 1.92890 A23 1.86860 0.00000 0.00001 0.00000 0.00001 1.86861 A24 1.91484 -0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89899 0.00000 0.00000 -0.00000 0.00000 1.89899 A26 1.93038 -0.00000 -0.00000 0.00001 0.00000 1.93038 A27 1.93621 0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 -0.00000 -0.00001 -0.00001 1.91500 A29 1.89021 0.00000 -0.00000 0.00001 0.00001 1.89022 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89461 0.00000 0.00000 0.00000 0.00001 1.89462 A33 1.91639 -0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89181 0.00000 0.00000 -0.00000 0.00000 1.89182 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 -0.00000 0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 -0.00000 0.00001 0.00000 2.11199 A44 2.24384 -0.00000 0.00000 -0.00001 -0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 -0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A50 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 -0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 -0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 -0.00000 0.00000 0.00000 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 -0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13707 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 -0.00000 0.00000 2.09471 A70 2.08447 -0.00000 -0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08172 0.00000 0.00000 -0.00000 0.00000 2.08172 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 -0.00000 0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 0.00000 0.00000 2.14434 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14224 -0.00000 -0.00001 0.00002 0.00001 3.14226 D1 -0.00076 -0.00000 -0.00001 -0.00002 -0.00003 -0.00079 D2 -3.14070 -0.00000 0.00000 0.00001 0.00001 -3.14069 D3 0.00838 0.00000 0.00001 0.00001 0.00002 0.00840 D4 -3.10464 0.00000 -0.00000 0.00001 0.00001 -3.10463 D5 1.18931 -0.00000 0.00000 -0.00001 -0.00000 1.18930 D6 -0.92879 0.00000 0.00001 -0.00000 0.00001 -0.92878 D7 -3.03232 0.00000 0.00001 -0.00001 0.00001 -3.03232 D8 0.01235 -0.00000 -0.00000 -0.00001 -0.00001 0.01233 D9 3.04802 0.00000 -0.00002 0.00004 0.00003 3.04805 D10 -0.01517 0.00000 0.00000 0.00000 0.00001 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03816 -0.00000 0.00002 -0.00006 -0.00004 -3.03820 D13 0.10640 -0.00000 0.00002 -0.00006 -0.00005 0.10636 D14 -1.58725 0.00000 -0.00000 0.00001 0.00000 -1.58724 D15 2.55583 -0.00000 -0.00001 0.00002 0.00001 2.55584 D16 0.50356 -0.00000 -0.00000 0.00000 -0.00000 0.50356 D17 1.42493 0.00000 -0.00002 0.00007 0.00005 1.42499 D18 -0.71517 0.00000 -0.00002 0.00008 0.00006 -0.71511 D19 -2.76744 0.00000 -0.00002 0.00007 0.00005 -2.76739 D20 -0.00607 0.00000 0.00000 0.00001 0.00001 -0.00606 D21 3.12777 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 -0.00001 -0.00001 -0.00260 D23 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 -0.00000 0.00000 0.00000 0.01047 D25 -3.13424 0.00000 -0.00000 0.00001 0.00001 -3.13423 D26 -0.00716 0.00000 0.00001 0.00002 0.00003 -0.00713 D27 3.13277 0.00000 -0.00000 -0.00001 -0.00001 3.13276 D28 0.01400 -0.00000 -0.00000 -0.00001 -0.00001 0.01399 D29 -3.14045 -0.00000 -0.00000 -0.00001 -0.00001 -3.14046 D30 0.88131 0.00000 -0.00002 0.00002 0.00001 0.88131 D31 3.00778 -0.00000 -0.00002 0.00002 -0.00001 3.00777 D32 -1.16143 -0.00000 -0.00003 0.00002 -0.00000 -1.16143 D33 3.01113 0.00000 -0.00001 0.00002 0.00001 3.01114 D34 -1.14559 0.00000 -0.00002 0.00001 -0.00000 -1.14559 D35 0.96840 -0.00000 -0.00002 0.00002 0.00000 0.96840 D36 -1.17290 0.00000 -0.00001 0.00002 0.00001 -1.17289 D37 0.95357 -0.00000 -0.00002 0.00001 -0.00001 0.95357 D38 3.06756 -0.00000 -0.00002 0.00002 -0.00000 3.06755 D39 -1.02053 -0.00000 0.00000 0.00001 0.00001 -1.02053 D40 1.09889 -0.00000 -0.00000 -0.00000 -0.00001 1.09889 D41 -3.11900 -0.00000 -0.00000 -0.00000 -0.00000 -3.11900 D42 3.14063 0.00000 0.00000 0.00001 0.00002 3.14065 D43 -1.02313 0.00000 0.00000 0.00000 0.00001 -1.02312 D44 1.04217 0.00000 0.00000 0.00001 0.00001 1.04218 D45 1.04568 0.00000 0.00000 0.00001 0.00001 1.04569 D46 -3.11808 -0.00000 0.00000 -0.00000 0.00000 -3.11808 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05278 D48 -0.04907 -0.00000 0.00000 -0.00003 -0.00003 -0.04910 D49 3.13923 -0.00000 0.00000 -0.00003 -0.00003 3.13921 D50 2.02709 0.00000 0.00001 -0.00003 -0.00003 2.02706 D51 -1.06779 0.00000 0.00001 -0.00003 -0.00002 -1.06782 D52 -2.15166 -0.00000 0.00000 -0.00003 -0.00003 -2.15169 D53 1.03664 -0.00000 0.00000 -0.00003 -0.00002 1.03662 D54 0.99810 -0.00000 -0.00000 -0.00001 -0.00001 0.99809 D55 3.09735 -0.00000 -0.00000 -0.00001 -0.00001 3.09734 D56 -1.08688 -0.00000 -0.00000 -0.00001 -0.00001 -1.08689 D57 -1.12103 0.00000 0.00000 0.00001 0.00001 -1.12102 D58 0.97821 0.00000 0.00000 0.00001 0.00001 0.97822 D59 3.07717 0.00000 0.00000 0.00001 0.00001 3.07718 D60 3.08378 -0.00000 -0.00000 0.00000 0.00000 3.08378 D61 -1.10016 -0.00000 -0.00000 0.00000 0.00000 -1.10016 D62 0.99880 -0.00000 -0.00000 0.00000 -0.00000 0.99880 D63 2.33911 -0.00000 0.00001 0.00001 0.00002 2.33912 D64 -0.80067 0.00000 0.00001 0.00004 0.00006 -0.80061 D65 -1.81227 -0.00000 0.00000 0.00000 0.00001 -1.81227 D66 1.33114 0.00000 0.00001 0.00003 0.00005 1.33118 D67 0.27654 0.00000 0.00001 0.00001 0.00001 0.27655 D68 -2.86323 0.00000 0.00002 0.00004 0.00005 -2.86318 D69 -0.01427 -0.00000 -0.00001 -0.00001 -0.00001 -0.01428 D70 3.14129 -0.00000 -0.00000 -0.00000 -0.00001 3.14128 D71 3.09600 0.00000 0.00000 -0.00001 -0.00000 3.09600 D72 -0.03163 0.00000 0.00000 -0.00000 0.00000 -0.03163 D73 2.84888 -0.00000 0.00002 -0.00007 -0.00004 2.84884 D74 -0.29216 -0.00000 0.00003 -0.00007 -0.00005 -0.29221 D75 -0.30734 -0.00000 0.00002 -0.00007 -0.00005 -0.30738 D76 2.83480 -0.00000 0.00002 -0.00007 -0.00005 2.83475 D77 3.12863 -0.00000 0.00000 -0.00001 -0.00001 3.12863 D78 -0.03684 -0.00000 0.00001 -0.00002 -0.00001 -0.03685 D79 -0.01350 -0.00000 0.00000 -0.00001 -0.00000 -0.01351 D80 3.10421 -0.00000 0.00000 -0.00001 -0.00001 3.10420 D81 -3.13202 0.00000 -0.00000 0.00001 0.00001 -3.13201 D82 0.00312 0.00000 -0.00000 0.00001 0.00001 0.00312 D83 0.01011 0.00000 -0.00000 0.00001 0.00000 0.01011 D84 -3.13794 0.00000 -0.00000 0.00001 0.00000 -3.13794 D85 0.00699 0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11092 0.00000 -0.00000 0.00001 0.00000 -3.11092 D88 0.01944 0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 -0.00000 0.00001 0.00000 3.14119 D90 0.00305 0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01071 0.00000 -0.00000 0.00001 0.00001 0.01072 D92 -3.12743 0.00000 -0.00000 0.00001 0.00000 -3.12743 D93 3.13866 -0.00000 0.00000 -0.00001 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00001 -0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13731 -0.00000 0.00000 -0.00001 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 0.00000 0.00414 D101 -3.09798 0.00000 -0.00000 0.00001 0.00001 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00001 -0.00001 -0.03499 D106 3.09508 -0.00000 0.00000 -0.00001 -0.00001 3.09508 D107 -3.13114 -0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 -0.00000 0.00000 -0.00000 0.00224 D111 0.01478 0.00000 -0.00000 0.00001 0.00000 0.01479 D112 -3.12440 0.00000 -0.00000 0.00001 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00001 -0.00001 -0.00148 D115 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00001 -0.00001 3.13770 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 -0.00000 0.00001 0.00001 -3.13950 D120 0.00201 0.00000 -0.00000 0.00001 0.00001 0.00201 D121 3.13171 -0.00000 -0.00000 0.00000 0.00000 3.13171 D122 0.00144 -0.00000 -0.00000 0.00000 0.00000 0.00145 D123 -0.00981 0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.089636D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959917 6.679565 2 9 0 -2.064887 10.775428 2.823040 3 9 0 2.419983 9.554967 0.018298 4 8 0 1.044832 8.400282 4.454240 5 7 0 1.092550 11.115090 5.123301 6 7 0 2.056451 10.808913 6.015559 7 7 0 2.800402 12.353771 4.535324 8 7 0 -0.522666 7.364116 6.467365 9 7 0 3.819514 4.317063 11.938795 10 6 0 3.054241 11.579961 5.621901 11 6 0 1.557302 12.026456 4.245343 12 6 0 -0.153859 10.397614 5.125041 13 6 0 -0.095318 9.165668 4.178130 14 6 0 -1.388823 8.304625 4.352350 15 6 0 -1.360954 7.081299 3.429144 16 6 0 -1.512535 7.859437 5.780975 17 6 0 -2.201507 7.289118 8.044151 18 6 0 -0.883920 7.042041 7.755057 19 6 0 3.024907 4.784687 11.230588 20 6 0 0.118501 6.472702 8.662161 21 6 0 -0.083108 6.450222 10.049398 22 6 0 0.864712 5.895743 10.894646 23 6 0 2.044326 5.357287 10.361260 24 6 0 2.261057 5.385515 8.977195 25 6 0 1.304656 5.939029 8.139580 26 6 0 0.032411 9.655118 2.744648 27 6 0 1.175289 9.360392 2.002082 28 6 0 1.310906 9.852762 0.711483 29 6 0 0.338033 10.644892 0.116728 30 6 0 -0.807293 10.946610 0.847602 31 6 0 -0.939701 10.451094 2.135427 32 1 0 4.000609 11.588716 6.144529 33 1 0 0.960604 12.412986 3.431076 34 1 0 0.909646 8.007543 5.336196 35 1 0 -2.252731 8.928860 4.106246 36 1 0 -2.738875 7.090601 8.960638 37 1 0 -0.979804 6.890182 10.475560 38 1 0 0.707520 5.883365 11.968438 39 1 0 3.177472 4.971107 8.569289 40 1 0 1.464485 5.958363 7.066822 41 1 0 1.957832 8.757794 2.446346 42 1 0 0.481292 11.014278 -0.892991 43 1 0 -1.600136 11.560984 0.433751 44 1 0 -0.963112 11.069039 4.832444 45 1 0 -0.321227 10.070198 6.152909 46 1 0 -0.468341 6.485568 3.631282 47 1 0 -2.245134 6.457299 3.585020 48 1 0 -1.336910 7.394310 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865253 0.000000 3 F 8.733373 5.428642 0.000000 4 O 4.635831 4.239397 4.785595 0.000000 5 N 5.395380 3.921221 5.500648 2.796445 0.000000 6 N 5.840010 5.213322 6.137725 3.043451 1.348693 7 N 7.584578 5.393896 5.327433 4.326509 2.190162 8 N 2.554909 5.224615 7.419534 2.753790 4.299445 9 N 9.349285 12.626703 13.095517 8.966052 10.005022 10 C 7.131175 5.889513 5.991932 3.938466 2.076762 11 C 6.573694 4.087575 4.971960 3.668160 1.348107 12 C 4.055658 3.015622 5.780445 2.424082 1.438162 13 C 4.017075 2.882152 4.876730 1.400712 2.470753 14 C 2.850330 2.983408 5.903759 2.437665 3.827570 15 C 3.743969 3.809131 5.661130 2.928881 5.016106 16 C 1.739060 4.190165 7.179692 2.931359 4.221170 17 C 1.716554 6.279573 9.534494 4.965971 5.832687 18 C 2.543373 6.297432 8.779978 4.057129 5.236631 19 C 8.189626 11.510076 12.199875 7.931716 9.005940 20 C 3.981887 7.574693 9.461160 4.720196 5.918113 21 C 4.704453 8.651885 10.794808 6.031648 6.885463 22 C 6.078544 9.876472 11.580317 6.912596 7.784723 23 C 6.764183 10.152175 11.168640 6.719501 7.841836 24 C 6.290064 9.254111 9.882885 5.570021 7.003280 25 C 4.972822 7.937895 8.959587 4.439258 5.994542 26 C 5.247952 2.379054 3.625399 2.349961 2.985532 27 C 6.423160 3.629744 2.350005 2.636648 3.581595 28 C 7.600527 4.087293 1.341357 4.023521 4.594050 29 C 7.836415 3.621489 2.352050 4.934759 5.084895 30 C 6.908803 2.348020 3.611056 4.787692 4.681815 31 C 5.576018 1.357957 4.070965 3.677105 3.674007 32 H 7.901630 6.963043 6.645692 4.664741 3.118339 33 H 6.786272 3.493551 4.684561 4.141950 2.136720 34 H 4.132437 4.777551 5.740704 0.974867 3.120197 35 H 2.848917 2.256483 6.239999 3.357740 4.123701 36 H 2.454828 7.190433 10.613782 6.028211 6.752887 37 H 4.430266 8.650642 11.314326 6.529614 7.126793 38 H 6.783476 10.735774 12.618203 7.931698 8.624100 39 H 7.116262 9.705248 9.731650 5.765503 7.346445 40 H 4.906164 7.325999 7.970585 3.600647 5.523354 41 H 6.566397 4.516083 2.597015 2.234507 3.670374 42 H 8.875730 4.510982 2.592018 5.978581 6.048105 43 H 7.343845 2.557693 4.511991 5.757624 5.425980 44 H 4.149637 2.310372 6.075669 3.361122 2.076647 45 H 3.449067 3.824360 6.738928 2.745944 2.037316 46 H 4.226723 4.648130 5.551332 2.575477 5.108324 47 H 3.521500 4.388546 6.639305 3.918495 5.933082 48 H 4.641996 3.486603 4.936589 3.313417 5.221212 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326962 6.298589 0.000000 9 N 8.963104 10.974455 7.620735 0.000000 10 C 1.321009 1.357890 5.593069 9.656008 0.000000 11 C 2.205726 1.317771 5.567859 11.123918 2.082089 12 C 2.418194 3.591932 3.337658 9.959320 3.454956 13 C 3.272080 4.321664 2.944285 9.953029 4.222914 14 C 4.572487 5.829123 2.471451 10.029036 5.663956 15 C 5.680080 6.807311 3.164411 10.338878 6.673836 16 C 4.635957 6.352331 1.302426 8.882448 5.892626 17 C 5.885096 7.936100 2.304428 7.762348 7.204271 18 C 5.085368 7.221869 1.375641 6.859407 6.375907 19 C 8.026564 10.107819 6.475108 1.162596 8.811015 20 C 5.437175 7.668791 2.454149 5.392643 6.629166 21 C 6.312509 8.577386 3.722818 4.832250 7.467257 22 C 7.026021 9.267902 4.866390 3.509035 8.056439 23 C 6.971764 9.135863 5.077325 2.592677 7.886896 24 C 6.182750 8.281166 4.238304 3.513041 7.089309 25 C 5.365858 7.508451 2.857671 4.836250 6.420271 26 C 4.015823 4.260401 4.406293 11.285801 4.595112 27 C 4.356909 4.244835 5.177540 11.452745 4.643278 28 C 5.440890 4.805768 6.533416 12.766738 5.489502 29 C 6.146224 5.339243 7.199644 13.853642 6.209595 30 C 5.909972 5.347416 6.670608 13.724897 6.173046 31 C 4.915321 4.834051 5.335639 12.505298 5.420462 32 H 2.098685 2.148337 6.197700 9.299637 1.081125 33 H 3.233185 2.146561 6.075378 12.087126 3.142763 34 H 3.102317 4.806876 1.935215 8.104399 4.176492 35 H 5.074360 6.119500 3.319101 10.931132 6.122867 36 H 6.744960 8.829947 3.347059 7.718444 8.053677 37 H 6.668352 8.912193 4.061923 5.638745 7.862923 38 H 7.843304 10.074597 5.828189 3.484062 8.845160 39 H 6.469792 8.421329 4.882172 3.491928 7.237350 40 H 4.998341 7.006740 2.506842 5.654746 6.018097 41 H 4.117778 4.243207 4.925830 10.643897 4.387583 42 H 7.088820 6.053025 8.276862 14.854331 7.027366 43 H 6.715119 6.067631 7.428267 14.636019 6.969970 44 H 3.253489 3.987838 4.073501 10.907012 4.125943 45 H 2.493575 4.192357 2.731728 9.149905 3.735657 46 H 5.545328 6.777742 2.969539 9.597024 6.505689 47 H 6.583897 7.818497 3.478093 10.542586 7.646825 48 H 6.031331 6.808104 4.165798 11.286714 6.877401 11 12 13 14 15 11 C 0.000000 12 C 2.520926 0.000000 13 C 3.304508 1.554914 0.000000 14 C 4.747960 2.550057 1.563619 0.000000 15 C 5.799739 3.915494 2.550963 1.532845 0.000000 16 C 5.398714 2.952727 2.506762 1.501488 2.481851 17 C 7.141566 4.730414 4.785770 3.914218 4.695531 18 C 6.566738 4.325488 4.233922 3.664350 4.352312 19 C 10.168123 8.881848 8.869383 8.898378 9.239737 20 C 7.240346 5.290589 5.234913 4.919597 5.472079 21 C 8.214158 6.311593 6.468817 6.131889 6.771921 22 C 9.070753 7.388686 7.531643 7.326852 7.879902 23 C 9.061978 7.593083 7.570531 7.521989 7.913431 24 C 8.184607 6.766982 6.547754 6.575105 6.839262 25 C 7.230884 5.576173 5.297567 5.214785 5.531588 26 C 3.193840 2.500453 1.520114 2.535437 3.005752 27 C 3.505146 3.548991 2.527360 3.634980 3.696391 28 C 4.156178 4.682082 3.803578 4.789695 4.712274 29 C 4.521150 5.038482 4.344063 5.138032 5.153431 30 C 4.278086 4.361749 3.843316 4.427361 4.680976 31 C 3.628847 3.091634 2.556940 3.118299 3.634100 32 H 3.125424 4.440461 5.149223 6.560727 7.512422 33 H 1.080965 2.858893 3.495444 4.821533 5.815198 34 H 4.214390 2.624514 1.921542 2.517771 3.106509 35 H 4.912311 2.756890 2.171561 1.093880 2.160374 36 H 8.065594 5.685987 5.845227 4.953061 5.700542 37 H 8.463677 6.450762 6.754094 6.297750 7.059305 38 H 9.904842 8.243331 8.491582 8.262079 8.867535 39 H 8.432046 7.239309 6.898389 7.053082 7.174351 40 H 6.692616 5.108474 4.589589 4.584175 4.740969 41 H 3.752461 3.784661 2.716774 3.877926 3.845890 42 H 5.346473 6.082795 5.428269 6.192992 6.127238 43 H 4.971349 5.045131 4.692802 5.099407 5.394180 44 H 2.759316 1.091473 2.191806 2.837905 4.246128 45 H 3.315814 1.091662 2.183794 2.738434 4.175338 46 H 5.931419 4.199324 2.760639 2.162451 1.092022 47 H 6.775696 4.719235 3.508384 2.175931 1.093365 48 H 5.771064 4.235984 2.811626 2.171067 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227171 1.371371 0.000000 19 C 7.729213 6.613694 5.696832 0.000000 20 C 3.589505 2.535924 1.466913 4.230060 0.000000 21 C 4.716840 3.035189 2.501110 3.718733 1.401991 22 C 5.971350 4.412314 3.772099 2.452293 2.423572 23 C 6.315934 5.208460 4.266769 1.430084 2.799980 24 C 5.529566 4.940521 3.758800 2.454026 2.423172 25 C 4.145787 3.758327 2.480798 3.721035 1.401735 26 C 3.851053 6.218768 5.724686 10.231681 6.719534 27 C 4.874146 7.224925 6.535428 10.465347 7.335681 28 C 6.135545 8.525101 7.894894 11.801473 8.721234 29 C 6.577770 8.975217 8.533333 12.848314 9.512086 30 C 5.862267 8.192155 7.935015 12.667338 9.052087 31 C 4.509418 6.819331 6.573051 11.425771 7.716583 32 H 6.665917 7.782118 6.864742 8.550719 6.898031 33 H 5.689750 7.585080 7.137656 11.103364 7.959922 34 H 2.467128 4.186696 3.162271 7.043080 3.747491 35 H 2.120442 4.265968 4.329844 9.786924 5.693138 36 H 3.493605 1.080797 2.212835 6.609923 2.938619 37 H 4.823110 2.750174 2.726425 4.587035 2.160783 38 H 6.864270 5.083169 4.650570 2.668670 3.409653 39 H 6.173597 5.880677 4.631053 2.672180 3.408917 40 H 3.759006 4.020643 2.676384 4.598846 2.149726 41 H 4.895941 7.126888 6.261132 9.699852 6.873219 42 H 7.646581 10.047226 9.614115 13.865747 10.585767 43 H 6.503994 8.748068 8.633385 13.560270 9.826040 44 H 3.391625 5.112386 4.976409 9.814969 6.079714 45 H 2.538703 3.853136 3.471777 8.057050 4.408138 46 H 2.756635 4.808635 4.181851 8.534942 5.065007 47 H 2.706458 4.536263 4.425385 9.435342 5.600391 48 H 3.435116 5.728719 5.403584 10.204537 6.512115 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401216 0.000000 25 C 2.415494 2.790306 2.412757 1.386606 0.000000 26 C 7.977724 9.013772 8.973959 7.876611 6.673321 27 C 8.649391 9.548715 9.308917 8.101280 7.027898 28 C 10.035797 10.934070 10.670773 9.443573 8.396069 29 C 10.790299 11.789628 11.654211 10.481743 9.351239 30 C 10.267181 11.368815 11.396577 10.316531 9.094457 31 C 8.909078 10.036486 10.125000 9.094764 7.838733 32 H 7.637334 8.050304 7.774225 7.037737 6.570187 33 H 8.969174 9.909013 9.949111 9.046323 8.012522 34 H 5.062122 5.946266 5.793326 4.685959 3.506244 35 H 6.794996 8.062297 8.387255 7.526999 6.153201 36 H 2.940847 4.260740 5.276848 5.282698 4.283736 37 H 1.085930 2.137003 3.392373 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395987 3.875034 3.398652 2.147605 1.084772 41 H 8.203458 8.986658 8.614917 7.356371 6.386313 42 H 11.869500 12.856702 12.692628 11.500917 10.393432 43 H 10.994633 12.149106 12.260645 11.226561 9.971159 44 H 7.023139 8.176443 8.499212 7.738001 6.511292 45 H 5.323867 6.427799 6.746673 6.049052 4.863837 46 H 6.429764 7.408196 7.271803 6.102336 4.875138 47 H 6.816348 7.963487 8.094871 7.108448 5.797727 48 H 7.826357 8.919500 8.902266 7.776685 6.499624 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387972 0.000000 29 C 2.824716 2.430123 1.388411 0.000000 30 C 2.443735 2.789183 2.387844 1.391755 0.000000 31 C 1.396327 2.383400 2.729624 2.396937 1.386203 32 H 5.571767 5.487051 6.306031 7.116155 7.182316 33 H 2.989742 3.377342 3.751485 3.807709 3.456885 34 H 3.193770 3.607920 4.995380 5.875815 5.633247 35 H 2.757403 4.045374 5.007746 5.056983 4.096262 36 H 7.272916 8.300249 9.595771 10.015742 9.188099 37 H 8.272633 9.085494 10.457602 11.096844 10.449017 38 H 9.988003 10.565831 11.951537 12.777781 12.312762 39 H 8.109119 8.148789 9.437146 10.568823 10.545588 40 H 5.864982 6.108112 7.455217 8.457910 8.289890 41 H 2.145092 1.082991 2.151097 3.407639 3.872056 42 H 3.909121 3.405645 2.147491 1.084667 2.166725 43 H 3.411420 3.873662 3.386639 2.167078 1.085048 44 H 2.710928 3.937408 4.861359 4.910281 3.989766 45 H 3.451607 4.469088 5.685090 6.099211 5.399133 46 H 3.329102 3.690587 4.798848 5.504753 5.269218 47 H 4.014908 4.757409 5.694893 6.019778 5.451124 48 H 2.667918 3.212629 3.980659 4.301547 3.905611 31 32 33 34 35 31 C 0.000000 32 H 6.463261 0.000000 33 H 3.023058 4.157389 0.000000 34 H 4.431248 4.799193 4.800001 0.000000 35 H 2.815204 7.094625 4.787537 3.515997 0.000000 36 H 7.817510 8.578121 8.519976 5.223894 5.213507 37 H 9.068602 8.101764 9.159220 5.588522 6.807696 38 H 10.966568 8.792803 10.751119 6.967038 8.936006 39 H 9.400849 7.095757 9.311138 4.981552 8.066577 40 H 7.091079 6.243671 7.425274 2.738986 5.604155 41 H 3.370405 5.085629 3.914663 3.164302 4.529169 42 H 3.392302 7.889377 4.569866 6.930131 6.067637 43 H 2.136289 7.998882 4.033268 6.554382 4.565214 44 H 2.767003 5.160442 2.733260 3.624051 2.602085 45 H 4.082616 4.580855 3.813151 2.537048 3.036806 46 H 4.264407 7.233951 6.100512 2.668705 3.062566 47 H 4.444759 8.478906 6.765402 3.927151 2.525935 48 H 3.092333 7.761350 5.618379 3.761671 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330126 0.000000 38 H 4.730953 2.467677 0.000000 39 H 6.296711 4.959805 4.299663 0.000000 40 H 4.747287 4.296782 4.960289 2.483226 0.000000 41 H 8.202109 8.751341 10.024763 7.301845 5.424850 42 H 11.084166 12.181418 13.848964 11.546603 9.480905 43 H 9.694786 11.092301 13.061763 11.508215 9.207546 44 H 6.001940 7.021957 8.978008 8.263971 6.083147 45 H 4.754615 5.406620 7.239356 6.639316 4.575061 46 H 5.824382 6.875278 8.441177 6.322140 3.977020 47 H 5.435267 7.019117 8.906698 7.513745 5.112060 48 H 6.733189 8.117075 9.917756 8.033289 5.644204 41 42 43 44 45 41 H 0.000000 42 H 4.292209 0.000000 43 H 4.956567 2.528137 0.000000 44 H 4.423486 5.905075 4.471724 0.000000 45 H 4.544790 7.154022 6.047051 1.775761 0.000000 46 H 3.528937 6.471481 6.104508 4.764010 4.385181 47 H 4.924813 6.946369 6.032754 4.946493 4.832030 48 H 3.566308 5.209202 4.607196 4.432594 4.734081 46 47 48 46 H 0.000000 47 H 1.777620 0.000000 48 H 1.772246 1.774837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343082 0.0740534 0.0660922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2764881098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2221260458 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000088 -0.000005 0.000001 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 -0.000001853 -0.000001434 2 9 0.000001258 -0.000000382 -0.000000881 3 9 0.000000378 0.000001319 0.000001089 4 8 0.000002206 -0.000000453 -0.000000954 5 7 0.000001875 0.000000425 0.000002066 6 7 -0.000001725 0.000000502 0.000000168 7 7 -0.000000231 0.000000562 0.000000850 8 7 -0.000000380 -0.000001778 0.000000561 9 7 -0.000000068 -0.000000014 0.000000220 10 6 -0.000000254 0.000001687 0.000000948 11 6 -0.000002507 0.000000701 0.000000847 12 6 -0.000002051 -0.000002520 -0.000002472 13 6 0.000001375 0.000003949 0.000001199 14 6 0.000000589 -0.000001983 0.000000745 15 6 0.000001756 -0.000001719 -0.000000190 16 6 -0.000002190 0.000000943 -0.000000766 17 6 0.000000686 -0.000001634 -0.000000695 18 6 0.000000083 -0.000000113 0.000000636 19 6 -0.000000729 0.000001400 0.000001272 20 6 -0.000000751 -0.000000377 -0.000000186 21 6 -0.000000801 -0.000000179 -0.000000697 22 6 -0.000000391 -0.000000396 0.000000094 23 6 0.000000011 -0.000000426 0.000000204 24 6 -0.000000405 0.000000575 -0.000000549 25 6 0.000000649 -0.000000190 -0.000000163 26 6 -0.000000490 -0.000000714 -0.000001065 27 6 0.000000223 0.000001331 -0.000000296 28 6 0.000002456 -0.000000060 -0.000000002 29 6 -0.000000047 0.000000629 0.000000750 30 6 0.000001257 -0.000000410 -0.000000364 31 6 -0.000001460 -0.000000086 0.000001376 32 1 -0.000001746 0.000000917 0.000000989 33 1 -0.000000234 0.000000432 0.000000446 34 1 0.000000238 0.000000160 0.000000752 35 1 -0.000000972 0.000000344 -0.000000895 36 1 -0.000000707 -0.000001041 -0.000000889 37 1 -0.000000566 -0.000000836 -0.000000490 38 1 -0.000000857 -0.000000425 -0.000000230 39 1 0.000000345 0.000000630 0.000000456 40 1 0.000000430 0.000000094 0.000000560 41 1 0.000000748 0.000000331 0.000000782 42 1 0.000000749 0.000000803 -0.000000172 43 1 0.000000145 -0.000000039 -0.000000611 44 1 -0.000000540 -0.000000122 0.000000125 45 1 -0.000000460 0.000000284 -0.000000398 46 1 0.000000663 0.000000440 -0.000000417 47 1 0.000000662 -0.000000715 -0.000000817 48 1 0.000001050 0.000000007 -0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003949 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003169 RMS 0.000000529 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.68D-10 DEPred=-4.09D-10 R= 9.01D-01 Trust test= 9.01D-01 RLast= 2.04D-04 DXMaxT set to 7.10D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00196 0.00298 0.00370 0.00435 0.00457 Eigenvalues --- 0.00753 0.00937 0.01073 0.01393 0.01656 Eigenvalues --- 0.01794 0.01837 0.01963 0.01990 0.02121 Eigenvalues --- 0.02149 0.02154 0.02166 0.02178 0.02182 Eigenvalues --- 0.02197 0.02213 0.02226 0.02241 0.02262 Eigenvalues --- 0.02278 0.02326 0.02335 0.02353 0.02379 Eigenvalues --- 0.02399 0.02472 0.02501 0.03251 0.04523 Eigenvalues --- 0.04694 0.05141 0.05424 0.05481 0.05600 Eigenvalues --- 0.05707 0.05734 0.05878 0.06951 0.07251 Eigenvalues --- 0.07532 0.08479 0.09086 0.09574 0.12517 Eigenvalues --- 0.15447 0.15724 0.15934 0.15964 0.15990 Eigenvalues --- 0.15996 0.15998 0.16001 0.16006 0.16007 Eigenvalues --- 0.16011 0.16019 0.16085 0.17292 0.18086 Eigenvalues --- 0.18897 0.19699 0.20574 0.22047 0.22405 Eigenvalues --- 0.22809 0.22953 0.23349 0.23415 0.23485 Eigenvalues --- 0.23862 0.24318 0.24742 0.24909 0.24989 Eigenvalues --- 0.25020 0.25144 0.25665 0.25868 0.26282 Eigenvalues --- 0.27788 0.29169 0.29745 0.30897 0.31517 Eigenvalues --- 0.32639 0.33965 0.34675 0.35771 0.37143 Eigenvalues --- 0.38661 0.39052 0.40547 0.42021 0.42572 Eigenvalues --- 0.42853 0.44953 0.45802 0.45843 0.46090 Eigenvalues --- 0.46617 0.46898 0.47232 0.47347 0.47666 Eigenvalues --- 0.47989 0.48526 0.49380 0.49676 0.49905 Eigenvalues --- 0.50189 0.50612 0.50841 0.51786 0.52279 Eigenvalues --- 0.52747 0.54392 0.54894 0.58730 0.59502 Eigenvalues --- 0.61482 0.61997 0.62379 0.63015 0.63713 Eigenvalues --- 0.64992 0.66281 0.67668 0.68180 0.74748 Eigenvalues --- 0.78650 1.11705 1.38394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.16083769D-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= 1.96445151D-03 Quartic linear search produced a step of -0.16261. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 -0.00000 -0.00000 0.00000 0.00000 3.28635 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56617 -0.00000 -0.00000 -0.00000 -0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 -0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 -0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 0.00000 -0.00000 0.00000 0.00000 2.59959 R15 2.19699 0.00000 -0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93836 -0.00000 0.00000 -0.00001 -0.00001 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95481 0.00000 0.00000 0.00001 0.00001 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 -0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64889 0.00000 -0.00000 0.00000 0.00000 2.64890 R35 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R36 2.05211 -0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 -0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64791 0.00000 -0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R50 2.61954 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 -0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 0.00000 -0.00000 0.00000 0.00000 2.14819 A12 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A13 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 0.00000 -0.00000 0.00001 0.00001 1.94110 A16 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 -0.00000 -0.00000 -0.00000 1.85838 A18 1.93055 -0.00000 0.00000 -0.00000 0.00000 1.93055 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91934 A20 1.89994 0.00000 -0.00000 0.00000 -0.00000 1.89994 A21 1.92147 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89899 0.00000 -0.00000 0.00001 0.00000 1.89899 A26 1.93038 -0.00000 -0.00000 -0.00001 -0.00001 1.93038 A27 1.93621 -0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A29 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 -0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 -0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 -0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 -0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 -0.00000 0.00000 2.24383 A45 1.99046 -0.00000 -0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 -0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 -0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 -0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 -0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 -0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 -0.00000 -0.00000 0.00000 0.00000 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 -0.00000 0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 -0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08172 0.00000 -0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 0.00000 -0.00000 0.00000 0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 -0.00000 -0.00000 2.14434 A84 3.14468 0.00000 -0.00000 0.00000 0.00000 3.14469 A85 3.14226 -0.00000 -0.00000 -0.00001 -0.00001 3.14224 D1 -0.00079 0.00000 0.00000 0.00000 0.00001 -0.00078 D2 -3.14069 -0.00000 -0.00000 -0.00001 -0.00001 -3.14070 D3 0.00840 -0.00000 -0.00000 0.00000 -0.00000 0.00839 D4 -3.10463 -0.00000 -0.00000 -0.00000 -0.00000 -3.10463 D5 1.18930 -0.00000 0.00000 -0.00001 -0.00001 1.18930 D6 -0.92878 -0.00000 -0.00000 -0.00000 -0.00000 -0.92879 D7 -3.03232 0.00000 -0.00000 0.00000 0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00001 -0.00001 0.01233 D9 3.04805 0.00000 -0.00000 0.00002 0.00002 3.04807 D10 -0.01516 0.00000 -0.00000 0.00001 0.00001 -0.01515 D11 3.12939 -0.00000 0.00000 0.00000 0.00000 3.12940 D12 -3.03820 -0.00000 0.00001 -0.00003 -0.00002 -3.03822 D13 0.10636 -0.00000 0.00001 -0.00004 -0.00003 0.10633 D14 -1.58724 0.00000 -0.00000 -0.00000 -0.00000 -1.58724 D15 2.55584 -0.00000 -0.00000 -0.00001 -0.00001 2.55583 D16 0.50356 0.00000 0.00000 -0.00000 -0.00000 0.50356 D17 1.42499 0.00000 -0.00001 0.00004 0.00003 1.42502 D18 -0.71511 -0.00000 -0.00001 0.00004 0.00003 -0.71509 D19 -2.76739 0.00000 -0.00001 0.00004 0.00003 -2.76736 D20 -0.00606 -0.00000 -0.00000 0.00001 0.00000 -0.00605 D21 3.12778 0.00000 -0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 -0.00000 0.00000 -0.00260 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 -0.00000 -0.00001 -0.00001 0.01047 D25 -3.13423 -0.00000 -0.00000 0.00000 0.00000 -3.13423 D26 -0.00713 -0.00000 -0.00000 -0.00001 -0.00001 -0.00714 D27 3.13276 0.00000 0.00000 0.00000 0.00001 3.13277 D28 0.01399 0.00000 0.00000 0.00001 0.00001 0.01400 D29 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D30 0.88131 -0.00000 -0.00000 -0.00001 -0.00001 0.88130 D31 3.00777 0.00000 0.00000 -0.00001 -0.00001 3.00776 D32 -1.16143 -0.00000 0.00000 -0.00001 -0.00001 -1.16144 D33 3.01114 -0.00000 -0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 0.00000 0.00000 -0.00000 0.00000 -1.14559 D35 0.96840 -0.00000 -0.00000 -0.00001 -0.00001 0.96839 D36 -1.17289 -0.00000 -0.00000 -0.00000 -0.00001 -1.17290 D37 0.95357 0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06755 -0.00000 0.00000 -0.00001 -0.00001 3.06754 D39 -1.02053 0.00000 -0.00000 -0.00001 -0.00001 -1.02053 D40 1.09889 0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14065 -0.00000 -0.00000 -0.00001 -0.00001 3.14064 D43 -1.02312 -0.00000 -0.00000 -0.00001 -0.00001 -1.02313 D44 1.04218 -0.00000 -0.00000 -0.00001 -0.00001 1.04217 D45 1.04569 -0.00000 -0.00000 -0.00001 -0.00001 1.04568 D46 -3.11808 -0.00000 -0.00000 -0.00001 -0.00001 -3.11809 D47 -1.05278 -0.00000 -0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04910 0.00000 0.00000 0.00000 0.00001 -0.04909 D49 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D50 2.02706 0.00000 0.00000 0.00001 0.00001 2.02708 D51 -1.06782 0.00000 0.00000 0.00001 0.00002 -1.06780 D52 -2.15169 -0.00000 0.00000 0.00000 0.00001 -2.15168 D53 1.03662 0.00000 0.00000 0.00001 0.00001 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99810 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12102 -0.00000 -0.00000 -0.00001 -0.00001 -1.12103 D58 0.97822 -0.00000 -0.00000 -0.00001 -0.00001 0.97822 D59 3.07718 -0.00000 -0.00000 -0.00001 -0.00001 3.07717 D60 3.08378 -0.00000 -0.00000 -0.00000 -0.00000 3.08378 D61 -1.10016 0.00000 -0.00000 -0.00000 -0.00000 -1.10016 D62 0.99880 -0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33912 0.00000 -0.00000 0.00002 0.00002 2.33914 D64 -0.80061 -0.00000 -0.00001 0.00001 -0.00000 -0.80061 D65 -1.81227 0.00000 -0.00000 0.00002 0.00002 -1.81225 D66 1.33118 -0.00000 -0.00001 0.00001 0.00000 1.33119 D67 0.27655 0.00000 -0.00000 0.00002 0.00002 0.27657 D68 -2.86318 -0.00000 -0.00001 0.00001 -0.00000 -2.86318 D69 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00001 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03163 0.00000 -0.00000 0.00001 0.00001 -0.03162 D73 2.84884 -0.00000 0.00001 -0.00003 -0.00002 2.84882 D74 -0.29221 -0.00000 0.00001 -0.00003 -0.00002 -0.29223 D75 -0.30738 -0.00000 0.00001 -0.00004 -0.00003 -0.30741 D76 2.83475 -0.00000 0.00001 -0.00004 -0.00003 2.83472 D77 3.12863 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03685 -0.00000 0.00000 -0.00001 -0.00001 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10420 -0.00000 0.00000 -0.00001 -0.00000 3.10419 D81 -3.13201 0.00000 -0.00000 0.00000 0.00000 -3.13201 D82 0.00312 -0.00000 -0.00000 0.00000 0.00000 0.00313 D83 0.01011 0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 -0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D87 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 -0.00000 0.00000 0.00000 3.14120 D90 0.00305 -0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01072 -0.00000 -0.00000 0.00000 0.00000 0.01072 D92 -3.12743 -0.00000 -0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13920 0.00000 -0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 -0.00000 0.00000 0.00000 0.00414 D101 -3.09797 0.00000 -0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 -0.00000 0.00000 0.00000 0.02883 D103 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13114 0.00000 0.00000 0.00001 0.00001 -3.13114 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D109 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01479 -0.00000 -0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 -0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D117 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13949 D120 0.00201 -0.00000 -0.00000 0.00000 0.00000 0.00202 D121 3.13171 -0.00000 -0.00000 -0.00001 -0.00001 3.13170 D122 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 -0.00000 -0.00001 -0.00001 -0.00981 D124 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.519824D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998047 7.959901 6.679563 2 9 0 -2.064872 10.775444 2.823049 3 9 0 2.419952 9.554925 0.018258 4 8 0 1.044857 8.400301 4.454235 5 7 0 1.092561 11.115116 5.123292 6 7 0 2.056459 10.808954 6.015558 7 7 0 2.800391 12.353842 4.535344 8 7 0 -0.522653 7.364118 6.467374 9 7 0 3.819485 4.317006 11.938808 10 6 0 3.054237 11.580026 5.621915 11 6 0 1.557299 12.026504 4.245351 12 6 0 -0.153845 10.397631 5.125026 13 6 0 -0.095299 9.165682 4.178127 14 6 0 -1.388805 8.304635 4.352358 15 6 0 -1.360942 7.081308 3.429150 16 6 0 -1.512519 7.859443 5.780982 17 6 0 -2.201502 7.289098 8.044150 18 6 0 -0.883913 7.042032 7.755062 19 6 0 3.024885 4.784649 11.230606 20 6 0 0.118504 6.472689 8.662168 21 6 0 -0.083104 6.450224 10.049406 22 6 0 0.864708 5.895737 10.894657 23 6 0 2.044313 5.357258 10.361275 24 6 0 2.261043 5.385474 8.977208 25 6 0 1.304650 5.938995 8.139591 26 6 0 0.032414 9.655115 2.744638 27 6 0 1.175281 9.360376 2.002059 28 6 0 1.310886 9.852733 0.711454 29 6 0 0.338009 10.644862 0.116705 30 6 0 -0.807306 10.946593 0.847591 31 6 0 -0.939701 10.451092 2.135422 32 1 0 4.000600 11.588795 6.144552 33 1 0 0.960601 12.413030 3.431081 34 1 0 0.909679 8.007571 5.336196 35 1 0 -2.252713 8.928872 4.106256 36 1 0 -2.738875 7.090570 8.960631 37 1 0 -0.979792 6.890204 10.475565 38 1 0 0.707518 5.883371 11.968450 39 1 0 3.177454 4.971050 8.569305 40 1 0 1.464478 5.958319 7.066832 41 1 0 1.957825 8.757776 2.446320 42 1 0 0.481258 11.014241 -0.893019 43 1 0 -1.600150 11.560969 0.433742 44 1 0 -0.963100 11.069050 4.832426 45 1 0 -0.321212 10.070218 6.152895 46 1 0 -0.468329 6.485578 3.631283 47 1 0 -2.245123 6.457310 3.585031 48 1 0 -1.336905 7.394320 2.382035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865264 0.000000 3 F 8.733372 5.428643 0.000000 4 O 4.635850 4.239397 4.785597 0.000000 5 N 5.395408 3.921209 5.500685 2.796450 0.000000 6 N 5.840037 5.213310 6.137778 3.043465 1.348693 7 N 7.584607 5.393892 5.327544 4.326541 2.190162 8 N 2.554908 5.224622 7.419545 2.753814 4.299471 9 N 9.349283 12.626723 13.095572 8.966085 10.005082 10 C 7.131203 5.889506 5.992022 3.938494 2.076761 11 C 6.573722 4.087569 4.972040 3.668185 1.348107 12 C 4.055687 3.015603 5.780455 2.424083 1.438163 13 C 4.017093 2.882150 4.876731 1.400714 2.470758 14 C 2.850331 2.983412 5.903751 2.437672 3.827574 15 C 3.743958 3.809135 5.661106 2.928893 5.016114 16 C 1.739060 4.190170 7.179692 2.931375 4.221185 17 C 1.716554 6.279583 9.534503 4.965995 5.832724 18 C 2.543373 6.297442 8.779994 4.057155 5.236666 19 C 8.189624 11.510094 12.199927 7.931750 9.005997 20 C 3.981886 7.574704 9.461185 4.720224 5.918155 21 C 4.704451 8.651887 10.794831 6.031669 6.885492 22 C 6.078542 9.876478 11.580349 6.912620 7.784759 23 C 6.764181 10.152191 11.168684 6.719534 7.841889 24 C 6.290062 9.254134 9.882933 5.570060 7.003343 25 C 4.972821 7.937917 8.959625 4.439298 5.994603 26 C 5.247959 2.379053 3.625400 2.349963 2.985550 27 C 6.423164 3.629743 2.350004 2.636650 3.581627 28 C 7.600529 4.087294 1.341356 4.023523 4.594083 29 C 7.836414 3.621490 2.352051 4.934760 5.084919 30 C 6.908804 2.348021 3.611057 4.787693 4.681829 31 C 5.576023 1.357956 4.070966 3.677106 3.674015 32 H 7.901656 6.963036 6.645792 4.664770 3.118339 33 H 6.786301 3.493548 4.684637 4.141973 2.136721 34 H 4.132460 4.777550 5.740705 0.974867 3.120194 35 H 2.848919 2.256486 6.239989 3.357745 4.123698 36 H 2.454828 7.190444 10.613792 6.028236 6.752928 37 H 4.430264 8.650635 11.314339 6.529626 7.126805 38 H 6.783473 10.735775 12.618234 7.931718 8.624128 39 H 7.116260 9.705278 9.731707 5.765546 7.346518 40 H 4.906164 7.326029 7.970627 3.600697 5.523425 41 H 6.566400 4.516082 2.597016 2.234507 3.670410 42 H 8.875728 4.510983 2.592019 5.978583 6.048129 43 H 7.343847 2.557696 4.511990 5.757626 5.425989 44 H 4.149666 2.310346 6.075675 3.361123 2.076648 45 H 3.449096 3.824339 6.738937 2.745945 2.037313 46 H 4.226714 4.648133 5.551307 2.575489 5.108335 47 H 3.521477 4.388551 6.639278 3.918508 5.933088 48 H 4.641985 3.486607 4.936561 3.313428 5.221219 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326991 6.298627 0.000000 9 N 8.963177 10.974541 7.620739 0.000000 10 C 1.321010 1.357890 5.593105 9.656097 0.000000 11 C 2.205725 1.317772 5.567893 11.123989 2.082089 12 C 2.418197 3.591934 3.337682 9.959366 3.454959 13 C 3.272088 4.321688 2.944302 9.953058 4.222932 14 C 4.572493 5.829144 2.471454 10.029043 5.663972 15 C 5.680095 6.807346 3.164414 10.338882 6.673866 16 C 4.635973 6.352356 1.302426 8.882452 5.892648 17 C 5.885134 7.936138 2.304427 7.762344 7.204310 18 C 5.085407 7.221911 1.375641 6.859406 6.375949 19 C 8.026633 10.107899 6.475112 1.162596 8.811097 20 C 5.437225 7.668843 2.454150 5.392643 6.629220 21 C 6.312542 8.577419 3.722816 4.832253 7.467292 22 C 7.026064 9.267947 4.866390 3.509038 8.056487 23 C 6.971828 9.135935 5.077329 2.592677 7.886971 24 C 6.182828 8.281256 4.238310 3.513039 7.089403 25 C 5.365933 7.508535 2.857678 4.836248 6.420356 26 C 4.015846 4.260451 4.406306 11.285836 4.595152 27 C 4.356952 4.244920 5.177554 11.452789 4.643348 28 C 5.440934 4.805861 6.533428 12.766786 5.489576 29 C 6.146256 5.339317 7.199654 13.853684 6.209651 30 C 5.909990 5.347462 6.670616 13.724931 6.173081 31 C 4.915333 4.834084 5.335648 12.505328 5.420486 32 H 2.098684 2.148337 6.197736 9.299737 1.081125 33 H 3.233185 2.146561 6.075412 12.087193 3.142763 34 H 3.102320 4.806894 1.935244 8.104426 4.176506 35 H 5.074358 6.119509 3.319102 10.931138 6.122872 36 H 6.745003 8.829986 3.347058 7.718438 8.053718 37 H 6.668365 8.912202 4.061917 5.638749 7.862934 38 H 7.843337 10.074630 5.828188 3.484067 8.845195 39 H 6.469882 8.421439 4.882180 3.491924 7.237462 40 H 4.998428 7.006840 2.506854 5.654743 6.018198 41 H 4.117829 4.243303 4.925842 10.643944 4.387667 42 H 7.088853 6.053100 8.276872 14.854376 7.027425 43 H 6.715131 6.067664 7.428275 14.636051 6.969994 44 H 3.253489 3.987833 4.073521 10.907057 4.125941 45 H 2.493574 4.192351 2.731749 9.149952 3.735654 46 H 5.545349 6.777785 2.969544 9.597032 6.505727 47 H 6.583911 7.818529 3.478089 10.542579 7.646851 48 H 6.031347 6.808143 4.165803 11.286724 6.877434 11 12 13 14 15 11 C 0.000000 12 C 2.520926 0.000000 13 C 3.304528 1.554910 0.000000 14 C 4.747977 2.550054 1.563623 0.000000 15 C 5.799765 3.915492 2.550967 1.532846 0.000000 16 C 5.398736 2.952740 2.506775 1.501489 2.481851 17 C 7.141602 4.730451 4.785791 3.914220 4.695523 18 C 6.566776 4.325521 4.233942 3.664353 4.352312 19 C 10.168190 8.881892 8.869412 8.898386 9.239743 20 C 7.240392 5.290626 5.234935 4.919601 5.472080 21 C 8.214188 6.311620 6.468831 6.131888 6.771922 22 C 9.070792 7.388717 7.531662 7.326854 7.879904 23 C 9.062039 7.593126 7.570558 7.521995 7.913436 24 C 8.184682 6.767031 6.547786 6.575115 6.839268 25 C 7.230955 5.576222 5.297600 5.214795 5.531592 26 C 3.193885 2.500454 1.520114 2.535434 3.005741 27 C 3.505215 3.548999 2.527360 3.634973 3.696372 28 C 4.156252 4.682090 3.803579 4.789689 4.712253 29 C 4.521208 5.038484 4.344062 5.138025 5.153411 30 C 4.278123 4.361745 3.843315 4.427355 4.680960 31 C 3.628875 3.091627 2.556939 3.118296 3.634091 32 H 3.125424 4.440463 5.149242 6.560743 7.512455 33 H 1.080965 2.858894 3.495465 4.821553 5.815223 34 H 4.214402 2.624512 1.921543 2.517779 3.106527 35 H 4.912318 2.756882 2.171562 1.093881 2.160375 36 H 8.065632 5.686027 5.845249 4.953062 5.700532 37 H 8.463686 6.450776 6.754099 6.297744 7.059303 38 H 9.904871 8.243357 8.491596 8.262079 8.867537 39 H 8.432136 7.239364 6.898426 7.053095 7.174358 40 H 6.692701 5.108530 4.589629 4.584190 4.740974 41 H 3.752534 3.784671 2.716773 3.877918 3.845869 42 H 5.346530 6.082797 5.428269 6.192986 6.127218 43 H 4.971375 5.045126 4.692803 5.099405 5.394168 44 H 2.759309 1.091473 2.191803 2.837901 4.246122 45 H 3.315808 1.091662 2.183789 2.738426 4.175333 46 H 5.931451 4.199324 2.760642 2.162451 1.092022 47 H 6.775718 4.719233 3.508388 2.175932 1.093366 48 H 5.771092 4.235979 2.811629 2.171069 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227173 1.371370 0.000000 19 C 7.729217 6.613690 5.696831 0.000000 20 C 3.589506 2.535922 1.466912 4.230060 0.000000 21 C 4.716838 3.035189 2.501108 3.718733 1.401990 22 C 5.971350 4.412312 3.772098 2.452293 2.423572 23 C 6.315937 5.208457 4.266769 1.430084 2.799981 24 C 5.529571 4.940516 3.758800 2.454027 2.423172 25 C 4.145793 3.758323 2.480799 3.721035 1.401735 26 C 3.851058 6.218782 5.724702 10.231715 6.719555 27 C 4.874149 7.224937 6.535445 10.465391 7.335705 28 C 6.135547 8.525111 7.894909 11.801518 8.721257 29 C 6.577770 8.975224 8.533345 12.848354 9.512106 30 C 5.862267 8.192162 7.935025 12.667370 9.052103 31 C 4.509420 6.819340 6.573062 11.425799 7.716599 32 H 6.665938 7.782155 6.864784 8.550811 6.898087 33 H 5.689773 7.585116 7.137693 11.103426 7.959966 34 H 2.467148 4.186724 3.162301 7.043110 3.747521 35 H 2.120442 4.265969 4.329846 9.786930 5.693140 36 H 3.493606 1.080797 2.212835 6.609916 2.938617 37 H 4.823104 2.750177 2.726423 4.587035 2.160782 38 H 6.864268 5.083168 4.650568 2.668669 3.409652 39 H 6.173605 5.880672 4.631053 2.672180 3.408918 40 H 3.759015 4.020639 2.676385 4.598847 2.149727 41 H 4.895943 7.126900 6.261149 9.699899 6.873244 42 H 7.646580 10.047232 9.614127 13.865790 10.585787 43 H 6.503995 8.748075 8.633396 13.560300 9.826056 44 H 3.391637 5.112421 4.976439 9.815011 6.079748 45 H 2.538712 3.853176 3.471813 8.057094 4.408176 46 H 2.756636 4.808630 4.181854 8.534952 5.065012 47 H 2.706453 4.536244 4.425376 9.435338 5.600384 48 H 3.435117 5.728712 5.403585 10.204549 6.512119 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412758 1.386606 0.000000 26 C 7.977738 9.013792 8.973989 7.876647 6.673354 27 C 8.649411 9.548742 9.308956 8.101323 7.027936 28 C 10.035817 10.934098 10.670813 9.443616 8.396106 29 C 10.790314 11.789650 11.654246 10.481782 9.351272 30 C 10.267191 11.368831 11.396604 10.316564 9.094485 31 C 8.909087 10.036500 10.125025 9.094794 7.838761 32 H 7.637371 8.050355 7.774307 7.037840 6.570279 33 H 8.969203 9.909050 9.949168 9.046393 8.012588 34 H 5.062143 5.946288 5.793355 4.685995 3.506284 35 H 6.794993 8.062296 8.387260 7.527008 6.153210 36 H 2.940849 4.260739 5.276842 5.282690 4.283729 37 H 1.085930 2.137004 3.392374 3.874571 3.402977 38 H 2.151543 1.085308 2.155651 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203480 8.986688 8.614958 7.356416 6.386352 42 H 11.869516 12.856726 12.692664 11.500958 10.393466 43 H 10.994641 12.149120 12.260671 11.226592 9.971187 44 H 7.023164 8.176472 8.499252 7.738047 6.511336 45 H 5.323894 6.427831 6.746715 6.049101 4.863887 46 H 6.429770 7.408204 7.271813 6.102345 4.875145 47 H 6.816342 7.963482 8.094866 7.108442 5.797720 48 H 7.826360 8.919506 8.902277 7.776696 6.499634 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387972 0.000000 29 C 2.824716 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387845 1.391755 0.000000 31 C 1.396327 2.383400 2.729627 2.396938 1.386204 32 H 5.571807 5.487124 6.306110 7.116216 7.182353 33 H 2.989787 3.377408 3.751558 3.807772 3.456928 34 H 3.193771 3.607922 4.995381 5.875815 5.633247 35 H 2.757397 4.045366 5.007738 5.056973 4.096254 36 H 7.272930 8.300263 9.595782 10.015750 9.188106 37 H 8.272638 9.085505 10.457612 11.096848 10.449016 38 H 9.988019 10.565856 11.951562 12.777801 12.312775 39 H 8.109161 8.148840 9.437199 10.568871 10.545629 40 H 5.865021 6.108154 7.455258 8.457948 8.289924 41 H 2.145091 1.082991 2.151097 3.407639 3.872054 42 H 3.909121 3.405644 2.147491 1.084667 2.166724 43 H 3.411419 3.873660 3.386639 2.167077 1.085048 44 H 2.710926 3.937413 4.861363 4.910280 3.989759 45 H 3.451605 4.469094 5.685096 6.099211 5.399127 46 H 3.329091 3.690567 4.798827 5.504733 5.269203 47 H 4.014897 4.757390 5.694870 6.019755 5.451106 48 H 2.667904 3.212606 3.980632 4.301521 3.905591 31 32 33 34 35 31 C 0.000000 32 H 6.463286 0.000000 33 H 3.023091 4.157389 0.000000 34 H 4.431247 4.799208 4.800013 0.000000 35 H 2.815197 7.094630 4.787547 3.516002 0.000000 36 H 7.817519 8.578161 8.520014 5.223922 5.213508 37 H 9.068600 8.101773 9.159230 5.588535 6.807687 38 H 10.966578 8.792840 10.751147 6.967057 8.936003 39 H 9.400886 7.095882 9.311222 4.981591 8.066590 40 H 7.091113 6.243779 7.425353 2.739039 5.604169 41 H 3.370405 5.085717 3.914727 3.164301 4.529160 42 H 3.392303 7.889442 4.569925 6.930132 6.067628 43 H 2.136290 7.998908 4.033298 6.554383 4.565209 44 H 2.766993 5.160439 2.733254 3.624051 2.602074 45 H 4.082607 4.580851 3.813146 2.537046 3.036791 46 H 4.264398 7.233994 6.100541 2.668725 3.062566 47 H 4.444748 8.478935 6.765424 3.927170 2.525936 48 H 3.092320 7.761387 5.618406 3.761687 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330138 0.000000 38 H 4.730954 2.467677 0.000000 39 H 6.296701 4.959806 4.299663 0.000000 40 H 4.747278 4.296782 4.960289 2.483226 0.000000 41 H 8.202122 8.751353 10.024790 7.301899 5.424894 42 H 11.084172 12.181422 13.848985 11.546653 9.480944 43 H 9.694793 11.092299 13.061774 11.508254 9.207579 44 H 6.001980 7.021970 8.978033 8.264022 6.083197 45 H 4.754659 5.406635 7.239382 6.639369 4.575116 46 H 5.824375 6.875283 8.441185 6.322150 3.977026 47 H 5.435245 7.019111 8.906695 7.513741 5.112052 48 H 6.733180 8.117075 9.917761 8.033305 5.644216 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956566 2.528134 0.000000 44 H 4.423493 5.905073 4.471715 0.000000 45 H 4.544800 7.154022 6.047043 1.775760 0.000000 46 H 3.528915 6.471461 6.104497 4.764007 4.385181 47 H 4.924792 6.946344 6.032740 4.946486 4.832025 48 H 3.566285 5.209177 4.607180 4.432583 4.734074 46 47 48 46 H 0.000000 47 H 1.777621 0.000000 48 H 1.772247 1.774837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343071 0.0740527 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704407714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2160790886 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000009 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000001215 -0.000001212 2 9 0.000000417 -0.000000509 -0.000001032 3 9 0.000000829 0.000001276 0.000000820 4 8 0.000000504 -0.000000074 -0.000000373 5 7 0.000000577 0.000001213 0.000001749 6 7 -0.000001704 -0.000000199 -0.000000211 7 7 -0.000000575 0.000000725 0.000001122 8 7 0.000000620 -0.000000433 -0.000000048 9 7 -0.000000201 0.000000407 0.000000381 10 6 -0.000000372 0.000001696 0.000000886 11 6 -0.000001776 -0.000000047 -0.000000045 12 6 -0.000001175 -0.000001993 -0.000000923 13 6 0.000000323 0.000001931 0.000000643 14 6 0.000001039 -0.000001708 0.000000310 15 6 0.000001308 -0.000000898 -0.000000238 16 6 -0.000000859 -0.000000063 -0.000000526 17 6 -0.000000174 -0.000001367 -0.000000503 18 6 -0.000000048 -0.000000225 -0.000001017 19 6 -0.000000531 0.000000724 0.000000755 20 6 -0.000000334 -0.000000431 -0.000000059 21 6 -0.000000775 -0.000000235 -0.000000296 22 6 -0.000000120 -0.000000491 0.000000167 23 6 -0.000000360 0.000000064 0.000000171 24 6 0.000000102 0.000000322 0.000000084 25 6 0.000000319 -0.000000002 -0.000000362 26 6 0.000000368 0.000000023 -0.000000303 27 6 0.000000497 0.000000959 -0.000000064 28 6 0.000001477 0.000000166 0.000000329 29 6 0.000000315 0.000000548 0.000000593 30 6 0.000000967 -0.000000173 -0.000000530 31 6 -0.000000615 0.000000300 0.000000706 32 1 -0.000001659 0.000000983 0.000000993 33 1 -0.000000314 0.000000253 0.000000695 34 1 0.000000239 -0.000000125 0.000000683 35 1 -0.000000690 0.000000087 -0.000000840 36 1 -0.000000673 -0.000001119 -0.000000860 37 1 -0.000000634 -0.000000883 -0.000000556 38 1 -0.000000896 -0.000000406 -0.000000300 39 1 0.000000209 0.000000620 0.000000448 40 1 0.000000373 0.000000173 0.000000392 41 1 0.000000781 0.000000448 0.000000648 42 1 0.000000649 0.000000624 -0.000000022 43 1 0.000000208 -0.000000109 -0.000000360 44 1 -0.000000231 -0.000000134 0.000000282 45 1 -0.000000854 0.000000083 -0.000000015 46 1 0.000000956 0.000000055 -0.000000355 47 1 0.000000947 -0.000000733 -0.000000767 48 1 0.000001105 -0.000000109 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001208 RMS 0.000000243 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.71D-10 DEPred=-1.52D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.10D-04 DXMaxT set to 7.10D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00222 0.00307 0.00327 0.00377 0.00468 Eigenvalues --- 0.00819 0.00968 0.01092 0.01392 0.01657 Eigenvalues --- 0.01793 0.01851 0.01970 0.02012 0.02125 Eigenvalues --- 0.02149 0.02155 0.02170 0.02178 0.02182 Eigenvalues --- 0.02198 0.02213 0.02226 0.02241 0.02262 Eigenvalues --- 0.02270 0.02330 0.02342 0.02353 0.02393 Eigenvalues --- 0.02407 0.02489 0.02508 0.03369 0.04536 Eigenvalues --- 0.04810 0.05185 0.05408 0.05475 0.05596 Eigenvalues --- 0.05693 0.05718 0.05868 0.07147 0.07418 Eigenvalues --- 0.07523 0.08006 0.09054 0.09675 0.12539 Eigenvalues --- 0.15228 0.15711 0.15885 0.15979 0.15989 Eigenvalues --- 0.15996 0.15998 0.16001 0.16004 0.16008 Eigenvalues --- 0.16011 0.16029 0.16083 0.17311 0.18131 Eigenvalues --- 0.18811 0.19623 0.20722 0.22051 0.22331 Eigenvalues --- 0.22565 0.22951 0.23297 0.23454 0.23537 Eigenvalues --- 0.23874 0.24321 0.24770 0.24966 0.25005 Eigenvalues --- 0.25030 0.25230 0.25661 0.25860 0.26629 Eigenvalues --- 0.27912 0.29647 0.29887 0.31450 0.31730 Eigenvalues --- 0.32743 0.34617 0.34971 0.35888 0.37166 Eigenvalues --- 0.38642 0.39053 0.40789 0.42049 0.42579 Eigenvalues --- 0.42950 0.45060 0.45799 0.45868 0.46153 Eigenvalues --- 0.46534 0.46849 0.47325 0.47329 0.47715 Eigenvalues --- 0.47946 0.48528 0.49254 0.49806 0.49945 Eigenvalues --- 0.50131 0.50519 0.50986 0.51796 0.52145 Eigenvalues --- 0.52724 0.54680 0.54944 0.58775 0.59524 Eigenvalues --- 0.61447 0.61894 0.62064 0.62959 0.63715 Eigenvalues --- 0.64992 0.66287 0.67722 0.68298 0.74825 Eigenvalues --- 0.78686 1.12715 1.38393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.88325314D-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= 2.22404252D-03 Quartic linear search produced a step of 0.01036. Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 -0.00000 0.00000 -0.00000 -0.00000 3.28635 R2 3.24382 0.00000 -0.00000 0.00000 0.00000 3.24382 R3 2.56617 -0.00000 -0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 -0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 -0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59959 -0.00000 0.00000 -0.00000 -0.00000 2.59959 R15 2.19699 0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 -0.00001 -0.00001 2.93835 R19 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 -0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 -0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 -0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 -0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 -0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 -0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 -0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 -0.00000 -0.00000 -0.00000 1.85838 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91934 0.00000 -0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 -0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 -0.00000 0.00000 0.00000 1.91484 A25 1.89899 -0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 0.00000 -0.00000 -0.00000 -0.00000 1.93038 A27 1.93621 0.00000 -0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 -0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 -0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 -0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 -0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 -0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 -0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09499 0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14469 -0.00000 0.00000 0.00000 0.00000 3.14469 A85 3.14224 -0.00000 -0.00000 -0.00001 -0.00001 3.14224 D1 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14070 -0.00000 -0.00000 -0.00001 -0.00001 -3.14071 D3 0.00839 0.00000 -0.00000 0.00000 0.00000 0.00840 D4 -3.10463 -0.00000 -0.00000 -0.00000 -0.00000 -3.10463 D5 1.18930 -0.00000 -0.00000 -0.00001 -0.00001 1.18929 D6 -0.92879 0.00000 -0.00000 -0.00001 -0.00001 -0.92879 D7 -3.03232 -0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 -0.00000 0.00001 0.00001 0.01233 D9 3.04807 0.00000 0.00000 -0.00000 -0.00000 3.04807 D10 -0.01515 -0.00000 0.00000 -0.00001 -0.00001 -0.01516 D11 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 -0.00000 0.00001 0.00001 -3.03822 D13 0.10633 0.00000 -0.00000 0.00001 0.00001 0.10633 D14 -1.58724 0.00000 -0.00000 -0.00000 -0.00000 -1.58725 D15 2.55583 -0.00000 -0.00000 -0.00000 -0.00000 2.55583 D16 0.50356 0.00000 -0.00000 0.00000 0.00000 0.50356 D17 1.42502 -0.00000 0.00000 -0.00002 -0.00002 1.42500 D18 -0.71509 -0.00000 0.00000 -0.00002 -0.00002 -0.71510 D19 -2.76736 0.00000 0.00000 -0.00001 -0.00001 -2.76738 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 -0.00000 0.00000 0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 -0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 0.00000 -0.00000 -0.00000 -0.00000 0.88130 D31 3.00776 -0.00000 -0.00000 -0.00001 -0.00001 3.00776 D32 -1.16144 0.00000 -0.00000 -0.00001 -0.00001 -1.16145 D33 3.01113 -0.00000 -0.00000 -0.00001 -0.00001 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00001 -0.00001 -1.14560 D35 0.96839 0.00000 -0.00000 -0.00001 -0.00001 0.96838 D36 -1.17290 0.00000 -0.00000 -0.00001 -0.00001 -1.17290 D37 0.95356 -0.00000 -0.00000 -0.00001 -0.00001 0.95356 D38 3.06754 0.00000 -0.00000 -0.00001 -0.00001 3.06754 D39 -1.02053 0.00000 -0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 -0.00000 0.00000 0.00000 1.09888 D41 -3.11900 0.00000 -0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 -0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 -0.00000 0.00000 0.00000 -1.02313 D44 1.04217 -0.00000 -0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 -0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 -0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04910 D49 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99810 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 -0.00000 -0.00000 -0.00000 -1.12103 D58 0.97822 0.00000 -0.00000 -0.00000 -0.00000 0.97822 D59 3.07717 0.00000 -0.00000 -0.00000 -0.00000 3.07717 D60 3.08378 -0.00000 -0.00000 -0.00000 -0.00000 3.08378 D61 -1.10016 -0.00000 -0.00000 -0.00000 -0.00000 -1.10016 D62 0.99879 -0.00000 -0.00000 -0.00000 -0.00000 0.99879 D63 2.33914 0.00000 0.00000 0.00001 0.00002 2.33915 D64 -0.80061 0.00000 -0.00000 0.00001 0.00001 -0.80060 D65 -1.81225 0.00000 0.00000 0.00001 0.00001 -1.81223 D66 1.33119 -0.00000 0.00000 0.00001 0.00001 1.33119 D67 0.27657 0.00000 0.00000 0.00001 0.00002 0.27659 D68 -2.86318 0.00000 -0.00000 0.00001 0.00001 -2.86317 D69 -0.01428 -0.00000 -0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 -0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84882 -0.00000 -0.00000 -0.00002 -0.00002 2.84880 D74 -0.29223 -0.00000 -0.00000 -0.00002 -0.00002 -0.29225 D75 -0.30741 -0.00000 -0.00000 -0.00002 -0.00002 -0.30744 D76 2.83472 -0.00000 -0.00000 -0.00002 -0.00002 2.83470 D77 3.12862 0.00000 -0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 -0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 -0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 -0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D83 0.01012 -0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D94 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D95 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 -0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02884 D103 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 0.00000 -0.00000 0.00000 0.00000 3.09508 D107 -3.13114 0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D111 0.01479 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D116 3.13770 0.00000 -0.00000 0.00000 0.00000 3.13770 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 0.00000 0.00000 3.14154 D119 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D120 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D121 3.13170 -0.00000 -0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.988286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959879 6.679558 2 9 0 -2.064876 10.775454 2.823042 3 9 0 2.419955 9.554925 0.018265 4 8 0 1.044850 8.400300 4.454233 5 7 0 1.092561 11.115111 5.123302 6 7 0 2.056453 10.808946 6.015572 7 7 0 2.800403 12.353820 4.535353 8 7 0 -0.522655 7.364124 6.467372 9 7 0 3.819499 4.317029 11.938805 10 6 0 3.054237 11.580010 5.621930 11 6 0 1.557310 12.026488 4.245355 12 6 0 -0.153848 10.397631 5.125029 13 6 0 -0.095304 9.165686 4.178128 14 6 0 -1.388812 8.304639 4.352358 15 6 0 -1.360949 7.081313 3.429148 16 6 0 -1.512525 7.859443 5.780981 17 6 0 -2.201507 7.289074 8.044142 18 6 0 -0.883914 7.042027 7.755057 19 6 0 3.024894 4.784669 11.230607 20 6 0 0.118505 6.472689 8.662164 21 6 0 -0.083098 6.450236 10.049401 22 6 0 0.864717 5.895755 10.894654 23 6 0 2.044320 5.357271 10.361273 24 6 0 2.261045 5.385474 8.977205 25 6 0 1.304650 5.938989 8.139586 26 6 0 0.032409 9.655121 2.744638 27 6 0 1.175277 9.360379 2.002062 28 6 0 1.310888 9.852734 0.711457 29 6 0 0.338012 10.644864 0.116705 30 6 0 -0.807304 10.946597 0.847588 31 6 0 -0.939703 10.451099 2.135421 32 1 0 4.000598 11.588775 6.144573 33 1 0 0.960621 12.413013 3.431078 34 1 0 0.909674 8.007570 5.336195 35 1 0 -2.252721 8.928878 4.106258 36 1 0 -2.738882 7.090534 8.960620 37 1 0 -0.979783 6.890223 10.475560 38 1 0 0.707529 5.883399 11.968448 39 1 0 3.177453 4.971046 8.569303 40 1 0 1.464475 5.958304 7.066827 41 1 0 1.957817 8.757776 2.446327 42 1 0 0.481262 11.014241 -0.893019 43 1 0 -1.600146 11.560973 0.433734 44 1 0 -0.963097 11.069058 4.832428 45 1 0 -0.321221 10.070220 6.152897 46 1 0 -0.468334 6.485585 3.631279 47 1 0 -2.245129 6.457314 3.585029 48 1 0 -1.336914 7.394326 2.382032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865285 0.000000 3 F 8.733374 5.428644 0.000000 4 O 4.635852 4.239403 4.785591 0.000000 5 N 5.395421 3.921221 5.500687 2.796450 0.000000 6 N 5.840044 5.213322 6.137784 3.043468 1.348692 7 N 7.584619 5.393903 5.327535 4.326531 2.190161 8 N 2.554908 5.224630 7.419538 2.753808 4.299459 9 N 9.349282 12.626728 13.095555 8.966080 10.005058 10 C 7.131211 5.889517 5.992024 3.938491 2.076761 11 C 6.573737 4.087578 4.972028 3.668172 1.348107 12 C 4.055701 3.015613 5.780454 2.424083 1.438164 13 C 4.017099 2.882156 4.876730 1.400715 2.470756 14 C 2.850330 2.983420 5.903752 2.437671 3.827574 15 C 3.743950 3.809141 5.661105 2.928890 5.016114 16 C 1.739059 4.190181 7.179690 2.931374 4.221183 17 C 1.716554 6.279602 9.534501 4.965995 5.832732 18 C 2.543372 6.297454 8.779986 4.057151 5.236660 19 C 8.189623 11.510100 12.199914 7.931746 9.005974 20 C 3.981885 7.574713 9.461175 4.720220 5.918142 21 C 4.704449 8.651891 10.794817 6.031660 6.885469 22 C 6.078540 9.876482 11.580334 6.912613 7.784735 23 C 6.764180 10.152198 11.168671 6.719530 7.841869 24 C 6.290061 9.254145 9.882924 5.570061 7.003332 25 C 4.972821 7.937930 8.959618 4.439299 5.994597 26 C 5.247966 2.379054 3.625400 2.349963 2.985555 27 C 6.423167 3.629744 2.350004 2.636647 3.581629 28 C 7.600534 4.087296 1.341356 4.023520 4.594088 29 C 7.836423 3.621489 2.352051 4.934758 5.084928 30 C 6.908817 2.348020 3.611057 4.787692 4.681839 31 C 5.576035 1.357955 4.070968 3.677108 3.674023 32 H 7.901660 6.963047 6.645797 4.664768 3.118337 33 H 6.786320 3.493557 4.684615 4.141956 2.136721 34 H 4.132463 4.777559 5.740700 0.974867 3.120189 35 H 2.848922 2.256495 6.239994 3.357746 4.123701 36 H 2.454827 7.190465 10.613790 6.028237 6.752939 37 H 4.430262 8.650635 11.314322 6.529613 7.126778 38 H 6.783471 10.735776 12.618216 7.931708 8.624099 39 H 7.116260 9.705292 9.731701 5.765551 7.346512 40 H 4.906164 7.326047 7.970624 3.600705 5.523429 41 H 6.566396 4.516082 2.597018 2.234499 3.670408 42 H 8.875737 4.510981 2.592021 5.978581 6.048139 43 H 7.343864 2.557695 4.511990 5.757627 5.426003 44 H 4.149691 2.310358 6.075673 3.361124 2.076647 45 H 3.449109 3.824346 6.738938 2.745951 2.037313 46 H 4.226705 4.648136 5.551300 2.575483 5.108330 47 H 3.521464 4.388558 6.639278 3.918504 5.933088 48 H 4.641979 3.486609 4.936562 3.313427 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.326976 6.298609 0.000000 9 N 8.963147 10.974501 7.620740 0.000000 10 C 1.321010 1.357890 5.593088 9.656057 0.000000 11 C 2.205725 1.317772 5.567877 11.123958 2.082089 12 C 2.418197 3.591934 3.337674 9.959355 3.454959 13 C 3.272089 4.321681 2.944298 9.953053 4.222930 14 C 4.572492 5.829140 2.471453 10.029043 5.663970 15 C 5.680095 6.807339 3.164415 10.338887 6.673862 16 C 4.635969 6.352351 1.302427 8.882453 5.892643 17 C 5.885136 7.936143 2.304427 7.762343 7.204311 18 C 5.085395 7.221900 1.375641 6.859406 6.375936 19 C 8.026604 10.107862 6.475114 1.162596 8.811060 20 C 5.437206 7.668823 2.454150 5.392643 6.629198 21 C 6.312512 8.577390 3.722813 4.832254 7.467259 22 C 7.026032 9.267912 4.866389 3.509040 8.056449 23 C 6.971802 9.135903 5.077331 2.592676 7.886938 24 C 6.182813 8.281232 4.238314 3.513037 7.089380 25 C 5.365922 7.508517 2.857683 4.836247 6.420340 26 C 4.015853 4.260449 4.406303 11.285831 4.595156 27 C 4.356958 4.244913 5.177547 11.452779 4.643350 28 C 5.440942 4.805857 6.533423 12.766773 5.489581 29 C 6.146267 5.339321 7.199650 13.853674 6.209661 30 C 5.910001 5.347470 6.670615 13.724926 6.173092 31 C 4.915342 4.834089 5.335648 12.505326 5.420494 32 H 2.098683 2.148337 6.197716 9.299689 1.081124 33 H 3.233185 2.146561 6.075398 12.087165 3.142762 34 H 3.102316 4.806879 1.935239 8.104421 4.176497 35 H 5.074359 6.119510 3.319102 10.931139 6.122873 36 H 6.745008 8.829997 3.347059 7.718437 8.053724 37 H 6.668329 8.912170 4.061911 5.638752 7.862897 38 H 7.843299 10.074590 5.828185 3.484070 8.845151 39 H 6.469873 8.421418 4.882186 3.491920 7.237444 40 H 4.998430 7.006832 2.506863 5.654741 6.018194 41 H 4.117832 4.243290 4.925831 10.643930 4.387665 42 H 7.088865 6.053107 8.276869 14.854366 7.027436 43 H 6.715145 6.067677 7.428277 14.636049 6.970009 44 H 3.253486 3.987832 4.073520 10.907049 4.125938 45 H 2.493574 4.192352 2.731744 9.149946 3.735655 46 H 5.545345 6.777770 2.969546 9.597038 6.505718 47 H 6.583909 7.818522 3.478092 10.542586 7.646847 48 H 6.031350 6.808139 4.165805 11.286730 6.877434 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304518 1.554908 0.000000 14 C 4.747973 2.550054 1.563624 0.000000 15 C 5.799757 3.915491 2.550968 1.532847 0.000000 16 C 5.398731 2.952740 2.506776 1.501489 2.481851 17 C 7.141610 4.730461 4.785795 3.914220 4.695517 18 C 6.566768 4.325521 4.233941 3.664352 4.352310 19 C 10.168161 8.881882 8.869409 8.898387 9.239749 20 C 7.240376 5.290621 5.234933 4.919600 5.472080 21 C 8.214164 6.311607 6.468823 6.131884 6.771922 22 C 9.070764 7.388704 7.531654 7.326851 7.879906 23 C 9.062014 7.593117 7.570555 7.521996 7.913440 24 C 8.184664 6.767030 6.547788 6.575119 6.839273 25 C 7.230942 5.576223 5.297603 5.214799 5.531596 26 C 3.193878 2.500455 1.520115 2.535435 3.005742 27 C 3.505203 3.548998 2.527359 3.634973 3.696371 28 C 4.156244 4.682091 3.803579 4.789691 4.712253 29 C 4.521208 5.038487 4.344063 5.138028 5.153410 30 C 4.278129 4.361751 3.843317 4.427359 4.680961 31 C 3.628877 3.091631 2.556941 3.118301 3.634093 32 H 3.125424 4.440463 5.149240 6.560740 7.512451 33 H 1.080965 2.858893 3.495452 4.821548 5.815213 34 H 4.214388 2.624512 1.921545 2.517781 3.106527 35 H 4.912319 2.756882 2.171564 1.093882 2.160377 36 H 8.065646 5.686040 5.845254 4.953062 5.700524 37 H 8.463659 6.450757 6.754087 6.297736 7.059301 38 H 9.904839 8.243340 8.491586 8.262074 8.867539 39 H 8.432121 7.239366 6.898432 7.053102 7.174365 40 H 6.692697 5.108540 4.589640 4.584198 4.740979 41 H 3.752517 3.784666 2.716769 3.877914 3.845864 42 H 5.346532 6.082801 5.428270 6.192988 6.127217 43 H 4.971386 5.045135 4.692806 5.099410 5.394170 44 H 2.759308 1.091473 2.191802 2.837906 4.246126 45 H 3.315808 1.091662 2.183789 2.738424 4.175333 46 H 5.931436 4.199321 2.760641 2.162450 1.092021 47 H 6.775712 4.719233 3.508389 2.175933 1.093366 48 H 5.771086 4.235979 2.811632 2.171071 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227173 1.371370 0.000000 19 C 7.729219 6.613688 5.696832 0.000000 20 C 3.589507 2.535921 1.466912 4.230060 0.000000 21 C 4.716836 3.035189 2.501107 3.718733 1.401990 22 C 5.971348 4.412311 3.772097 2.452293 2.423572 23 C 6.315939 5.208455 4.266769 1.430084 2.799981 24 C 5.529575 4.940513 3.758800 2.454027 2.423172 25 C 4.145797 3.758321 2.480800 3.721035 1.401735 26 C 3.851059 6.218786 5.724701 10.231712 6.719553 27 C 4.874148 7.224937 6.535440 10.465383 7.335699 28 C 6.135547 8.525113 7.894905 11.801509 8.721251 29 C 6.577771 8.975229 8.533344 12.848347 9.512102 30 C 5.862271 8.192172 7.935028 12.667367 9.052103 31 C 4.509425 6.819351 6.573066 11.425799 7.716601 32 H 6.665931 7.782153 6.864768 8.550766 6.898060 33 H 5.689770 7.585128 7.137688 11.103400 7.959953 34 H 2.467149 4.186725 3.162298 7.043106 3.747516 35 H 2.120443 4.265971 4.329847 9.786932 5.693141 36 H 3.493605 1.080797 2.212836 6.609914 2.938617 37 H 4.823098 2.750179 2.726421 4.587035 2.160782 38 H 6.864265 5.083167 4.650567 2.668669 3.409652 39 H 6.173611 5.880669 4.631054 2.672181 3.408918 40 H 3.759023 4.020636 2.676387 4.598846 2.149727 41 H 4.895937 7.126893 6.261138 9.699887 6.873232 42 H 7.646582 10.047237 9.614126 13.865783 10.585783 43 H 6.504002 8.748089 8.633402 13.560300 9.826059 44 H 3.391644 5.112440 4.976445 9.815004 6.079748 45 H 2.538712 3.853188 3.471814 8.057088 4.408175 46 H 2.756636 4.808622 4.181851 8.534960 5.065012 47 H 2.706452 4.536234 4.425374 9.435346 5.600384 48 H 3.435117 5.728708 5.403584 10.204556 6.512121 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412758 1.386606 0.000000 26 C 7.977731 9.013785 8.973986 7.876649 6.673357 27 C 8.649399 9.548731 9.308948 8.101320 7.027933 28 C 10.035805 10.934087 10.670804 9.443612 8.396103 29 C 10.790305 11.789641 11.654240 10.481779 9.351271 30 C 10.267186 11.368826 11.396602 10.316566 9.094489 31 C 8.909083 10.036496 10.125025 9.094799 7.838767 32 H 7.637332 8.050310 7.774267 7.037812 6.570258 33 H 8.969183 9.909026 9.949146 9.046376 8.012576 34 H 5.062134 5.946281 5.793351 4.685995 3.506285 35 H 6.794990 8.062293 8.387261 7.527012 6.153215 36 H 2.940853 4.260740 5.276841 5.282686 4.283725 37 H 1.085930 2.137004 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203464 8.986672 8.614946 7.356408 6.386344 42 H 11.869508 12.856717 12.692658 11.500955 10.393465 43 H 10.994640 12.149119 12.260672 11.226597 9.971193 44 H 7.023156 8.176463 8.499247 7.738048 6.511342 45 H 5.323883 6.427820 6.746711 6.049104 4.863893 46 H 6.429771 7.408208 7.271818 6.102350 4.875148 47 H 6.816344 7.963486 8.094872 7.108447 5.797723 48 H 7.826360 8.919509 8.902282 7.776703 6.499638 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443733 2.789181 2.387845 1.391755 0.000000 31 C 1.396327 2.383401 2.729629 2.396939 1.386204 32 H 5.571813 5.487128 6.306118 7.116227 7.182364 33 H 2.989773 3.377386 3.751540 3.807763 3.456929 34 H 3.193773 3.607919 4.995378 5.875814 5.633248 35 H 2.757400 4.045368 5.007743 5.056979 4.096261 36 H 7.272935 8.300263 9.595784 10.015756 9.188118 37 H 8.272626 9.085490 10.457598 11.096837 10.449008 38 H 9.988010 10.565842 11.951548 12.777789 12.312767 39 H 8.109166 8.148841 9.437197 10.568871 10.545634 40 H 5.865031 6.108158 7.455260 8.457952 8.289933 41 H 2.145091 1.082991 2.151098 3.407639 3.872054 42 H 3.909121 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873660 3.386639 2.167076 1.085048 44 H 2.710926 3.937411 4.861364 4.910282 3.989765 45 H 3.451607 4.469095 5.685099 6.099214 5.399131 46 H 3.329089 3.690562 4.798821 5.504728 5.269200 47 H 4.014898 4.757389 5.694870 6.019756 5.451109 48 H 2.667906 3.212607 3.980633 4.301520 3.905590 31 32 33 34 35 31 C 0.000000 32 H 6.463295 0.000000 33 H 3.023089 4.157388 0.000000 34 H 4.431251 4.799199 4.799999 0.000000 35 H 2.815204 7.094630 4.787549 3.516006 0.000000 36 H 7.817531 8.578163 8.520031 5.223924 5.213511 37 H 9.068592 8.101731 9.159208 5.588523 6.807679 38 H 10.966571 8.792789 10.751120 6.967047 8.935998 39 H 9.400894 7.095860 9.311206 4.981595 8.066597 40 H 7.091125 6.243771 7.425349 2.739048 5.604179 41 H 3.370405 5.085718 3.914702 3.164293 4.529158 42 H 3.392303 7.889456 4.569920 6.930131 6.067633 43 H 2.136291 7.998923 4.033307 6.554387 4.565217 44 H 2.766996 5.160436 2.733256 3.624053 2.602080 45 H 4.082610 4.580851 3.813148 2.537052 3.036788 46 H 4.264397 7.233985 6.100524 2.668723 3.062568 47 H 4.444752 8.478930 6.765418 3.927170 2.525938 48 H 3.092322 7.761388 5.618396 3.761689 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330149 0.000000 38 H 4.730957 2.467677 0.000000 39 H 6.296696 4.959806 4.299663 0.000000 40 H 4.747273 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751333 10.024772 7.301895 5.424892 42 H 11.084179 12.181411 13.848974 11.546653 9.480947 43 H 9.694809 11.092296 13.061770 11.508261 9.207590 44 H 6.002002 7.021957 8.978019 8.264027 6.083210 45 H 4.754673 5.406616 7.239367 6.639376 4.575132 46 H 5.824365 6.875281 8.441188 6.322157 3.977029 47 H 5.435232 7.019112 8.906699 7.513746 5.112053 48 H 6.733174 8.117072 9.917763 8.033313 5.644222 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423488 5.905076 4.471724 0.000000 45 H 4.544798 7.154026 6.047050 1.775759 0.000000 46 H 3.528905 6.471456 6.104495 4.764008 4.385180 47 H 4.924787 6.946345 6.032744 4.946493 4.832024 48 H 3.566284 5.209175 4.607179 4.432588 4.734075 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772247 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740529 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705751303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162134330 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000022 -0.000001 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 -0.000001148 -0.000001163 2 9 0.000000275 -0.000000559 -0.000000376 3 9 0.000001098 0.000001103 0.000000591 4 8 0.000000526 0.000000567 -0.000000312 5 7 -0.000000188 0.000000506 0.000000696 6 7 -0.000001147 0.000000273 0.000000300 7 7 -0.000000813 0.000000582 0.000001053 8 7 0.000000409 -0.000000367 0.000000206 9 7 -0.000000217 0.000000520 0.000000581 10 6 -0.000000535 0.000001185 0.000001009 11 6 -0.000001315 0.000000637 0.000000255 12 6 -0.000000772 -0.000000650 -0.000000300 13 6 -0.000000043 -0.000000097 0.000000133 14 6 0.000000819 -0.000000791 -0.000000442 15 6 0.000000797 -0.000000327 -0.000000482 16 6 -0.000000297 -0.000000526 -0.000000571 17 6 -0.000000270 -0.000001008 -0.000000522 18 6 -0.000000052 -0.000000631 -0.000000867 19 6 -0.000000458 0.000000438 0.000000362 20 6 -0.000000043 -0.000000425 -0.000000196 21 6 -0.000000633 -0.000000332 -0.000000288 22 6 -0.000000270 -0.000000419 0.000000091 23 6 -0.000000441 0.000000231 0.000000056 24 6 0.000000180 0.000000287 0.000000290 25 6 -0.000000048 0.000000141 -0.000000074 26 6 0.000000378 0.000000263 -0.000000071 27 6 0.000000696 0.000000629 0.000000167 28 6 0.000000819 0.000000553 0.000000511 29 6 0.000000717 0.000000476 0.000000223 30 6 0.000000584 0.000000001 -0.000000311 31 6 -0.000000088 -0.000000159 0.000000131 32 1 -0.000001331 0.000001070 0.000001091 33 1 -0.000000514 0.000000229 0.000000692 34 1 -0.000000036 0.000000112 0.000000547 35 1 -0.000000136 -0.000000375 -0.000000793 36 1 -0.000000499 -0.000001190 -0.000000817 37 1 -0.000000723 -0.000000864 -0.000000538 38 1 -0.000000866 -0.000000401 -0.000000209 39 1 0.000000202 0.000000631 0.000000453 40 1 0.000000391 0.000000197 0.000000207 41 1 0.000000670 0.000000702 0.000000453 42 1 0.000000724 0.000000528 0.000000163 43 1 0.000000291 -0.000000169 -0.000000201 44 1 -0.000000577 -0.000000305 -0.000000015 45 1 -0.000000751 -0.000000153 -0.000000037 46 1 0.000001107 -0.000000103 -0.000000339 47 1 0.000001144 -0.000000662 -0.000000781 48 1 0.000001139 -0.000000199 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001331 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000099 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.64D-11 DEPred=-3.99D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 6.62D-05 DXMaxT set to 7.10D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 ITU= 1 -1 1 0 1 0 Eigenvalues --- 0.00232 0.00315 0.00329 0.00377 0.00474 Eigenvalues --- 0.00813 0.00966 0.01078 0.01406 0.01660 Eigenvalues --- 0.01797 0.01849 0.01963 0.01997 0.02124 Eigenvalues --- 0.02149 0.02152 0.02156 0.02178 0.02182 Eigenvalues --- 0.02198 0.02210 0.02214 0.02247 0.02263 Eigenvalues --- 0.02275 0.02329 0.02345 0.02365 0.02380 Eigenvalues --- 0.02411 0.02493 0.02511 0.03389 0.04518 Eigenvalues --- 0.04791 0.05174 0.05398 0.05487 0.05608 Eigenvalues --- 0.05687 0.05720 0.05877 0.07158 0.07325 Eigenvalues --- 0.07614 0.08077 0.09058 0.09515 0.12383 Eigenvalues --- 0.15002 0.15708 0.15839 0.15964 0.15987 Eigenvalues --- 0.15996 0.15998 0.16001 0.16003 0.16008 Eigenvalues --- 0.16011 0.16043 0.16084 0.17303 0.18575 Eigenvalues --- 0.18774 0.19763 0.20383 0.22051 0.22289 Eigenvalues --- 0.22485 0.22950 0.23394 0.23462 0.23559 Eigenvalues --- 0.23888 0.24308 0.24771 0.24970 0.25008 Eigenvalues --- 0.25132 0.25242 0.25588 0.25907 0.26527 Eigenvalues --- 0.27940 0.29645 0.29877 0.30571 0.31525 Eigenvalues --- 0.32766 0.34626 0.35669 0.36519 0.37337 Eigenvalues --- 0.38499 0.39052 0.40856 0.42046 0.42603 Eigenvalues --- 0.42953 0.45120 0.45851 0.46001 0.46156 Eigenvalues --- 0.46422 0.47047 0.47322 0.47348 0.47692 Eigenvalues --- 0.48496 0.48642 0.49040 0.49825 0.49902 Eigenvalues --- 0.50431 0.50482 0.51078 0.51785 0.52015 Eigenvalues --- 0.52894 0.54524 0.54880 0.58767 0.59524 Eigenvalues --- 0.60946 0.61778 0.62061 0.62984 0.63724 Eigenvalues --- 0.65008 0.66324 0.67578 0.67855 0.74820 Eigenvalues --- 0.78648 1.12760 1.38401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.36786786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31903347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59959 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61865 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 -0.00000 0.00000 0.00000 0.00000 1.94111 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 -0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14469 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14224 -0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92879 -0.00000 0.00000 0.00000 0.00000 -0.92879 D7 -3.03232 -0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04807 0.00000 0.00000 0.00000 0.00000 3.04807 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10633 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58725 0.00000 0.00000 0.00001 0.00001 -1.58724 D15 2.55583 0.00000 0.00000 0.00001 0.00001 2.55584 D16 0.50356 0.00000 0.00000 0.00001 0.00001 0.50357 D17 1.42500 0.00000 0.00000 0.00001 0.00001 1.42501 D18 -0.71510 -0.00000 0.00000 0.00001 0.00001 -0.71510 D19 -2.76738 0.00000 0.00000 0.00001 0.00001 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88130 0.00000 0.00000 0.00001 0.00001 0.88131 D31 3.00776 0.00000 0.00000 0.00001 0.00001 3.00777 D32 -1.16145 0.00000 0.00000 0.00001 0.00001 -1.16144 D33 3.01113 -0.00000 0.00000 0.00001 0.00001 3.01114 D34 -1.14560 0.00000 0.00000 0.00001 0.00001 -1.14559 D35 0.96838 -0.00000 0.00000 0.00001 0.00001 0.96839 D36 -1.17290 -0.00000 0.00000 0.00001 0.00001 -1.17289 D37 0.95356 0.00000 0.00000 0.00001 0.00001 0.95356 D38 3.06754 -0.00000 0.00000 0.00001 0.00001 3.06754 D39 -1.02053 -0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 0.00000 0.00000 1.09889 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04910 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 0.00001 0.00001 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97822 -0.00000 0.00000 -0.00000 -0.00000 0.97822 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08378 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10016 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33915 -0.00000 0.00000 -0.00001 -0.00001 2.33915 D64 -0.80060 -0.00000 0.00000 -0.00001 -0.00001 -0.80061 D65 -1.81223 0.00000 0.00000 -0.00001 -0.00001 -1.81224 D66 1.33119 0.00000 0.00000 -0.00000 -0.00000 1.33119 D67 0.27659 -0.00000 0.00000 -0.00001 -0.00001 0.27658 D68 -2.86317 0.00000 0.00000 -0.00000 -0.00000 -2.86318 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84880 -0.00000 0.00000 -0.00002 -0.00002 2.84878 D74 -0.29225 -0.00000 0.00000 -0.00002 -0.00002 -0.29227 D75 -0.30744 -0.00000 0.00000 -0.00002 -0.00002 -0.30745 D76 2.83470 -0.00000 0.00000 -0.00002 -0.00002 2.83468 D77 3.12862 0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13114 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.026825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998048 7.959884 6.679558 2 9 0 -2.064868 10.775459 2.823049 3 9 0 2.419955 9.554920 0.018262 4 8 0 1.044858 8.400304 4.454236 5 7 0 1.092557 11.115123 5.123299 6 7 0 2.056461 10.808961 6.015556 7 7 0 2.800379 12.353855 4.535341 8 7 0 -0.522650 7.364121 6.467373 9 7 0 3.819486 4.317006 11.938808 10 6 0 3.054233 11.580040 5.621910 11 6 0 1.557287 12.026512 4.245353 12 6 0 -0.153846 10.397631 5.125032 13 6 0 -0.095297 9.165688 4.178130 14 6 0 -1.388804 8.304637 4.352358 15 6 0 -1.360936 7.081311 3.429149 16 6 0 -1.512519 7.859443 5.780981 17 6 0 -2.201503 7.289076 8.044143 18 6 0 -0.883911 7.042025 7.755057 19 6 0 3.024883 4.784650 11.230611 20 6 0 0.118505 6.472683 8.662165 21 6 0 -0.083091 6.450250 10.049404 22 6 0 0.864720 5.895764 10.894658 23 6 0 2.044311 5.357256 10.361277 24 6 0 2.261029 5.385439 8.977207 25 6 0 1.304639 5.938959 8.139587 26 6 0 0.032415 9.655122 2.744641 27 6 0 1.175282 9.360379 2.002063 28 6 0 1.310889 9.852730 0.711456 29 6 0 0.338011 10.644859 0.116705 30 6 0 -0.807302 10.946595 0.847590 31 6 0 -0.939699 10.451101 2.135425 32 1 0 4.000598 11.588810 6.144544 33 1 0 0.960585 12.413036 3.431086 34 1 0 0.909681 8.007574 5.336198 35 1 0 -2.252713 8.928875 4.106255 36 1 0 -2.738879 7.090540 8.960621 37 1 0 -0.979768 6.890255 10.475561 38 1 0 0.707538 5.883423 11.968453 39 1 0 3.177429 4.970992 8.569305 40 1 0 1.464457 5.958258 7.066827 41 1 0 1.957821 8.757775 2.446327 42 1 0 0.481258 11.014233 -0.893021 43 1 0 -1.600144 11.560970 0.433737 44 1 0 -0.963101 11.069052 4.832437 45 1 0 -0.321212 10.070218 6.152900 46 1 0 -0.468321 6.485585 3.631283 47 1 0 -2.245116 6.457310 3.585029 48 1 0 -1.336900 7.394323 2.382033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865280 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635851 4.239402 4.785592 0.000000 5 N 5.395417 3.921206 5.500692 2.796455 0.000000 6 N 5.840052 5.213308 6.137775 3.043466 1.348691 7 N 7.584616 5.393877 5.327547 4.326545 2.190161 8 N 2.554907 5.224630 7.419538 2.753811 4.299470 9 N 9.349281 12.626730 13.095566 8.966086 10.005084 10 C 7.131217 5.889497 5.992019 3.938498 2.076760 11 C 6.573727 4.087553 4.972048 3.668187 1.348107 12 C 4.055693 3.015607 5.780459 2.424082 1.438165 13 C 4.017097 2.882155 4.876730 1.400715 2.470757 14 C 2.850330 2.983422 5.903748 2.437672 3.827575 15 C 3.743953 3.809147 5.661098 2.928890 5.016115 16 C 1.739058 4.190179 7.179688 2.931376 4.221187 17 C 1.716554 6.279598 9.534499 4.965996 5.832735 18 C 2.543372 6.297452 8.779987 4.057154 5.236670 19 C 8.189621 11.510102 12.199925 7.931753 9.005999 20 C 3.981884 7.574712 9.461179 4.720224 5.918158 21 C 4.704448 8.651883 10.794814 6.031657 6.885470 22 C 6.078539 9.876476 11.580335 6.912612 7.784741 23 C 6.764179 10.152199 11.168681 6.719537 7.841892 24 C 6.290060 9.254154 9.882941 5.570076 7.003371 25 C 4.972820 7.937939 8.959633 4.439315 5.994634 26 C 5.247962 2.379054 3.625400 2.349964 2.985552 27 C 6.423163 3.629744 2.350005 2.636647 3.581632 28 C 7.600529 4.087296 1.341356 4.023520 4.594090 29 C 7.836416 3.621489 2.352051 4.934758 5.084926 30 C 6.908810 2.348020 3.611057 4.787692 4.681832 31 C 5.576030 1.357955 4.070969 3.677108 3.674014 32 H 7.901671 6.963027 6.645785 4.664773 3.118336 33 H 6.786303 3.493528 4.684651 4.141975 2.136722 34 H 4.132461 4.777556 5.740701 0.974867 3.120197 35 H 2.848922 2.256496 6.239988 3.357746 4.123699 36 H 2.454828 7.190460 10.613789 6.028238 6.752941 37 H 4.430260 8.650618 11.314312 6.529603 7.126763 38 H 6.783470 10.735765 12.618213 7.931703 8.624097 39 H 7.116259 9.705306 9.731726 5.765573 7.346563 40 H 4.906163 7.326063 7.970647 3.600733 5.523483 41 H 6.566393 4.516082 2.597019 2.234499 3.670415 42 H 8.875729 4.510981 2.592022 5.978581 6.048138 43 H 7.343857 2.557696 4.511990 5.757627 5.425994 44 H 4.149673 2.310352 6.075684 3.361124 2.076645 45 H 3.449106 3.824345 6.738940 2.745946 2.037314 46 H 4.226708 4.648142 5.551294 2.575483 5.108333 47 H 3.521469 4.388566 6.639270 3.918505 5.933090 48 H 4.641981 3.486618 4.936552 3.313427 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326994 6.298627 0.000000 9 N 8.963183 10.974554 7.620739 0.000000 10 C 1.321010 1.357890 5.593109 9.656111 0.000000 11 C 2.205725 1.317772 5.567889 11.123995 2.082089 12 C 2.418198 3.591934 3.337675 9.959363 3.454960 13 C 3.272085 4.321683 2.944300 9.953058 4.222930 14 C 4.572495 5.829142 2.471453 10.029043 5.663974 15 C 5.680095 6.807343 3.164413 10.338881 6.673866 16 C 4.635979 6.352358 1.302427 8.882453 5.892654 17 C 5.885152 7.936151 2.304427 7.762341 7.204328 18 C 5.085417 7.221918 1.375641 6.859405 6.375961 19 C 8.026640 10.107913 6.475114 1.162596 8.811113 20 C 5.437234 7.668853 2.454150 5.392643 6.629234 21 C 6.312525 8.577403 3.722811 4.832255 7.467278 22 C 7.026050 9.267935 4.866387 3.509041 8.056477 23 C 6.971838 9.135949 5.077331 2.592676 7.886988 24 C 6.182864 8.281297 4.238316 3.513035 7.089447 25 C 5.365972 7.508576 2.857686 4.836246 6.420403 26 C 4.015843 4.260445 4.406304 11.285837 4.595147 27 C 4.356948 4.244919 5.177549 11.452788 4.643345 28 C 5.440931 4.805861 6.533423 12.766783 5.489573 29 C 6.146254 5.339313 7.199650 13.853682 6.209647 30 C 5.909988 5.347452 6.670615 13.724931 6.173074 31 C 4.915329 4.834072 5.335648 12.505330 5.420478 32 H 2.098683 2.148337 6.197741 9.299755 1.081124 33 H 3.233185 2.146561 6.075406 12.087198 3.142762 34 H 3.102322 4.806898 1.935241 8.104426 4.176512 35 H 5.074361 6.119505 3.319104 10.931140 6.122872 36 H 6.745024 8.830004 3.347059 7.718435 8.053741 37 H 6.668327 8.912163 4.061906 5.638753 7.862898 38 H 7.843308 10.074602 5.828182 3.484073 8.845169 39 H 6.469937 8.421502 4.882189 3.491918 7.237529 40 H 4.998495 7.006908 2.506869 5.654739 6.018272 41 H 4.117825 4.243309 4.925831 10.643939 4.387668 42 H 7.088853 6.053101 8.276868 14.854375 7.027423 43 H 6.715131 6.067654 7.428277 14.636054 6.969988 44 H 3.253487 3.987828 4.073515 10.907052 4.125937 45 H 2.493579 4.192353 2.731745 9.149948 3.735658 46 H 5.545346 6.777780 2.969543 9.597031 6.505725 47 H 6.583912 7.818526 3.478088 10.542577 7.646852 48 H 6.031347 6.808140 4.165803 11.286725 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304522 1.554906 0.000000 14 C 4.747973 2.550052 1.563625 0.000000 15 C 5.799761 3.915490 2.550969 1.532847 0.000000 16 C 5.398734 2.952738 2.506776 1.501488 2.481851 17 C 7.141610 4.730457 4.785794 3.914220 4.695518 18 C 6.566779 4.325520 4.233942 3.664351 4.352307 19 C 10.168197 8.881890 8.869414 8.898387 9.239744 20 C 7.240396 5.290624 5.234936 4.919600 5.472077 21 C 8.214167 6.311598 6.468818 6.131881 6.771920 22 C 9.070775 7.388699 7.531652 7.326849 7.879904 23 C 9.062046 7.593124 7.570560 7.521997 7.913436 24 C 8.184714 6.767048 6.547801 6.575122 6.839267 25 C 7.230988 5.576242 5.297616 5.214802 5.531590 26 C 3.193879 2.500454 1.520115 2.535435 3.005742 27 C 3.505217 3.549001 2.527359 3.634971 3.696367 28 C 4.156256 4.682095 3.803579 4.789687 4.712247 29 C 4.521209 5.038490 4.344062 5.138024 5.153405 30 C 4.278118 4.361751 3.843316 4.427357 4.680959 31 C 3.628864 3.091629 2.556941 3.118300 3.634095 32 H 3.125424 4.440464 5.149239 6.560745 7.512454 33 H 1.080965 2.858892 3.495459 4.821546 5.815218 34 H 4.214404 2.624510 1.921544 2.517780 3.106525 35 H 4.912311 2.756881 2.171564 1.093883 2.160378 36 H 8.065644 5.686035 5.845253 4.953062 5.700526 37 H 8.463644 6.450736 6.754074 6.297730 7.059300 38 H 9.904841 8.243328 8.491580 8.262071 8.867538 39 H 8.432187 7.239394 6.898451 7.053106 7.174358 40 H 6.692759 5.108571 4.589663 4.584204 4.740970 41 H 3.752541 3.784669 2.716768 3.877910 3.845858 42 H 5.346535 6.082805 5.428270 6.192984 6.127211 43 H 4.971370 5.045135 4.692805 5.099408 5.394169 44 H 2.759303 1.091473 2.191802 2.837902 4.246124 45 H 3.315807 1.091662 2.183788 2.738426 4.175334 46 H 5.931445 4.199319 2.760641 2.162450 1.092021 47 H 6.775714 4.719232 3.508390 2.175933 1.093366 48 H 5.771088 4.235979 2.811632 2.171071 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035189 2.501107 3.718733 1.401990 22 C 5.971347 4.412310 3.772097 2.452293 2.423571 23 C 6.315939 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940510 3.758800 2.454027 2.423172 25 C 4.145800 3.758319 2.480799 3.721035 1.401735 26 C 3.851059 6.218785 5.724702 10.231718 6.719555 27 C 4.874147 7.224936 6.535441 10.465392 7.335702 28 C 6.135545 8.525111 7.894905 11.801518 8.721254 29 C 6.577768 8.975226 8.533343 12.848355 9.512104 30 C 5.862269 8.192168 7.935027 12.667373 9.052104 31 C 4.509423 6.819347 6.573065 11.425803 7.716601 32 H 6.665945 7.782175 6.864798 8.550830 6.898103 33 H 5.689768 7.585121 7.137693 11.103431 7.959967 34 H 2.467150 4.186726 3.162300 7.043112 3.747520 35 H 2.120444 4.265972 4.329848 9.786934 5.693142 36 H 3.493605 1.080797 2.212836 6.609911 2.938616 37 H 4.823093 2.750180 2.726419 4.587036 2.160781 38 H 6.864263 5.083167 4.650566 2.668670 3.409652 39 H 6.173614 5.880666 4.631054 2.672180 3.408917 40 H 3.759028 4.020633 2.676387 4.598846 2.149727 41 H 4.895935 7.126893 6.261139 9.699897 6.873236 42 H 7.646578 10.047233 9.614125 13.865792 10.585785 43 H 6.504000 8.748085 8.633400 13.560305 9.826060 44 H 3.391635 5.112427 4.976438 9.815007 6.079745 45 H 2.538713 3.853186 3.471814 8.057091 4.408176 46 H 2.756636 4.808623 4.181849 8.534954 5.065008 47 H 2.706452 4.536235 4.425371 9.435338 5.600379 48 H 3.435117 5.728709 5.403583 10.204552 6.512118 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977726 9.013783 8.973992 7.876662 6.673370 27 C 8.649396 9.548731 9.308956 8.101335 7.027948 28 C 10.035802 10.934086 10.670812 9.443627 8.396116 29 C 10.790300 11.789639 11.654246 10.481793 9.351283 30 C 10.267180 11.368822 11.396607 10.316578 9.094500 31 C 8.909077 10.036492 10.125029 9.094810 7.838778 32 H 7.637359 8.050347 7.774327 7.037890 6.570328 33 H 8.969181 9.909032 9.949172 9.046421 8.012616 34 H 5.062131 5.946280 5.793357 4.686009 3.506301 35 H 6.794988 8.062293 8.387263 7.527017 6.153220 36 H 2.940855 4.260741 5.276838 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203461 8.986672 8.614954 7.356424 6.386359 42 H 11.869503 12.856716 12.692665 11.500970 10.393477 43 H 10.994633 12.149115 12.260676 11.226608 9.971203 44 H 7.023140 8.176452 8.499248 7.738061 6.511355 45 H 5.323872 6.427812 6.746713 6.049118 4.863909 46 H 6.429769 7.408205 7.271813 6.102342 4.875140 47 H 6.816343 7.963485 8.094865 7.108434 5.797710 48 H 7.826359 8.919507 8.902279 7.776699 6.499634 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571801 5.487119 6.306104 7.116208 7.182344 33 H 2.989782 3.377413 3.751568 3.807778 3.456924 34 H 3.193772 3.607919 4.995378 5.875813 5.633247 35 H 2.757397 4.045364 5.007737 5.056972 4.096255 36 H 7.272934 8.300263 9.595782 10.015752 9.188113 37 H 8.272614 9.085479 10.457586 11.096823 10.448994 38 H 9.988003 10.565838 11.951544 12.777783 12.312759 39 H 8.109187 8.148864 9.437220 10.568893 10.545653 40 H 5.865053 6.108181 7.455282 8.457972 8.289952 41 H 2.145090 1.082991 2.151098 3.407640 3.872053 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873659 3.386640 2.167076 1.085049 44 H 2.710930 3.937418 4.861373 4.910291 3.989771 45 H 3.451607 4.469096 5.685101 6.099217 5.399133 46 H 3.329089 3.690559 4.798817 5.504724 5.269200 47 H 4.014898 4.757385 5.694864 6.019750 5.451107 48 H 2.667906 3.212602 3.980626 4.301514 3.905589 31 32 33 34 35 31 C 0.000000 32 H 6.463277 0.000000 33 H 3.023079 4.157388 0.000000 34 H 4.431250 4.799214 4.800014 0.000000 35 H 2.815200 7.094630 4.787538 3.516005 0.000000 36 H 7.817527 8.578186 8.520021 5.223924 5.213512 37 H 9.068578 8.101739 9.159187 5.588513 6.807674 38 H 10.966563 8.792815 10.751116 6.967042 8.935995 39 H 9.400912 7.095957 9.311268 4.981616 8.066604 40 H 7.091144 6.243856 7.425406 2.739078 5.604186 41 H 3.370405 5.085716 3.914736 3.164293 4.529154 42 H 3.392303 7.889437 4.569935 6.930131 6.067626 43 H 2.136291 7.998900 4.033293 6.554386 4.565212 44 H 2.766999 5.160435 2.733248 3.624050 2.602075 45 H 4.082610 4.580855 3.813145 2.537046 3.036794 46 H 4.264399 7.233991 6.100535 2.668721 3.062568 47 H 4.444753 8.478936 6.765419 3.927168 2.525939 48 H 3.092325 7.761385 5.618401 3.761687 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330156 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296691 4.959805 4.299663 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751323 10.024768 7.301920 5.424916 42 H 11.084174 12.181398 13.848968 11.546676 9.480967 43 H 9.694804 11.092280 13.061761 11.508279 9.207608 44 H 6.001987 7.021928 8.978001 8.264050 6.083235 45 H 4.754670 5.406594 7.239352 6.639398 4.575160 46 H 5.824367 6.875280 8.441187 6.322147 3.977017 47 H 5.435234 7.019115 8.906699 7.513730 5.112035 48 H 6.733175 8.117070 9.917761 8.033308 5.644217 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528130 0.000000 44 H 4.423495 5.905087 4.471730 0.000000 45 H 4.544797 7.154029 6.047052 1.775758 0.000000 46 H 3.528900 6.471451 6.104495 4.764005 4.385178 47 H 4.924781 6.946337 6.032743 4.946489 4.832026 48 H 3.566276 5.209167 4.607179 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740526 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2699642004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2156025215 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000000 0.000004 -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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 -0.000001200 -0.000001009 2 9 -0.000000121 -0.000000510 -0.000000354 3 9 0.000001132 0.000001063 0.000000551 4 8 0.000000306 0.000000507 -0.000000130 5 7 -0.000000699 0.000000109 0.000000381 6 7 -0.000001030 0.000000601 0.000000496 7 7 -0.000000814 0.000000828 0.000000911 8 7 0.000000051 -0.000000455 -0.000000273 9 7 -0.000000405 0.000000644 0.000000547 10 6 -0.000000881 0.000000758 0.000001023 11 6 -0.000000995 0.000000531 0.000000488 12 6 -0.000000429 0.000000152 0.000000233 13 6 -0.000000125 -0.000000427 -0.000000214 14 6 0.000000552 -0.000000386 -0.000000624 15 6 0.000000783 -0.000000182 -0.000000603 16 6 0.000000275 -0.000000603 -0.000000346 17 6 -0.000000371 -0.000000957 -0.000000618 18 6 -0.000000096 -0.000000374 -0.000000723 19 6 -0.000000306 0.000000302 0.000000212 20 6 -0.000000069 -0.000000398 -0.000000191 21 6 -0.000000512 -0.000000498 -0.000000102 22 6 -0.000000402 -0.000000359 -0.000000038 23 6 -0.000000392 0.000000228 0.000000169 24 6 0.000000247 0.000000245 0.000000460 25 6 0.000000027 0.000000114 -0.000000063 26 6 0.000000433 0.000000224 0.000000058 27 6 0.000000665 0.000000436 0.000000317 28 6 0.000000587 0.000000760 0.000000453 29 6 0.000000828 0.000000427 0.000000132 30 6 0.000000343 0.000000057 -0.000000207 31 6 0.000000380 -0.000000183 -0.000000268 32 1 -0.000001126 0.000001102 0.000001133 33 1 -0.000000602 0.000000274 0.000000596 34 1 0.000000231 -0.000000032 0.000000508 35 1 0.000000131 -0.000000663 -0.000000640 36 1 -0.000000434 -0.000001249 -0.000000875 37 1 -0.000000754 -0.000000832 -0.000000502 38 1 -0.000000845 -0.000000394 -0.000000217 39 1 0.000000207 0.000000678 0.000000452 40 1 0.000000381 0.000000251 0.000000099 41 1 0.000000662 0.000000790 0.000000396 42 1 0.000000806 0.000000512 0.000000277 43 1 0.000000351 -0.000000203 -0.000000182 44 1 -0.000000610 -0.000000373 -0.000000102 45 1 -0.000000679 -0.000000233 -0.000000064 46 1 0.000001153 -0.000000170 -0.000000358 47 1 0.000001189 -0.000000630 -0.000000803 48 1 0.000001137 -0.000000284 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000069 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.36D-12 DEPred=-1.03D-11 R= 1.33D-01 Trust test= 1.33D-01 RLast= 5.37D-05 DXMaxT set to 7.10D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00247 0.00311 0.00378 0.00404 0.00521 Eigenvalues --- 0.00803 0.00969 0.01035 0.01393 0.01656 Eigenvalues --- 0.01797 0.01839 0.01941 0.01989 0.02120 Eigenvalues --- 0.02143 0.02155 0.02160 0.02178 0.02184 Eigenvalues --- 0.02200 0.02209 0.02214 0.02247 0.02261 Eigenvalues --- 0.02279 0.02319 0.02344 0.02365 0.02382 Eigenvalues --- 0.02453 0.02501 0.02538 0.03358 0.04559 Eigenvalues --- 0.04794 0.05158 0.05434 0.05505 0.05607 Eigenvalues --- 0.05717 0.05760 0.05883 0.07128 0.07259 Eigenvalues --- 0.07592 0.08076 0.09058 0.09347 0.12447 Eigenvalues --- 0.14966 0.15678 0.15759 0.15955 0.15991 Eigenvalues --- 0.15998 0.15999 0.16002 0.16008 0.16011 Eigenvalues --- 0.16020 0.16027 0.16088 0.17335 0.18427 Eigenvalues --- 0.19290 0.19781 0.20351 0.22046 0.22382 Eigenvalues --- 0.22519 0.22956 0.23319 0.23434 0.23562 Eigenvalues --- 0.23878 0.24313 0.24605 0.24971 0.25008 Eigenvalues --- 0.25039 0.25257 0.25877 0.26144 0.26590 Eigenvalues --- 0.28067 0.29289 0.29857 0.30023 0.31550 Eigenvalues --- 0.32803 0.34653 0.35663 0.36647 0.37249 Eigenvalues --- 0.38618 0.39238 0.40738 0.42195 0.42589 Eigenvalues --- 0.42934 0.44956 0.45821 0.45871 0.46210 Eigenvalues --- 0.46445 0.47017 0.47256 0.47350 0.47682 Eigenvalues --- 0.48471 0.48614 0.49108 0.49810 0.49862 Eigenvalues --- 0.50367 0.50415 0.50883 0.51784 0.52043 Eigenvalues --- 0.52753 0.54328 0.54866 0.58779 0.59506 Eigenvalues --- 0.60549 0.61917 0.62116 0.62966 0.63734 Eigenvalues --- 0.65010 0.66330 0.67180 0.67831 0.74771 Eigenvalues --- 0.78615 1.13606 1.38488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.75966105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47257562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21138 A15 1.94111 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 -0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92879 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 -0.00000 0.00000 -0.00001 -0.00001 -3.03232 D8 0.01233 -0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04807 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10633 D14 -1.58724 -0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50357 -0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 -0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 0.00000 0.00000 -0.00000 -0.00000 -0.71510 D19 -2.76737 -0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 -0.00001 -0.00001 0.88130 D31 3.00777 -0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16144 0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01114 -0.00000 0.00000 -0.00001 -0.00001 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00001 -0.00001 -1.14560 D35 0.96839 -0.00000 0.00000 -0.00000 -0.00000 0.96838 D36 -1.17289 -0.00000 0.00000 -0.00001 -0.00001 -1.17290 D37 0.95356 0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09889 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97822 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33915 0.00000 0.00000 0.00001 0.00001 2.33916 D64 -0.80061 0.00000 0.00000 0.00001 0.00001 -0.80060 D65 -1.81224 0.00000 0.00000 0.00001 0.00001 -1.81222 D66 1.33119 0.00000 0.00000 0.00001 0.00001 1.33120 D67 0.27658 0.00000 0.00000 0.00001 0.00001 0.27659 D68 -2.86318 0.00000 0.00000 0.00001 0.00001 -2.86317 D69 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84878 0.00000 0.00000 0.00001 0.00001 2.84879 D74 -0.29227 0.00000 0.00000 0.00001 0.00001 -0.29226 D75 -0.30745 0.00000 0.00000 0.00001 0.00001 -0.30744 D76 2.83468 0.00000 0.00000 0.00001 0.00001 2.83469 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12743 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000016 0.000004 NO Predicted change in Energy=-5.328636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998057 7.959866 6.679551 2 9 0 -2.064867 10.775466 2.823053 3 9 0 2.419949 9.554916 0.018260 4 8 0 1.044853 8.400300 4.454234 5 7 0 1.092564 11.115113 5.123303 6 7 0 2.056463 10.808943 6.015562 7 7 0 2.800398 12.353828 4.535347 8 7 0 -0.522653 7.364125 6.467373 9 7 0 3.819499 4.317038 11.938809 10 6 0 3.054243 11.580013 5.621918 11 6 0 1.557303 12.026497 4.245357 12 6 0 -0.153844 10.397630 5.125033 13 6 0 -0.095301 9.165687 4.178130 14 6 0 -1.388809 8.304640 4.352358 15 6 0 -1.360947 7.081316 3.429145 16 6 0 -1.512523 7.859441 5.780980 17 6 0 -2.201511 7.289061 8.044137 18 6 0 -0.883915 7.042021 7.755055 19 6 0 3.024892 4.784675 11.230612 20 6 0 0.118503 6.472686 8.662164 21 6 0 -0.083100 6.450237 10.049401 22 6 0 0.864714 5.895758 10.894656 23 6 0 2.044317 5.357273 10.361277 24 6 0 2.261042 5.385471 8.977209 25 6 0 1.304648 5.938984 8.139588 26 6 0 0.032412 9.655123 2.744641 27 6 0 1.175277 9.360377 2.002062 28 6 0 1.310885 9.852729 0.711456 29 6 0 0.338009 10.644861 0.116706 30 6 0 -0.807302 10.946600 0.847592 31 6 0 -0.939700 10.451105 2.135427 32 1 0 4.000607 11.588776 6.144553 33 1 0 0.960607 12.413025 3.431088 34 1 0 0.909677 8.007572 5.336197 35 1 0 -2.252718 8.928881 4.106258 36 1 0 -2.738887 7.090518 8.960613 37 1 0 -0.979786 6.890224 10.475557 38 1 0 0.707526 5.883405 11.968449 39 1 0 3.177451 4.971041 8.569308 40 1 0 1.464473 5.958295 7.066829 41 1 0 1.957815 8.757770 2.446325 42 1 0 0.481255 11.014235 -0.893020 43 1 0 -1.600143 11.560979 0.433741 44 1 0 -0.963095 11.069056 4.832436 45 1 0 -0.321215 10.070218 6.152901 46 1 0 -0.468332 6.485588 3.631274 47 1 0 -2.245127 6.457316 3.585027 48 1 0 -1.336914 7.394332 2.382030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865288 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635854 4.239402 4.785592 0.000000 5 N 5.395430 3.921209 5.500693 2.796451 0.000000 6 N 5.840060 5.213310 6.137779 3.043462 1.348691 7 N 7.584629 5.393884 5.327544 4.326535 2.190161 8 N 2.554907 5.224628 7.419536 2.753808 4.299460 9 N 9.349281 12.626721 13.095557 8.966078 10.005055 10 C 7.131226 5.889502 5.992022 3.938490 2.076760 11 C 6.573743 4.087560 4.972044 3.668179 1.348107 12 C 4.055708 3.015606 5.780459 2.424082 1.438165 13 C 4.017102 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983423 5.903747 2.437671 3.827574 15 C 3.743944 3.809146 5.661096 2.928891 5.016114 16 C 1.739058 4.190181 7.179688 2.931375 4.221187 17 C 1.716554 6.279603 9.534500 4.965998 5.832741 18 C 2.543372 6.297452 8.779986 4.057153 5.236665 19 C 8.189621 11.510095 12.199917 7.931746 9.005973 20 C 3.981884 7.574711 9.461176 4.720222 5.918146 21 C 4.704449 8.651885 10.794817 6.031660 6.885470 22 C 6.078540 9.876476 11.580336 6.912613 7.784735 23 C 6.764179 10.152194 11.168675 6.719531 7.841870 24 C 6.290060 9.254144 9.882929 5.570064 7.003337 25 C 4.972820 7.937930 8.959622 4.439302 5.994603 26 C 5.247967 2.379053 3.625400 2.349963 2.985553 27 C 6.423166 3.629744 2.350005 2.636647 3.581632 28 C 7.600531 4.087296 1.341356 4.023520 4.594091 29 C 7.836420 3.621489 2.352051 4.934758 5.084929 30 C 6.908816 2.348020 3.611057 4.787692 4.681836 31 C 5.576036 1.357955 4.070969 3.677107 3.674017 32 H 7.901677 6.963032 6.645790 4.664765 3.118336 33 H 6.786321 3.493537 4.684641 4.141966 2.136721 34 H 4.132464 4.777556 5.740701 0.974867 3.120189 35 H 2.848922 2.256498 6.239989 3.357746 4.123700 36 H 2.454827 7.190466 10.613790 6.028240 6.752950 37 H 4.430261 8.650626 11.314321 6.529612 7.126777 38 H 6.783471 10.735767 12.618217 7.931707 8.624097 39 H 7.116259 9.705292 9.731707 5.765554 7.346517 40 H 4.906163 7.326050 7.970630 3.600711 5.523439 41 H 6.566394 4.516082 2.597019 2.234499 3.670414 42 H 8.875732 4.510981 2.592022 5.978581 6.048142 43 H 7.343863 2.557696 4.511990 5.757627 5.425999 44 H 4.149695 2.310351 6.075681 3.361124 2.076646 45 H 3.449120 3.824341 6.738942 2.745949 2.037314 46 H 4.226700 4.648139 5.551289 2.575483 5.108331 47 H 3.521454 4.388566 6.639268 3.918505 5.933089 48 H 4.641973 3.486615 4.936552 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326979 6.298613 0.000000 9 N 8.963146 10.974508 7.620738 0.000000 10 C 1.321010 1.357890 5.593093 9.656063 0.000000 11 C 2.205725 1.317773 5.567879 11.123960 2.082089 12 C 2.418198 3.591934 3.337671 9.959348 3.454960 13 C 3.272084 4.321680 2.944298 9.953050 4.222928 14 C 4.572492 5.829139 2.471453 10.029042 5.663970 15 C 5.680092 6.807338 3.164419 10.338890 6.673861 16 C 4.635974 6.352355 1.302427 8.882452 5.892649 17 C 5.885153 7.936155 2.304427 7.762342 7.204329 18 C 5.085407 7.221910 1.375641 6.859405 6.375950 19 C 8.026606 10.107871 6.475113 1.162596 8.811069 20 C 5.437216 7.668834 2.454150 5.392643 6.629212 21 C 6.312520 8.577398 3.722812 4.832255 7.467271 22 C 7.026038 9.267921 4.866387 3.509041 8.056461 23 C 6.971807 9.135913 5.077330 2.592676 7.886949 24 C 6.182819 8.281246 4.238314 3.513035 7.089393 25 C 5.365931 7.508532 2.857684 4.836245 6.420355 26 C 4.015845 4.260444 4.406302 11.285828 4.595148 27 C 4.356951 4.244915 5.177547 11.452779 4.643346 28 C 5.440935 4.805860 6.533421 12.766773 5.489576 29 C 6.146260 5.339318 7.199648 13.853673 6.209653 30 C 5.909993 5.347460 6.670614 13.724922 6.173081 31 C 4.915332 4.834077 5.335647 12.505321 5.420482 32 H 2.098683 2.148337 6.197723 9.299698 1.081124 33 H 3.233185 2.146561 6.075399 12.087166 3.142762 34 H 3.102311 4.806883 1.935239 8.104419 4.176498 35 H 5.074359 6.119507 3.319103 10.931138 6.122872 36 H 6.745028 8.830012 3.347059 7.718438 8.053745 37 H 6.668338 8.912175 4.061908 5.638753 7.862909 38 H 7.843305 10.074597 5.828183 3.484073 8.845162 39 H 6.469879 8.421434 4.882187 3.491918 7.237458 40 H 4.998440 7.006850 2.506865 5.654739 6.018210 41 H 4.117827 4.243300 4.925829 10.643930 4.387665 42 H 7.088860 6.053107 8.276867 14.854366 7.027431 43 H 6.715136 6.067664 7.428276 14.636045 6.969997 44 H 3.253487 3.987829 4.073515 10.907039 4.125938 45 H 2.493578 4.192353 2.731740 9.149936 3.735658 46 H 5.545342 6.777771 2.969551 9.597044 6.505717 47 H 6.583908 7.818522 3.478094 10.542589 7.646847 48 H 6.031346 6.808137 4.165808 11.286734 6.877431 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554906 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915490 2.550969 1.532847 0.000000 16 C 5.398734 2.952741 2.506776 1.501489 2.481850 17 C 7.141618 4.730466 4.785797 3.914220 4.695515 18 C 6.566774 4.325521 4.233942 3.664351 4.352310 19 C 10.168165 8.881876 8.869406 8.898387 9.239753 20 C 7.240382 5.290619 5.234933 4.919601 5.472083 21 C 8.214166 6.311602 6.468821 6.131883 6.771923 22 C 9.070767 7.388698 7.531652 7.326851 7.879909 23 C 9.062020 7.593113 7.570554 7.521996 7.913444 24 C 8.184674 6.767028 6.547789 6.575120 6.839277 25 C 7.230953 5.576223 5.297605 5.214801 5.531599 26 C 3.193878 2.500454 1.520115 2.535435 3.005741 27 C 3.505213 3.549001 2.527359 3.634971 3.696365 28 C 4.156254 4.682095 3.803579 4.789687 4.712245 29 C 4.521212 5.038490 4.344062 5.138024 5.153403 30 C 4.278124 4.361751 3.843316 4.427357 4.680957 31 C 3.628869 3.091629 2.556940 3.118300 3.634093 32 H 3.125424 4.440463 5.149237 6.560740 7.512449 33 H 1.080965 2.858892 3.495456 4.821547 5.815215 34 H 4.214392 2.624508 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065654 5.686046 5.845257 4.953062 5.700521 37 H 8.463659 6.450751 6.754083 6.297733 7.059301 38 H 9.904840 8.243333 8.491583 8.262073 8.867541 39 H 8.432134 7.239366 6.898434 7.053104 7.174370 40 H 6.692712 5.108543 4.589645 4.584201 4.740983 41 H 3.752533 3.784669 2.716768 3.877910 3.845857 42 H 5.346539 6.082805 5.428270 6.192983 6.127208 43 H 4.971378 5.045134 4.692805 5.099408 5.394167 44 H 2.759304 1.091473 2.191802 2.837905 4.246126 45 H 3.315808 1.091662 2.183789 2.738426 4.175334 46 H 5.931438 4.199319 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508390 2.175933 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035189 2.501107 3.718733 1.401990 22 C 5.971348 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529575 4.940512 3.758800 2.454027 2.423172 25 C 4.145798 3.758320 2.480799 3.721035 1.401735 26 C 3.851059 6.218788 5.724702 10.231711 6.719553 27 C 4.874147 7.224937 6.535440 10.465384 7.335700 28 C 6.135545 8.525112 7.894905 11.801510 8.721251 29 C 6.577769 8.975228 8.533342 12.848347 9.512102 30 C 5.862270 8.192171 7.935027 12.667365 9.052102 31 C 4.509424 6.819351 6.573065 11.425796 7.716599 32 H 6.665938 7.782174 6.864783 8.550778 6.898077 33 H 5.689771 7.585131 7.137691 11.103403 7.959957 34 H 2.467150 4.186728 3.162299 7.043105 3.747517 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493605 1.080797 2.212836 6.609914 2.938617 37 H 4.823095 2.750179 2.726420 4.587035 2.160781 38 H 6.864264 5.083167 4.650566 2.668670 3.409652 39 H 6.173612 5.880667 4.631054 2.672180 3.408917 40 H 3.759025 4.020635 2.676387 4.598846 2.149727 41 H 4.895934 7.126893 6.261138 9.699889 6.873233 42 H 7.646578 10.047235 9.614124 13.865784 10.585783 43 H 6.504001 8.748088 8.633400 13.560297 9.826058 44 H 3.391642 5.112441 4.976442 9.814995 6.079744 45 H 2.538715 3.853195 3.471815 8.057080 4.408173 46 H 2.756636 4.808621 4.181853 8.534966 5.065016 47 H 2.706450 4.536229 4.425372 9.435349 5.600384 48 H 3.435117 5.728706 5.403585 10.204561 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412758 1.386606 0.000000 26 C 7.977729 9.013784 8.973986 7.876651 6.673360 27 C 8.649399 9.548731 9.308950 8.101323 7.027937 28 C 10.035805 10.934087 10.670806 9.443615 8.396106 29 C 10.790303 11.789640 11.654240 10.481782 9.351273 30 C 10.267183 11.368823 11.396601 10.316567 9.094490 31 C 8.909080 10.036493 10.125023 9.094799 7.838768 32 H 7.637349 8.050326 7.774282 7.037827 6.570275 33 H 8.969182 9.909026 9.949149 9.046386 8.012586 34 H 5.062133 5.946280 5.793351 4.685997 3.506289 35 H 6.794988 8.062292 8.387261 7.527014 6.153217 36 H 2.940854 4.260742 5.276840 5.282685 4.283724 37 H 1.085930 2.137004 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203464 8.986673 8.614948 7.356412 6.386347 42 H 11.869506 12.856717 12.692659 11.500959 10.393467 43 H 10.994636 12.149115 12.260670 11.226597 9.971194 44 H 7.023148 8.176454 8.499240 7.738045 6.511340 45 H 5.323878 6.427813 6.746704 6.049100 4.863892 46 H 6.429775 7.408213 7.271824 6.102357 4.875154 47 H 6.816344 7.963488 8.094874 7.108449 5.797724 48 H 7.826362 8.919512 8.902287 7.776709 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571803 5.487120 6.306109 7.116216 7.182351 33 H 2.989779 3.377405 3.751561 3.807776 3.456929 34 H 3.193772 3.607919 4.995378 5.875814 5.633248 35 H 2.757399 4.045365 5.007739 5.056974 4.096257 36 H 7.272937 8.300264 9.595784 10.015755 9.188117 37 H 8.272623 9.085488 10.457595 11.096833 10.449003 38 H 9.988007 10.565842 11.951547 12.777787 12.312762 39 H 8.109170 8.148846 9.437202 10.568876 10.545637 40 H 5.865036 6.108163 7.455265 8.457957 8.289937 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873659 3.386640 2.167076 1.085048 44 H 2.710928 3.937416 4.861370 4.910288 3.989768 45 H 3.451607 4.469097 5.685102 6.099217 5.399132 46 H 3.329086 3.690554 4.798811 5.504719 5.269195 47 H 4.014897 4.757384 5.694863 6.019749 5.451106 48 H 2.667905 3.212602 3.980625 4.301511 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463282 0.000000 33 H 3.023083 4.157388 0.000000 34 H 4.431250 4.799198 4.800005 0.000000 35 H 2.815201 7.094629 4.787543 3.516006 0.000000 36 H 7.817531 8.578188 8.520034 5.223926 5.213512 37 H 9.068586 8.101747 9.159203 5.588521 6.807676 38 H 10.966566 8.792805 10.751117 6.967045 8.935995 39 H 9.400896 7.095875 9.311220 4.981598 8.066600 40 H 7.091129 6.243788 7.425364 2.739055 5.604183 41 H 3.370405 5.085714 3.914725 3.164293 4.529155 42 H 3.392303 7.889447 4.569935 6.930131 6.067627 43 H 2.136291 7.998909 4.033301 6.554386 4.565214 44 H 2.766997 5.160435 2.733250 3.624049 2.602079 45 H 4.082609 4.580855 3.813145 2.537047 3.036791 46 H 4.264396 7.233983 6.100528 2.668727 3.062568 47 H 4.444753 8.478929 6.765419 3.927172 2.525940 48 H 3.092322 7.761383 5.618398 3.761694 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330153 0.000000 38 H 4.730958 2.467678 0.000000 39 H 6.296694 4.959805 4.299663 0.000000 40 H 4.747272 4.296781 4.960288 2.483225 0.000000 41 H 8.202116 8.751332 10.024772 7.301900 5.424897 42 H 11.084177 12.181407 13.848972 11.546658 9.480952 43 H 9.694808 11.092289 13.061764 11.508263 9.207594 44 H 6.002004 7.021947 8.978008 8.264025 6.083213 45 H 4.754682 5.406610 7.239359 6.639374 4.575134 46 H 5.824364 6.875284 8.441194 6.322164 3.977035 47 H 5.435225 7.019111 8.906700 7.513749 5.112054 48 H 6.733171 8.117072 9.917766 8.033320 5.644228 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528130 0.000000 44 H 4.423493 5.905083 4.471727 0.000000 45 H 4.544800 7.154029 6.047050 1.775757 0.000000 46 H 3.528896 6.471445 6.104491 4.764007 4.385181 47 H 4.924780 6.946335 6.032742 4.946492 4.832025 48 H 3.566278 5.209164 4.607175 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705737050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162120070 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000007 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 -0.000001085 -0.000000926 2 9 -0.000000107 -0.000000541 -0.000000395 3 9 0.000001113 0.000001059 0.000000567 4 8 0.000000316 0.000000438 -0.000000089 5 7 -0.000000894 0.000000191 0.000000235 6 7 -0.000000786 0.000000450 0.000000810 7 7 -0.000001082 0.000000801 0.000000984 8 7 0.000000047 -0.000000359 -0.000000314 9 7 -0.000000338 0.000000569 0.000000606 10 6 -0.000000999 0.000000866 0.000000767 11 6 -0.000000565 0.000000612 0.000000510 12 6 -0.000000510 0.000000089 0.000000181 13 6 0.000000036 -0.000000270 -0.000000150 14 6 0.000000425 -0.000000348 -0.000000539 15 6 0.000000850 -0.000000263 -0.000000613 16 6 0.000000136 -0.000000616 -0.000000502 17 6 -0.000000318 -0.000001005 -0.000000725 18 6 -0.000000115 -0.000000516 -0.000000437 19 6 -0.000000234 0.000000294 0.000000306 20 6 -0.000000109 -0.000000336 -0.000000193 21 6 -0.000000540 -0.000000489 -0.000000271 22 6 -0.000000615 -0.000000236 -0.000000024 23 6 -0.000000288 0.000000165 0.000000187 24 6 0.000000157 0.000000266 0.000000204 25 6 0.000000053 0.000000101 0.000000040 26 6 0.000000356 0.000000177 0.000000030 27 6 0.000000636 0.000000447 0.000000322 28 6 0.000000656 0.000000753 0.000000376 29 6 0.000000740 0.000000420 0.000000124 30 6 0.000000328 0.000000027 -0.000000077 31 6 0.000000383 -0.000000125 -0.000000274 32 1 -0.000001127 0.000001070 0.000001167 33 1 -0.000000657 0.000000300 0.000000578 34 1 0.000000170 0.000000052 0.000000387 35 1 0.000000243 -0.000000701 -0.000000607 36 1 -0.000000410 -0.000001253 -0.000000888 37 1 -0.000000764 -0.000000785 -0.000000466 38 1 -0.000000816 -0.000000389 -0.000000113 39 1 0.000000283 0.000000627 0.000000451 40 1 0.000000381 0.000000217 0.000000059 41 1 0.000000684 0.000000785 0.000000411 42 1 0.000000849 0.000000530 0.000000276 43 1 0.000000362 -0.000000211 -0.000000218 44 1 -0.000000595 -0.000000378 -0.000000138 45 1 -0.000000641 -0.000000295 -0.000000010 46 1 0.000001142 -0.000000156 -0.000000368 47 1 0.000001158 -0.000000637 -0.000000822 48 1 0.000001130 -0.000000311 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000041 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 4.55D-12 DEPred=-5.33D-12 R=-8.53D-01 Trust test=-8.53D-01 RLast= 4.13D-05 DXMaxT set to 3.55D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 ITU= 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00218 0.00332 0.00380 0.00452 0.00719 Eigenvalues --- 0.00819 0.00978 0.01044 0.01459 0.01633 Eigenvalues --- 0.01796 0.01828 0.01921 0.02007 0.02110 Eigenvalues --- 0.02139 0.02155 0.02161 0.02181 0.02185 Eigenvalues --- 0.02205 0.02212 0.02241 0.02246 0.02257 Eigenvalues --- 0.02277 0.02314 0.02343 0.02379 0.02399 Eigenvalues --- 0.02458 0.02500 0.02592 0.03413 0.04586 Eigenvalues --- 0.04787 0.05187 0.05466 0.05529 0.05597 Eigenvalues --- 0.05718 0.05727 0.05969 0.07180 0.07328 Eigenvalues --- 0.07764 0.08047 0.09066 0.09228 0.12416 Eigenvalues --- 0.15054 0.15594 0.15765 0.15937 0.15993 Eigenvalues --- 0.15998 0.15999 0.16001 0.16008 0.16011 Eigenvalues --- 0.16015 0.16046 0.16099 0.17382 0.18510 Eigenvalues --- 0.19405 0.19700 0.20602 0.22033 0.22404 Eigenvalues --- 0.22576 0.22845 0.22964 0.23437 0.23581 Eigenvalues --- 0.23866 0.24276 0.24460 0.24971 0.24996 Eigenvalues --- 0.25017 0.25299 0.25869 0.26185 0.26449 Eigenvalues --- 0.27995 0.29138 0.29706 0.30159 0.31873 Eigenvalues --- 0.32832 0.34632 0.35617 0.36668 0.37312 Eigenvalues --- 0.38651 0.39329 0.40720 0.42189 0.42559 Eigenvalues --- 0.42921 0.44758 0.45477 0.45926 0.46192 Eigenvalues --- 0.46490 0.47034 0.47306 0.47395 0.47714 Eigenvalues --- 0.48509 0.48713 0.49281 0.49634 0.49875 Eigenvalues --- 0.50380 0.50483 0.50677 0.51796 0.52056 Eigenvalues --- 0.52729 0.54203 0.54865 0.58919 0.59526 Eigenvalues --- 0.60390 0.61930 0.62141 0.62996 0.63752 Eigenvalues --- 0.64996 0.66279 0.66565 0.67838 0.74679 Eigenvalues --- 0.78552 1.12998 1.38520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.57197249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18131580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53479 R5 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 -0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 0.00000 0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 -0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10633 0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 -0.00000 0.00000 -0.00000 -0.00000 -1.58724 D15 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 D16 0.50357 -0.00000 0.00000 -0.00000 -0.00000 0.50357 D17 1.42501 0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 0.00000 0.00000 -0.00000 -0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88130 0.00000 0.00000 0.00000 0.00000 0.88130 D31 3.00776 0.00000 0.00000 0.00000 0.00000 3.00776 D32 -1.16144 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14560 0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 -0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 -0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00000 -0.00000 -0.80060 D65 -1.81222 -0.00000 0.00000 -0.00000 -0.00000 -1.81223 D66 1.33120 -0.00000 0.00000 -0.00000 -0.00000 1.33120 D67 0.27659 -0.00000 0.00000 -0.00000 -0.00000 0.27659 D68 -2.86317 0.00000 0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84879 -0.00000 0.00000 -0.00001 -0.00001 2.84878 D74 -0.29226 -0.00000 0.00000 -0.00001 -0.00001 -0.29227 D75 -0.30744 -0.00000 0.00000 -0.00001 -0.00001 -0.30745 D76 2.83469 -0.00000 0.00000 -0.00001 -0.00001 2.83468 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12743 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 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=-2.381292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959868 6.679551 2 9 0 -2.064868 10.775463 2.823052 3 9 0 2.419953 9.554921 0.018263 4 8 0 1.044854 8.400301 4.454235 5 7 0 1.092560 11.115114 5.123304 6 7 0 2.056460 10.808946 6.015563 7 7 0 2.800393 12.353832 4.535348 8 7 0 -0.522652 7.364122 6.467371 9 7 0 3.819497 4.317033 11.938808 10 6 0 3.054239 11.580018 5.621919 11 6 0 1.557299 12.026499 4.245358 12 6 0 -0.153847 10.397629 5.125033 13 6 0 -0.095301 9.165687 4.178130 14 6 0 -1.388808 8.304638 4.352357 15 6 0 -1.360944 7.081314 3.429144 16 6 0 -1.512523 7.859439 5.780979 17 6 0 -2.201509 7.289064 8.044138 18 6 0 -0.883914 7.042022 7.755055 19 6 0 3.024891 4.784671 11.230610 20 6 0 0.118504 6.472685 8.662163 21 6 0 -0.083094 6.450249 10.049402 22 6 0 0.864721 5.895769 10.894656 23 6 0 2.044316 5.357270 10.361276 24 6 0 2.261036 5.385456 8.977206 25 6 0 1.304642 5.938971 8.139586 26 6 0 0.032413 9.655123 2.744641 27 6 0 1.175279 9.360379 2.002063 28 6 0 1.310887 9.852732 0.711457 29 6 0 0.338011 10.644863 0.116707 30 6 0 -0.807302 10.946600 0.847592 31 6 0 -0.939699 10.451104 2.135427 32 1 0 4.000603 11.588782 6.144554 33 1 0 0.960602 12.413026 3.431089 34 1 0 0.909678 8.007572 5.336198 35 1 0 -2.252717 8.928878 4.106256 36 1 0 -2.738885 7.090522 8.960614 37 1 0 -0.979774 6.890247 10.475558 38 1 0 0.707537 5.883426 11.968450 39 1 0 3.177439 4.971016 8.569304 40 1 0 1.464462 5.958273 7.066826 41 1 0 1.957818 8.757774 2.446327 42 1 0 0.481257 11.014237 -0.893019 43 1 0 -1.600143 11.560977 0.433741 44 1 0 -0.963098 11.069054 4.832437 45 1 0 -0.321217 10.070216 6.152901 46 1 0 -0.468328 6.485587 3.631274 47 1 0 -2.245123 6.457313 3.585025 48 1 0 -1.336910 7.394330 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865286 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635852 4.239402 4.785592 0.000000 5 N 5.395426 3.921209 5.500692 2.796451 0.000000 6 N 5.840056 5.213310 6.137778 3.043462 1.348691 7 N 7.584624 5.393883 5.327542 4.326535 2.190161 8 N 2.554907 5.224628 7.419536 2.753808 4.299461 9 N 9.349281 12.626721 13.095556 8.966078 10.005058 10 C 7.131222 5.889501 5.992020 3.938491 2.076760 11 C 6.573738 4.087559 4.972043 3.668179 1.348107 12 C 4.055703 3.015606 5.780459 2.424082 1.438165 13 C 4.017100 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743947 3.809146 5.661097 2.928891 5.016114 16 C 1.739058 4.190181 7.179688 2.931375 4.221186 17 C 1.716554 6.279601 9.534499 4.965996 5.832737 18 C 2.543372 6.297451 8.779985 4.057152 5.236663 19 C 8.189621 11.510095 12.199917 7.931745 9.005976 20 C 3.981884 7.574710 9.461176 4.720221 5.918146 21 C 4.704449 8.651881 10.794812 6.031655 6.885461 22 C 6.078540 9.876472 11.580331 6.912608 7.784727 23 C 6.764179 10.152193 11.168674 6.719530 7.841872 24 C 6.290059 9.254147 9.882933 5.570068 7.003348 25 C 4.972819 7.937934 8.959626 4.439307 5.994614 26 C 5.247965 2.379053 3.625400 2.349963 2.985552 27 C 6.423165 3.629744 2.350005 2.636647 3.581631 28 C 7.600530 4.087296 1.341356 4.023520 4.594090 29 C 7.836419 3.621489 2.352051 4.934758 5.084928 30 C 6.908814 2.348020 3.611057 4.787692 4.681835 31 C 5.576034 1.357955 4.070969 3.677107 3.674017 32 H 7.901674 6.963031 6.645788 4.664765 3.118337 33 H 6.786316 3.493535 4.684640 4.141966 2.136721 34 H 4.132463 4.777557 5.740701 0.974867 3.120190 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454828 7.190463 10.613789 6.028238 6.752945 37 H 4.430261 8.650618 11.314312 6.529603 7.126759 38 H 6.783471 10.735762 12.618210 7.931701 8.624085 39 H 7.116258 9.705298 9.731715 5.765562 7.346535 40 H 4.906162 7.326057 7.970638 3.600722 5.523459 41 H 6.566393 4.516082 2.597019 2.234499 3.670413 42 H 8.875731 4.510981 2.592022 5.978581 6.048141 43 H 7.343861 2.557696 4.511990 5.757627 5.425998 44 H 4.149689 2.310351 6.075682 3.361124 2.076646 45 H 3.449115 3.824342 6.738941 2.745949 2.037314 46 H 4.226703 4.648139 5.551290 2.575483 5.108331 47 H 3.521458 4.388566 6.639269 3.918505 5.933089 48 H 4.641975 3.486615 4.936553 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326981 6.298615 0.000000 9 N 8.963151 10.974513 7.620738 0.000000 10 C 1.321011 1.357889 5.593095 9.656068 0.000000 11 C 2.205725 1.317773 5.567880 11.123964 2.082089 12 C 2.418198 3.591934 3.337672 9.959349 3.454960 13 C 3.272084 4.321680 2.944298 9.953050 4.222928 14 C 4.572492 5.829139 2.471453 10.029042 5.663971 15 C 5.680093 6.807338 3.164417 10.338888 6.673862 16 C 4.635975 6.352354 1.302427 8.882451 5.892649 17 C 5.885149 7.936151 2.304427 7.762342 7.204325 18 C 5.085406 7.221908 1.375641 6.859405 6.375948 19 C 8.026610 10.107875 6.475112 1.162596 8.811073 20 C 5.437216 7.668834 2.454150 5.392642 6.629213 21 C 6.312510 8.577388 3.722811 4.832254 7.467261 22 C 7.026030 9.267913 4.866387 3.509041 8.056452 23 C 6.971810 9.135916 5.077329 2.592676 7.886953 24 C 6.182833 8.281261 4.238315 3.513035 7.089408 25 C 5.365945 7.508545 2.857685 4.836246 6.420369 26 C 4.015844 4.260443 4.406302 11.285828 4.595147 27 C 4.356950 4.244914 5.177547 11.452778 4.643344 28 C 5.440934 4.805858 6.533421 12.766773 5.489574 29 C 6.146259 5.339316 7.199648 13.853673 6.209651 30 C 5.909992 5.347458 6.670614 13.724923 6.173080 31 C 4.915331 4.834076 5.335647 12.505322 5.420481 32 H 2.098683 2.148337 6.197725 9.299705 1.081124 33 H 3.233185 2.146561 6.075399 12.087169 3.142762 34 H 3.102313 4.806885 1.935239 8.104418 4.176499 35 H 5.074359 6.119506 3.319103 10.931138 6.122872 36 H 6.745023 8.830006 3.347059 7.718436 8.053740 37 H 6.668319 8.912156 4.061906 5.638753 7.862889 38 H 7.843291 10.074583 5.828182 3.484072 8.845147 39 H 6.469901 8.421458 4.882188 3.491918 7.237483 40 H 4.998465 7.006873 2.506867 5.654739 6.018236 41 H 4.117826 4.243299 4.925829 10.643930 4.387663 42 H 7.088859 6.053105 8.276866 14.854366 7.027430 43 H 6.715135 6.067662 7.428275 14.636045 6.969995 44 H 3.253487 3.987829 4.073515 10.907040 4.125938 45 H 2.493578 4.192354 2.731741 9.149937 3.735658 46 H 5.545342 6.777771 2.969549 9.597041 6.505718 47 H 6.583908 7.818522 3.478093 10.542586 7.646847 48 H 6.031346 6.808136 4.165807 11.286732 6.877431 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915490 2.550969 1.532847 0.000000 16 C 5.398733 2.952740 2.506776 1.501489 2.481850 17 C 7.141613 4.730461 4.785795 3.914220 4.695517 18 C 6.566772 4.325518 4.233940 3.664351 4.352310 19 C 10.168168 8.881877 8.869406 8.898386 9.239751 20 C 7.240382 5.290618 5.234932 4.919600 5.472082 21 C 8.214157 6.311594 6.468816 6.131881 6.771924 22 C 9.070759 7.388692 7.531648 7.326849 7.879909 23 C 9.062022 7.593113 7.570554 7.521996 7.913442 24 C 8.184685 6.767035 6.547793 6.575121 6.839274 25 C 7.230964 5.576231 5.297609 5.214802 5.531596 26 C 3.193877 2.500454 1.520115 2.535435 3.005741 27 C 3.505212 3.549001 2.527359 3.634971 3.696366 28 C 4.156253 4.682095 3.803579 4.789687 4.712245 29 C 4.521210 5.038490 4.344063 5.138023 5.153403 30 C 4.278122 4.361751 3.843316 4.427357 4.680957 31 C 3.628867 3.091629 2.556940 3.118300 3.634093 32 H 3.125424 4.440463 5.149237 6.560741 7.512449 33 H 1.080964 2.858892 3.495456 4.821546 5.815215 34 H 4.214394 2.624509 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065649 5.686041 5.845255 4.953062 5.700524 37 H 8.463641 6.450737 6.754074 6.297730 7.059302 38 H 9.904827 8.243323 8.491577 8.262071 8.867542 39 H 8.432153 7.239378 6.898442 7.053105 7.174366 40 H 6.692732 5.108558 4.589654 4.584203 4.740978 41 H 3.752532 3.784669 2.716769 3.877910 3.845858 42 H 5.346538 6.082805 5.428270 6.192983 6.127208 43 H 4.971376 5.045134 4.692805 5.099408 5.394167 44 H 2.759304 1.091473 2.191803 2.837905 4.246125 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931438 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508390 2.175933 1.093366 48 H 5.771085 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035190 2.501107 3.718732 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758799 2.454027 2.423172 25 C 4.145798 3.758319 2.480799 3.721034 1.401735 26 C 3.851059 6.218786 5.724700 10.231711 6.719552 27 C 4.874146 7.224936 6.535439 10.465383 7.335699 28 C 6.135545 8.525111 7.894904 11.801510 8.721251 29 C 6.577768 8.975227 8.533342 12.848347 9.512101 30 C 5.862269 8.192170 7.935026 12.667365 9.052101 31 C 4.509424 6.819349 6.573064 11.425796 7.716599 32 H 6.665938 7.782170 6.864783 8.550784 6.898078 33 H 5.689769 7.585126 7.137688 11.103405 7.959956 34 H 2.467150 4.186726 3.162298 7.043104 3.747516 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609913 2.938617 37 H 4.823094 2.750181 2.726420 4.587035 2.160781 38 H 6.864263 5.083168 4.650566 2.668670 3.409652 39 H 6.173612 5.880666 4.631053 2.672180 3.408917 40 H 3.759026 4.020633 2.676386 4.598846 2.149727 41 H 4.895935 7.126892 6.261137 9.699888 6.873232 42 H 7.646578 10.047234 9.614123 13.865784 10.585782 43 H 6.504000 8.748087 8.633399 13.560297 9.826057 44 H 3.391641 5.112436 4.976440 9.814996 6.079742 45 H 2.538714 3.853191 3.471813 8.057081 4.408171 46 H 2.756636 4.808623 4.181854 8.534964 5.065016 47 H 2.706451 4.536232 4.425373 9.435346 5.600384 48 H 3.435117 5.728707 5.403585 10.204559 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977724 9.013780 8.973985 7.876654 6.673364 27 C 8.649394 9.548727 9.308949 8.101327 7.027941 28 C 10.035800 10.934082 10.670805 9.443619 8.396110 29 C 10.790298 11.789636 11.654240 10.481786 9.351277 30 C 10.267178 11.368819 11.396600 10.316571 9.094494 31 C 8.909075 10.036489 10.125023 9.094803 7.838772 32 H 7.637338 8.050318 7.774287 7.037845 6.570291 33 H 8.969173 9.909019 9.949151 9.046396 8.012596 34 H 5.062128 5.946276 5.793351 4.686001 3.506293 35 H 6.794987 8.062291 8.387261 7.527015 6.153218 36 H 2.940856 4.260743 5.276839 5.282682 4.283722 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203459 8.986668 8.614948 7.356416 6.386352 42 H 11.869501 12.856712 12.692658 11.500962 10.393471 43 H 10.994631 12.149111 12.260670 11.226601 9.971198 44 H 7.023140 8.176448 8.499240 7.738051 6.511347 45 H 5.323869 6.427806 6.746705 6.049108 4.863900 46 H 6.429776 7.408214 7.271822 6.102353 4.875150 47 H 6.816347 7.963490 8.094872 7.108443 5.797718 48 H 7.826363 8.919512 8.902285 7.776706 6.499641 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571802 5.487118 6.306107 7.116214 7.182350 33 H 2.989777 3.377404 3.751560 3.807775 3.456927 34 H 3.193773 3.607920 4.995378 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096257 36 H 7.272936 8.300263 9.595783 10.015754 9.188116 37 H 8.272614 9.085479 10.457586 11.096824 10.448994 38 H 9.988000 10.565835 11.951540 12.777780 12.312756 39 H 8.109177 8.148853 9.437210 10.568883 10.545644 40 H 5.865045 6.108173 7.455274 8.457965 8.289945 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937416 4.861371 4.910289 3.989769 45 H 3.451607 4.469097 5.685102 6.099217 5.399132 46 H 3.329087 3.690555 4.798812 5.504719 5.269195 47 H 4.014898 4.757385 5.694863 6.019749 5.451106 48 H 2.667906 3.212603 3.980626 4.301512 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463281 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431250 4.799200 4.800006 0.000000 35 H 2.815201 7.094629 4.787542 3.516006 0.000000 36 H 7.817529 8.578183 8.520029 5.223925 5.213512 37 H 9.068578 8.101727 9.159186 5.588513 6.807673 38 H 10.966560 8.792789 10.751105 6.967039 8.935994 39 H 9.400903 7.095903 9.311237 4.981605 8.066602 40 H 7.091137 6.243815 7.425382 2.739067 5.604185 41 H 3.370405 5.085712 3.914724 3.164294 4.529155 42 H 3.392303 7.889445 4.569934 6.930131 6.067627 43 H 2.136291 7.998908 4.033299 6.554386 4.565213 44 H 2.766997 5.160435 2.733250 3.624050 2.602078 45 H 4.082609 4.580855 3.813145 2.537047 3.036792 46 H 4.264396 7.233983 6.100528 2.668727 3.062568 47 H 4.444753 8.478930 6.765418 3.927172 2.525940 48 H 3.092322 7.761383 5.618398 3.761693 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296691 4.959805 4.299663 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751323 10.024765 7.301909 5.424907 42 H 11.084176 12.181398 13.848965 11.546666 9.480960 43 H 9.694807 11.092280 13.061758 11.508270 9.207601 44 H 6.001998 7.021932 8.977998 8.264036 6.083225 45 H 4.754676 5.406595 7.239348 6.639386 4.575149 46 H 5.824367 6.875286 8.441195 6.322158 3.977028 47 H 5.435229 7.019116 8.906704 7.513741 5.112045 48 H 6.733173 8.117072 9.917766 8.033317 5.644224 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905084 4.471727 0.000000 45 H 4.544800 7.154030 6.047051 1.775758 0.000000 46 H 3.528897 6.471445 6.104491 4.764007 4.385181 47 H 4.924780 6.946336 6.032742 4.946492 4.832026 48 H 3.566279 5.209165 4.607176 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2706850799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2163233713 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000006 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(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 -0.000001067 -0.000000933 2 9 -0.000000021 -0.000000553 -0.000000438 3 9 0.000001103 0.000001058 0.000000576 4 8 0.000000361 0.000000423 -0.000000180 5 7 -0.000001131 0.000000403 0.000000047 6 7 -0.000000540 0.000000260 0.000001121 7 7 -0.000001395 0.000000592 0.000001062 8 7 0.000000073 -0.000000287 -0.000000339 9 7 -0.000000239 0.000000498 0.000000652 10 6 -0.000000897 0.000001099 0.000000569 11 6 -0.000000191 0.000000788 0.000000428 12 6 -0.000000649 -0.000000122 0.000000057 13 6 0.000000078 -0.000000123 -0.000000094 14 6 0.000000356 -0.000000399 -0.000000441 15 6 0.000000909 -0.000000302 -0.000000605 16 6 0.000000026 -0.000000572 -0.000000602 17 6 -0.000000269 -0.000001013 -0.000000787 18 6 -0.000000091 -0.000000637 -0.000000228 19 6 -0.000000577 0.000000522 0.000000109 20 6 -0.000000080 -0.000000338 -0.000000295 21 6 -0.000000527 -0.000000510 -0.000000308 22 6 -0.000000486 -0.000000327 -0.000000071 23 6 -0.000000112 0.000000074 0.000000178 24 6 0.000000056 0.000000327 0.000000309 25 6 0.000000159 0.000000054 0.000000163 26 6 0.000000301 0.000000180 -0.000000010 27 6 0.000000620 0.000000487 0.000000313 28 6 0.000000707 0.000000727 0.000000345 29 6 0.000000669 0.000000434 0.000000148 30 6 0.000000354 0.000000011 -0.000000008 31 6 0.000000304 -0.000000101 -0.000000242 32 1 -0.000001191 0.000001025 0.000001182 33 1 -0.000000652 0.000000258 0.000000647 34 1 0.000000134 0.000000058 0.000000422 35 1 0.000000274 -0.000000714 -0.000000599 36 1 -0.000000444 -0.000001255 -0.000000853 37 1 -0.000000817 -0.000000791 -0.000000440 38 1 -0.000000846 -0.000000403 -0.000000126 39 1 0.000000241 0.000000683 0.000000465 40 1 0.000000385 0.000000236 0.000000078 41 1 0.000000700 0.000000754 0.000000423 42 1 0.000000861 0.000000537 0.000000270 43 1 0.000000387 -0.000000229 -0.000000226 44 1 -0.000000580 -0.000000370 -0.000000143 45 1 -0.000000624 -0.000000298 0.000000051 46 1 0.000001119 -0.000000130 -0.000000369 47 1 0.000001139 -0.000000637 -0.000000827 48 1 0.000001126 -0.000000310 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000069 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -3.14D-11 DEPred=-2.38D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 2.11D-05 DXMaxT set to 3.55D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 ITU= 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00161 0.00377 0.00402 0.00445 0.00765 Eigenvalues --- 0.00907 0.00970 0.01161 0.01530 0.01602 Eigenvalues --- 0.01813 0.01847 0.01907 0.02022 0.02095 Eigenvalues --- 0.02143 0.02155 0.02163 0.02184 0.02187 Eigenvalues --- 0.02206 0.02213 0.02239 0.02253 0.02256 Eigenvalues --- 0.02280 0.02319 0.02343 0.02385 0.02469 Eigenvalues --- 0.02494 0.02516 0.03150 0.03447 0.04601 Eigenvalues --- 0.04787 0.05096 0.05281 0.05503 0.05573 Eigenvalues --- 0.05680 0.05721 0.06015 0.07184 0.07366 Eigenvalues --- 0.07548 0.07919 0.09083 0.09191 0.12412 Eigenvalues --- 0.14698 0.15471 0.15792 0.15903 0.15994 Eigenvalues --- 0.15998 0.15999 0.16003 0.16005 0.16011 Eigenvalues --- 0.16033 0.16084 0.16346 0.17462 0.18720 Eigenvalues --- 0.19211 0.19682 0.20492 0.21556 0.22070 Eigenvalues --- 0.22449 0.22794 0.22974 0.23447 0.23581 Eigenvalues --- 0.23847 0.24188 0.24482 0.24953 0.24986 Eigenvalues --- 0.25018 0.25304 0.25759 0.26272 0.26600 Eigenvalues --- 0.27951 0.29190 0.29637 0.30214 0.31838 Eigenvalues --- 0.32803 0.34484 0.35505 0.36779 0.37219 Eigenvalues --- 0.38758 0.39589 0.40679 0.42052 0.42536 Eigenvalues --- 0.42938 0.44674 0.45276 0.46079 0.46163 Eigenvalues --- 0.46442 0.47060 0.47311 0.47728 0.48418 Eigenvalues --- 0.48608 0.48966 0.49141 0.49468 0.49888 Eigenvalues --- 0.50391 0.50512 0.51608 0.52008 0.52312 Eigenvalues --- 0.54148 0.54841 0.56565 0.59438 0.60220 Eigenvalues --- 0.61361 0.61940 0.62995 0.63747 0.64811 Eigenvalues --- 0.65961 0.66542 0.67714 0.72650 0.77213 Eigenvalues --- 0.78976 1.11827 1.39558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.07116336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60848453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 -0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14224 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50357 0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 -0.00000 0.00000 0.00000 0.00000 1.42501 D18 -0.71510 0.00000 0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 -0.00000 0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D28 0.01400 -0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00776 0.00000 0.00000 0.00000 0.00000 3.00777 D32 -1.16144 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14559 0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 -0.00000 0.00000 0.00000 0.00000 0.96839 D36 -1.17290 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 0.00000 0.00000 0.00001 0.00001 2.33916 D64 -0.80060 0.00000 0.00000 0.00000 0.00000 -0.80060 D65 -1.81223 0.00000 0.00000 0.00001 0.00001 -1.81222 D66 1.33120 0.00000 0.00000 0.00000 0.00000 1.33120 D67 0.27659 0.00000 0.00000 0.00001 0.00001 0.27659 D68 -2.86317 0.00000 0.00000 0.00000 0.00000 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84878 0.00000 0.00000 0.00000 0.00000 2.84878 D74 -0.29227 0.00000 0.00000 0.00000 0.00000 -0.29227 D75 -0.30745 0.00000 0.00000 -0.00000 -0.00000 -0.30745 D76 2.83468 0.00000 0.00000 -0.00000 -0.00000 2.83468 D77 3.12862 -0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-1.769049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998057 7.959860 6.679548 2 9 0 -2.064865 10.775466 2.823057 3 9 0 2.419950 9.554920 0.018262 4 8 0 1.044855 8.400298 4.454235 5 7 0 1.092564 11.115112 5.123302 6 7 0 2.056467 10.808943 6.015558 7 7 0 2.800393 12.353831 4.535342 8 7 0 -0.522653 7.364123 6.467372 9 7 0 3.819497 4.317041 11.938813 10 6 0 3.054244 11.580015 5.621910 11 6 0 1.557298 12.026498 4.245356 12 6 0 -0.153843 10.397627 5.125036 13 6 0 -0.095300 9.165685 4.178131 14 6 0 -1.388807 8.304638 4.352357 15 6 0 -1.360946 7.081316 3.429143 16 6 0 -1.512523 7.859438 5.780978 17 6 0 -2.201512 7.289057 8.044135 18 6 0 -0.883916 7.042019 7.755054 19 6 0 3.024890 4.784676 11.230613 20 6 0 0.118503 6.472685 8.662164 21 6 0 -0.083098 6.450245 10.049402 22 6 0 0.864717 5.895767 10.894657 23 6 0 2.044315 5.357273 10.361278 24 6 0 2.261037 5.385463 8.977209 25 6 0 1.304643 5.938975 8.139588 26 6 0 0.032414 9.655124 2.744643 27 6 0 1.175279 9.360378 2.002063 28 6 0 1.310886 9.852732 0.711458 29 6 0 0.338010 10.644865 0.116709 30 6 0 -0.807302 10.946603 0.847596 31 6 0 -0.939698 10.451106 2.135430 32 1 0 4.000610 11.588778 6.144541 33 1 0 0.960598 12.413026 3.431091 34 1 0 0.909679 8.007570 5.336198 35 1 0 -2.252716 8.928880 4.106258 36 1 0 -2.738889 7.090511 8.960610 37 1 0 -0.979780 6.890239 10.475558 38 1 0 0.707532 5.883422 11.968451 39 1 0 3.177442 4.971026 8.569308 40 1 0 1.464465 5.958279 7.066828 41 1 0 1.957817 8.757772 2.446325 42 1 0 0.481255 11.014239 -0.893017 43 1 0 -1.600143 11.560981 0.433746 44 1 0 -0.963096 11.069053 4.832442 45 1 0 -0.321211 10.070214 6.152904 46 1 0 -0.468330 6.485588 3.631270 47 1 0 -2.245125 6.457315 3.585024 48 1 0 -1.336913 7.394333 2.382028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865286 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635854 4.239401 4.785593 0.000000 5 N 5.395433 3.921205 5.500691 2.796452 0.000000 6 N 5.840066 5.213307 6.137773 3.043462 1.348692 7 N 7.584632 5.393876 5.327537 4.326537 2.190161 8 N 2.554907 5.224626 7.419537 2.753808 4.299461 9 N 9.349280 12.626717 13.095558 8.966077 10.005055 10 C 7.131232 5.889496 5.992013 3.938491 2.076761 11 C 6.573743 4.087553 4.972042 3.668182 1.348107 12 C 4.055708 3.015605 5.780459 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743943 3.809145 5.661095 2.928891 5.016114 16 C 1.739058 4.190180 7.179688 2.931375 4.221188 17 C 1.716554 6.279601 9.534500 4.965998 5.832744 18 C 2.543372 6.297449 8.779986 4.057153 5.236666 19 C 8.189621 11.510091 12.199918 7.931744 9.005973 20 C 3.981884 7.574708 9.461177 4.720221 5.918147 21 C 4.704449 8.651879 10.794815 6.031657 6.885465 22 C 6.078540 9.876470 11.580334 6.912610 7.784730 23 C 6.764179 10.152190 11.168676 6.719530 7.841870 24 C 6.290059 9.254143 9.882933 5.570066 7.003343 25 C 4.972819 7.937930 8.959627 4.439305 5.994610 26 C 5.247966 2.379053 3.625400 2.349963 2.985549 27 C 6.423165 3.629744 2.350005 2.636647 3.581629 28 C 7.600530 4.087296 1.341356 4.023520 4.594088 29 C 7.836418 3.621489 2.352051 4.934758 5.084925 30 C 6.908814 2.348020 3.611057 4.787692 4.681832 31 C 5.576034 1.357955 4.070969 3.677107 3.674013 32 H 7.901685 6.963026 6.645778 4.664765 3.118336 33 H 6.786318 3.493528 4.684643 4.141969 2.136721 34 H 4.132466 4.777556 5.740702 0.974868 3.120191 35 H 2.848922 2.256496 6.239988 3.357746 4.123699 36 H 2.454828 7.190464 10.613790 6.028241 6.752953 37 H 4.430262 8.650617 11.314315 6.529606 7.126766 38 H 6.783471 10.735759 12.618213 7.931703 8.624088 39 H 7.116257 9.705294 9.731715 5.765559 7.346528 40 H 4.906161 7.326053 7.970638 3.600718 5.523453 41 H 6.566394 4.516082 2.597019 2.234500 3.670412 42 H 8.875730 4.510981 2.592022 5.978581 6.048138 43 H 7.343860 2.557696 4.511990 5.757626 5.425994 44 H 4.149692 2.310351 6.075684 3.361124 2.076646 45 H 3.449124 3.824343 6.738941 2.745948 2.037315 46 H 4.226700 4.648138 5.551288 2.575483 5.108331 47 H 3.521453 4.388566 6.639267 3.918504 5.933089 48 H 4.641972 3.486615 4.936552 3.313431 5.221220 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326983 6.298616 0.000000 9 N 8.963148 10.974514 7.620737 0.000000 10 C 1.321011 1.357889 5.593098 9.656069 0.000000 11 C 2.205725 1.317772 5.567881 11.123963 2.082089 12 C 2.418198 3.591934 3.337669 9.959343 3.454960 13 C 3.272084 4.321679 2.944297 9.953048 4.222927 14 C 4.572493 5.829138 2.471453 10.029042 5.663971 15 C 5.680093 6.807337 3.164420 10.338892 6.673861 16 C 4.635979 6.352357 1.302427 8.882451 5.892653 17 C 5.885160 7.936160 2.304427 7.762341 7.204337 18 C 5.085412 7.221913 1.375641 6.859405 6.375956 19 C 8.026608 10.107877 6.475112 1.162596 8.811075 20 C 5.437220 7.668838 2.454150 5.392642 6.629219 21 C 6.312518 8.577395 3.722811 4.832254 7.467271 22 C 7.026036 9.267920 4.866387 3.509040 8.056461 23 C 6.971810 9.135919 5.077329 2.592676 7.886956 24 C 6.182829 8.281259 4.238314 3.513035 7.089407 25 C 5.365942 7.508545 2.857685 4.836245 6.420369 26 C 4.015840 4.260438 4.406302 11.285827 4.595142 27 C 4.356945 4.244910 5.177547 11.452778 4.643338 28 C 5.440929 4.805852 6.533421 12.766773 5.489567 29 C 6.146254 5.339309 7.199648 13.853673 6.209644 30 C 5.909987 5.347450 6.670613 13.724921 6.173073 31 C 4.915327 4.834069 5.335646 12.505319 5.420475 32 H 2.098683 2.148337 6.197728 9.299707 1.081124 33 H 3.233184 2.146560 6.075398 12.087167 3.142762 34 H 3.102313 4.806887 1.935240 8.104416 4.176500 35 H 5.074360 6.119504 3.319103 10.931137 6.122871 36 H 6.745036 8.830017 3.347059 7.718436 8.053754 37 H 6.668331 8.912167 4.061906 5.638752 7.862903 38 H 7.843299 10.074591 5.828182 3.484071 8.845158 39 H 6.469892 8.421453 4.882187 3.491918 7.237477 40 H 4.998457 7.006869 2.506867 5.654739 6.018230 41 H 4.117821 4.243297 4.925830 10.643931 4.387658 42 H 7.088854 6.053098 8.276866 14.854366 7.027422 43 H 6.715131 6.067654 7.428274 14.636042 6.969988 44 H 3.253487 3.987829 4.073511 10.907032 4.125938 45 H 2.493579 4.192354 2.731739 9.149929 3.735659 46 H 5.545342 6.777771 2.969553 9.597047 6.505717 47 H 6.583909 7.818520 3.478095 10.542590 7.646847 48 H 6.031345 6.808134 4.165810 11.286737 6.877429 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747971 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550968 1.532846 0.000000 16 C 5.398734 2.952740 2.506776 1.501489 2.481850 17 C 7.141619 4.730465 4.785797 3.914220 4.695515 18 C 6.566775 4.325518 4.233940 3.664351 4.352311 19 C 10.168167 8.881871 8.869404 8.898386 9.239754 20 C 7.240384 5.290616 5.234932 4.919601 5.472084 21 C 8.214161 6.311593 6.468816 6.131882 6.771926 22 C 9.070763 7.388690 7.531648 7.326850 7.879912 23 C 9.062022 7.593109 7.570552 7.521996 7.913446 24 C 8.184683 6.767029 6.547790 6.575121 6.839278 25 C 7.230962 5.576225 5.297607 5.214802 5.531600 26 C 3.193874 2.500454 1.520115 2.535434 3.005741 27 C 3.505210 3.549001 2.527360 3.634970 3.696365 28 C 4.156251 4.682095 3.803579 4.789686 4.712244 29 C 4.521207 5.038490 4.344063 5.138022 5.153401 30 C 4.278117 4.361751 3.843316 4.427356 4.680956 31 C 3.628862 3.091629 2.556940 3.118299 3.634093 32 H 3.125424 4.440464 5.149235 6.560741 7.512449 33 H 1.080964 2.858892 3.495456 4.821544 5.815213 34 H 4.214396 2.624508 1.921544 2.517783 3.106532 35 H 4.912311 2.756881 2.171564 1.093883 2.160377 36 H 8.065657 5.686045 5.845256 4.953062 5.700522 37 H 8.463648 6.450738 6.754076 6.297731 7.059303 38 H 9.904832 8.243322 8.491577 8.262071 8.867544 39 H 8.432148 7.239370 6.898438 7.053105 7.174370 40 H 6.692728 5.108550 4.589650 4.584203 4.740982 41 H 3.752533 3.784670 2.716769 3.877910 3.845858 42 H 5.346534 6.082806 5.428270 6.192982 6.127206 43 H 4.971370 5.045134 4.692805 5.099407 5.394165 44 H 2.759304 1.091473 2.191803 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738428 4.175336 46 H 5.931438 4.199320 2.760639 2.162450 1.092021 47 H 6.775711 4.719232 3.508389 2.175933 1.093366 48 H 5.771084 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729217 6.613686 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230058 0.000000 21 C 4.716834 3.035190 2.501107 3.718732 1.401990 22 C 5.971347 4.412312 3.772097 2.452292 2.423571 23 C 6.315938 5.208454 4.266768 1.430083 2.799980 24 C 5.529575 4.940511 3.758799 2.454026 2.423171 25 C 4.145798 3.758318 2.480799 3.721034 1.401735 26 C 3.851059 6.218787 5.724701 10.231709 6.719552 27 C 4.874146 7.224938 6.535440 10.465383 7.335700 28 C 6.135544 8.525112 7.894904 11.801510 8.721251 29 C 6.577768 8.975227 8.533342 12.848346 9.512101 30 C 5.862268 8.192170 7.935025 12.667363 9.052101 31 C 4.509423 6.819350 6.573063 11.425793 7.716598 32 H 6.665943 7.782184 6.864791 8.550787 6.898086 33 H 5.689769 7.585129 7.137689 11.103404 7.959956 34 H 2.467152 4.186729 3.162299 7.043103 3.747517 35 H 2.120444 4.265972 4.329847 9.786930 5.693141 36 H 3.493606 1.080797 2.212836 6.609913 2.938617 37 H 4.823094 2.750182 2.726420 4.587035 2.160781 38 H 6.864263 5.083169 4.650566 2.668670 3.409652 39 H 6.173612 5.880665 4.631053 2.672179 3.408917 40 H 3.759025 4.020633 2.676386 4.598845 2.149727 41 H 4.895935 7.126894 6.261139 9.699889 6.873234 42 H 7.646577 10.047234 9.614123 13.865783 10.585782 43 H 6.503999 8.748086 8.633398 13.560295 9.826056 44 H 3.391639 5.112437 4.976437 9.814989 6.079738 45 H 2.538717 3.853196 3.471812 8.057073 4.408168 46 H 2.756637 4.808623 4.181856 8.534969 5.065020 47 H 2.706450 4.536229 4.425373 9.435349 5.600386 48 H 3.435117 5.728706 5.403586 10.204563 6.512125 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412757 1.386606 0.000000 26 C 7.977725 9.013780 8.973984 7.876652 6.673362 27 C 8.649396 9.548728 9.308950 8.101326 7.027940 28 C 10.035802 10.934084 10.670806 9.443619 8.396109 29 C 10.790299 11.789636 11.654239 10.481785 9.351276 30 C 10.267178 11.368819 11.396599 10.316569 9.094493 31 C 8.909075 10.036488 10.125021 9.094801 7.838770 32 H 7.637351 8.050329 7.774292 7.037844 6.570291 33 H 8.969175 9.909020 9.949150 9.046393 8.012593 34 H 5.062130 5.946277 5.793350 4.685998 3.506291 35 H 6.794986 8.062291 8.387260 7.527014 6.153218 36 H 2.940857 4.260743 5.276839 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203462 8.986671 8.614949 7.356416 6.386352 42 H 11.869502 12.856713 12.692658 11.500962 10.393470 43 H 10.994630 12.149109 12.260667 11.226599 9.971196 44 H 7.023136 8.176444 8.499233 7.738044 6.511340 45 H 5.323867 6.427803 6.746698 6.049099 4.863892 46 H 6.429780 7.408218 7.271828 6.102359 4.875156 47 H 6.816348 7.963492 8.094875 7.108448 5.797722 48 H 7.826364 8.919514 8.902289 7.776710 6.499645 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571796 5.487111 6.306098 7.116205 7.182342 33 H 2.989776 3.377405 3.751561 3.807773 3.456922 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007737 5.056972 4.096255 36 H 7.272937 8.300264 9.595784 10.015754 9.188116 37 H 8.272615 9.085481 10.457589 11.096825 10.448994 38 H 9.988001 10.565837 11.951542 12.777781 12.312756 39 H 8.109174 8.148852 9.437209 10.568882 10.545641 40 H 5.865042 6.108171 7.455272 8.457963 8.289942 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710930 3.937418 4.861373 4.910291 3.989771 45 H 3.451608 4.469097 5.685102 6.099217 5.399133 46 H 3.329086 3.690554 4.798810 5.504717 5.269194 47 H 4.014898 4.757384 5.694862 6.019748 5.451105 48 H 2.667906 3.212603 3.980624 4.301510 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463274 0.000000 33 H 3.023076 4.157388 0.000000 34 H 4.431251 4.799201 4.800007 0.000000 35 H 2.815200 7.094628 4.787538 3.516008 0.000000 36 H 7.817530 8.578200 8.520033 5.223927 5.213512 37 H 9.068578 8.101744 9.159190 5.588515 6.807672 38 H 10.966559 8.792803 10.751107 6.967041 8.935993 39 H 9.400900 7.095897 9.311233 4.981601 8.066601 40 H 7.091134 6.243810 7.425377 2.739062 5.604184 41 H 3.370405 5.085705 3.914728 3.164294 4.529155 42 H 3.392303 7.889435 4.569933 6.930132 6.067625 43 H 2.136291 7.998899 4.033293 6.554386 4.565211 44 H 2.766999 5.160436 2.733249 3.624049 2.602077 45 H 4.082610 4.580856 3.813145 2.537045 3.036794 46 H 4.264395 7.233983 6.100527 2.668729 3.062568 47 H 4.444753 8.478930 6.765416 3.927173 2.525940 48 H 3.092322 7.761381 5.618396 3.761696 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730961 2.467678 0.000000 39 H 6.296691 4.959805 4.299662 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202117 8.751327 10.024769 7.301907 5.424906 42 H 11.084176 12.181399 13.848966 11.546664 9.480958 43 H 9.694806 11.092280 13.061756 11.508267 9.207599 44 H 6.002000 7.021930 8.977995 8.264028 6.083217 45 H 4.754683 5.406596 7.239346 6.639375 4.575139 46 H 5.824366 6.875288 8.441199 6.322165 3.977035 47 H 5.435225 7.019115 8.906705 7.513746 5.112050 48 H 6.733171 8.117073 9.917768 8.033322 5.644229 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423495 5.905086 4.471729 0.000000 45 H 4.544799 7.154030 6.047051 1.775758 0.000000 46 H 3.528896 6.471443 6.104489 4.764006 4.385182 47 H 4.924780 6.946334 6.032741 4.946491 4.832028 48 H 3.566279 5.209163 4.607174 4.432588 4.734078 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2707889795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2164272588 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000003 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000001117 -0.000000764 2 9 -0.000000118 -0.000000504 -0.000000428 3 9 0.000001025 0.000001078 0.000000631 4 8 0.000000275 0.000000312 0.000000039 5 7 -0.000000702 0.000000196 0.000000547 6 7 -0.000000805 0.000000612 0.000000506 7 7 -0.000000828 0.000001017 0.000000868 8 7 0.000000135 -0.000000246 -0.000000368 9 7 -0.000000409 0.000000575 0.000000470 10 6 -0.000001147 0.000000606 0.000001083 11 6 -0.000000915 0.000000315 0.000000587 12 6 -0.000000344 0.000000017 0.000000028 13 6 0.000000260 0.000000101 0.000000013 14 6 0.000000261 -0.000000424 -0.000000448 15 6 0.000001018 -0.000000415 -0.000000579 16 6 0.000000165 -0.000000646 -0.000000487 17 6 -0.000000217 -0.000000956 -0.000000786 18 6 -0.000000228 -0.000000670 -0.000000365 19 6 -0.000000045 0.000000246 0.000000654 20 6 -0.000000300 -0.000000266 -0.000000171 21 6 -0.000000496 -0.000000513 -0.000000311 22 6 -0.000000788 -0.000000156 -0.000000110 23 6 -0.000000269 0.000000132 0.000000200 24 6 0.000000080 0.000000309 0.000000061 25 6 0.000000168 0.000000085 0.000000001 26 6 0.000000311 0.000000008 0.000000035 27 6 0.000000603 0.000000549 0.000000284 28 6 0.000000819 0.000000681 0.000000308 29 6 0.000000678 0.000000406 0.000000160 30 6 0.000000379 0.000000048 -0.000000051 31 6 0.000000306 -0.000000148 -0.000000207 32 1 -0.000001051 0.000001090 0.000001193 33 1 -0.000000716 0.000000428 0.000000407 34 1 0.000000107 0.000000188 0.000000151 35 1 0.000000279 -0.000000731 -0.000000593 36 1 -0.000000414 -0.000001208 -0.000000932 37 1 -0.000000756 -0.000000794 -0.000000453 38 1 -0.000000800 -0.000000412 -0.000000080 39 1 0.000000372 0.000000603 0.000000427 40 1 0.000000388 0.000000203 0.000000055 41 1 0.000000690 0.000000744 0.000000428 42 1 0.000000873 0.000000571 0.000000235 43 1 0.000000346 -0.000000210 -0.000000266 44 1 -0.000000640 -0.000000373 -0.000000174 45 1 -0.000000623 -0.000000307 -0.000000089 46 1 0.000001082 -0.000000080 -0.000000365 47 1 0.000001074 -0.000000654 -0.000000827 48 1 0.000001118 -0.000000292 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000560 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 0.000000050 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 3.64D-11 DEPred=-1.77D-12 R=-2.06D+01 Trust test=-2.06D+01 RLast= 1.68D-05 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 ITU= 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00196 0.00375 0.00394 0.00450 0.00733 Eigenvalues --- 0.00889 0.00986 0.01211 0.01494 0.01644 Eigenvalues --- 0.01800 0.01815 0.01954 0.02034 0.02112 Eigenvalues --- 0.02150 0.02157 0.02163 0.02188 0.02189 Eigenvalues --- 0.02202 0.02211 0.02233 0.02249 0.02262 Eigenvalues --- 0.02288 0.02318 0.02347 0.02380 0.02434 Eigenvalues --- 0.02500 0.02633 0.03030 0.03397 0.04589 Eigenvalues --- 0.04694 0.04951 0.05274 0.05523 0.05580 Eigenvalues --- 0.05719 0.05743 0.06005 0.07123 0.07188 Eigenvalues --- 0.07771 0.08088 0.09117 0.09422 0.12427 Eigenvalues --- 0.14973 0.15640 0.15855 0.15912 0.15994 Eigenvalues --- 0.15995 0.16000 0.16002 0.16010 0.16017 Eigenvalues --- 0.16050 0.16090 0.16288 0.17505 0.18737 Eigenvalues --- 0.19582 0.19953 0.20626 0.22024 0.22268 Eigenvalues --- 0.22657 0.22671 0.22987 0.23392 0.23685 Eigenvalues --- 0.23881 0.24270 0.24678 0.24979 0.25021 Eigenvalues --- 0.25078 0.25274 0.25693 0.26628 0.26882 Eigenvalues --- 0.28564 0.29318 0.29695 0.30530 0.31546 Eigenvalues --- 0.33136 0.34521 0.35501 0.36927 0.37411 Eigenvalues --- 0.39120 0.40526 0.40676 0.42485 0.42946 Eigenvalues --- 0.43593 0.44899 0.45403 0.46200 0.46360 Eigenvalues --- 0.46948 0.47103 0.47304 0.47820 0.48550 Eigenvalues --- 0.48740 0.49166 0.49261 0.49690 0.50022 Eigenvalues --- 0.50449 0.50647 0.51736 0.52056 0.52276 Eigenvalues --- 0.54258 0.54841 0.56831 0.59447 0.60452 Eigenvalues --- 0.61728 0.61936 0.63064 0.63775 0.64826 Eigenvalues --- 0.65838 0.66477 0.67674 0.73571 0.78154 Eigenvalues --- 0.81562 1.07852 1.40318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.57368762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96334658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 -0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14224 -0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 0.00000 0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04807 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10633 0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 0.00000 0.00000 -0.00000 -0.00000 -1.58724 D15 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 D16 0.50357 -0.00000 0.00000 -0.00000 -0.00000 0.50357 D17 1.42501 0.00000 0.00000 0.00000 0.00000 1.42501 D18 -0.71510 0.00000 0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 -0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 -0.00000 -0.00000 0.88131 D31 3.00777 -0.00000 0.00000 -0.00000 -0.00000 3.00777 D32 -1.16144 -0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01113 0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 0.00000 0.00000 -0.00000 -0.00000 -1.14559 D35 0.96839 0.00000 0.00000 -0.00000 -0.00000 0.96839 D36 -1.17290 -0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 -0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 -0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00001 -0.00001 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00001 -0.00001 -0.80060 D65 -1.81222 -0.00000 0.00000 -0.00001 -0.00001 -1.81223 D66 1.33120 -0.00000 0.00000 -0.00001 -0.00001 1.33120 D67 0.27659 -0.00000 0.00000 -0.00001 -0.00001 0.27659 D68 -2.86317 -0.00000 0.00000 -0.00001 -0.00001 -2.86317 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 0.00001 0.00001 2.84879 D74 -0.29227 -0.00000 0.00000 0.00001 0.00001 -0.29226 D75 -0.30745 -0.00000 0.00000 0.00001 0.00001 -0.30745 D76 2.83468 -0.00000 0.00000 0.00001 0.00001 2.83469 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.563088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998054 7.959872 6.679553 2 9 0 -2.064868 10.775462 2.823052 3 9 0 2.419952 9.554918 0.018261 4 8 0 1.044855 8.400301 4.454235 5 7 0 1.092562 11.115116 5.123301 6 7 0 2.056464 10.808950 6.015559 7 7 0 2.800391 12.353838 4.535343 8 7 0 -0.522652 7.364123 6.467373 9 7 0 3.819494 4.317027 11.938810 10 6 0 3.054240 11.580023 5.621913 11 6 0 1.557297 12.026502 4.245355 12 6 0 -0.153844 10.397630 5.125033 13 6 0 -0.095299 9.165687 4.178130 14 6 0 -1.388807 8.304639 4.352358 15 6 0 -1.360944 7.081315 3.429146 16 6 0 -1.512522 7.859441 5.780980 17 6 0 -2.201509 7.289067 8.044139 18 6 0 -0.883914 7.042023 7.755056 19 6 0 3.024889 4.784666 11.230611 20 6 0 0.118504 6.472685 8.662164 21 6 0 -0.083098 6.450241 10.049402 22 6 0 0.864716 5.895760 10.894657 23 6 0 2.044315 5.357267 10.361277 24 6 0 2.261038 5.385461 8.977208 25 6 0 1.304645 5.938976 8.139588 26 6 0 0.032413 9.655123 2.744641 27 6 0 1.175279 9.360378 2.002062 28 6 0 1.310887 9.852730 0.711456 29 6 0 0.338010 10.644861 0.116706 30 6 0 -0.807302 10.946599 0.847592 31 6 0 -0.939699 10.451103 2.135427 32 1 0 4.000605 11.588789 6.144546 33 1 0 0.960598 12.413028 3.431087 34 1 0 0.909678 8.007572 5.336198 35 1 0 -2.252716 8.928879 4.106257 36 1 0 -2.738885 7.090525 8.960616 37 1 0 -0.979780 6.890234 10.475559 38 1 0 0.707530 5.883410 11.968451 39 1 0 3.177443 4.971025 8.569307 40 1 0 1.464468 5.958284 7.066828 41 1 0 1.957818 8.757773 2.446326 42 1 0 0.481257 11.014235 -0.893020 43 1 0 -1.600144 11.560976 0.433741 44 1 0 -0.963097 11.069054 4.832438 45 1 0 -0.321212 10.070217 6.152902 46 1 0 -0.468328 6.485587 3.631276 47 1 0 -2.245123 6.457314 3.585028 48 1 0 -1.336910 7.394329 2.382031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865284 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395426 3.921208 5.500691 2.796453 0.000000 6 N 5.840058 5.213309 6.137776 3.043464 1.348692 7 N 7.584625 5.393881 5.327542 4.326539 2.190161 8 N 2.554907 5.224628 7.419537 2.753809 4.299464 9 N 9.349281 12.626723 13.095560 8.966081 10.005066 10 C 7.131224 5.889500 5.992018 3.938494 2.076760 11 C 6.573738 4.087557 4.972043 3.668182 1.348107 12 C 4.055703 3.015607 5.780459 2.424082 1.438165 13 C 4.017100 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983421 5.903747 2.437671 3.827574 15 C 3.743947 3.809145 5.661097 2.928891 5.016114 16 C 1.739058 4.190180 7.179688 2.931375 4.221187 17 C 1.716554 6.279600 9.534500 4.965997 5.832740 18 C 2.543372 6.297451 8.779987 4.057153 5.236667 19 C 8.189621 11.510096 12.199920 7.931748 9.005983 20 C 3.981884 7.574710 9.461178 4.720222 5.918151 21 C 4.704449 8.651884 10.794817 6.031659 6.885471 22 C 6.078540 9.876475 11.580336 6.912612 7.784738 23 C 6.764179 10.152195 11.168677 6.719532 7.841878 24 C 6.290060 9.254146 9.882933 5.570067 7.003348 25 C 4.972820 7.937932 8.959626 4.439305 5.994613 26 C 5.247965 2.379054 3.625400 2.349963 2.985551 27 C 6.423165 3.629744 2.350005 2.636647 3.581631 28 C 7.600530 4.087296 1.341356 4.023520 4.594089 29 C 7.836418 3.621489 2.352051 4.934758 5.084926 30 C 6.908813 2.348020 3.611057 4.787692 4.681834 31 C 5.576033 1.357955 4.070969 3.677107 3.674015 32 H 7.901677 6.963030 6.645785 4.664769 3.118337 33 H 6.786314 3.493533 4.684643 4.141970 2.136721 34 H 4.132463 4.777556 5.740701 0.974867 3.120193 35 H 2.848922 2.256496 6.239988 3.357746 4.123699 36 H 2.454828 7.190463 10.613790 6.028239 6.752948 37 H 4.430261 8.650623 11.314318 6.529609 7.126774 38 H 6.783471 10.735766 12.618216 7.931706 8.624098 39 H 7.116259 9.705295 9.731713 5.765559 7.346533 40 H 4.906163 7.326053 7.970635 3.600717 5.523453 41 H 6.566394 4.516082 2.597018 2.234499 3.670413 42 H 8.875731 4.510981 2.592022 5.978581 6.048139 43 H 7.343860 2.557696 4.511990 5.757627 5.425996 44 H 4.149686 2.310352 6.075683 3.361124 2.076646 45 H 3.449116 3.824344 6.738941 2.745948 2.037314 46 H 4.226703 4.648139 5.551291 2.575483 5.108332 47 H 3.521459 4.388565 6.639269 3.918504 5.933089 48 H 4.641975 3.486614 4.936553 3.313429 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326985 6.298619 0.000000 9 N 8.963160 10.974526 7.620738 0.000000 10 C 1.321010 1.357889 5.593100 9.656081 0.000000 11 C 2.205725 1.317772 5.567883 11.123974 2.082089 12 C 2.418198 3.591934 3.337672 9.959352 3.454960 13 C 3.272085 4.321681 2.944298 9.953053 4.222929 14 C 4.572494 5.829140 2.471453 10.029043 5.663972 15 C 5.680094 6.807340 3.164417 10.338888 6.673863 16 C 4.635977 6.352356 1.302427 8.882452 5.892652 17 C 5.885155 7.936155 2.304427 7.762342 7.204331 18 C 5.085412 7.221914 1.375641 6.859405 6.375955 19 C 8.026619 10.107887 6.475113 1.162596 8.811086 20 C 5.437224 7.668842 2.454150 5.392643 6.629221 21 C 6.312524 8.577402 3.722812 4.832254 7.467276 22 C 7.026044 9.267928 4.866387 3.509040 8.056469 23 C 6.971819 9.135927 5.077330 2.592676 7.886965 24 C 6.182835 8.281265 4.238314 3.513036 7.089413 25 C 5.365946 7.508548 2.857685 4.836246 6.420372 26 C 4.015844 4.260443 4.406303 11.285831 4.595146 27 C 4.356949 4.244915 5.177547 11.452782 4.643343 28 C 5.440932 4.805858 6.533422 12.766777 5.489572 29 C 6.146257 5.339314 7.199649 13.853676 6.209648 30 C 5.909990 5.347455 6.670614 13.724925 6.173077 31 C 4.915330 4.834074 5.335647 12.505324 5.420479 32 H 2.098683 2.148337 6.197731 9.299721 1.081124 33 H 3.233185 2.146560 6.075401 12.087178 3.142762 34 H 3.102316 4.806890 1.935240 8.104421 4.176504 35 H 5.074360 6.119505 3.319103 10.931138 6.122872 36 H 6.745029 8.830010 3.347059 7.718436 8.053746 37 H 6.668337 8.912173 4.061908 5.638752 7.862908 38 H 7.843308 10.074601 5.828183 3.484071 8.845167 39 H 6.469899 8.421458 4.882187 3.491919 7.237483 40 H 4.998459 7.006870 2.506866 5.654740 6.018231 41 H 4.117825 4.243301 4.925831 10.643933 4.387663 42 H 7.088856 6.053102 8.276867 14.854369 7.027426 43 H 6.715134 6.067658 7.428275 14.636048 6.969992 44 H 3.253487 3.987829 4.073514 10.907042 4.125937 45 H 2.493578 4.192353 2.731742 9.149938 3.735658 46 H 5.545344 6.777774 2.969549 9.597040 6.505720 47 H 6.583910 7.818523 3.478092 10.542585 7.646849 48 H 6.031347 6.808137 4.165807 11.286732 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304521 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550968 1.532847 0.000000 16 C 5.398734 2.952740 2.506776 1.501489 2.481850 17 C 7.141616 4.730462 4.785796 3.914220 4.695516 18 C 6.566776 4.325520 4.233942 3.664351 4.352310 19 C 10.168177 8.881880 8.869408 8.898387 9.239750 20 C 7.240388 5.290620 5.234934 4.919601 5.472081 21 C 8.214168 6.311600 6.468820 6.131882 6.771923 22 C 9.070771 7.388698 7.531652 7.326850 7.879908 23 C 9.062030 7.593116 7.570555 7.521996 7.913442 24 C 8.184688 6.767034 6.547792 6.575120 6.839274 25 C 7.230965 5.576228 5.297608 5.214801 5.531596 26 C 3.193877 2.500455 1.520115 2.535434 3.005741 27 C 3.505213 3.549001 2.527359 3.634971 3.696366 28 C 4.156253 4.682095 3.803579 4.789687 4.712246 29 C 4.521209 5.038490 4.344062 5.138023 5.153403 30 C 4.278120 4.361751 3.843316 4.427356 4.680957 31 C 3.628866 3.091630 2.556940 3.118300 3.634093 32 H 3.125424 4.440463 5.149238 6.560742 7.512451 33 H 1.080965 2.858892 3.495457 4.821546 5.815215 34 H 4.214398 2.624509 1.921544 2.517782 3.106529 35 H 4.912312 2.756881 2.171564 1.093883 2.160377 36 H 8.065651 5.686042 5.845255 4.953062 5.700523 37 H 8.463655 6.450746 6.754080 6.297732 7.059301 38 H 9.904841 8.243331 8.491582 8.262072 8.867541 39 H 8.432152 7.239374 6.898439 7.053104 7.174366 40 H 6.692727 5.108551 4.589649 4.584202 4.740979 41 H 3.752534 3.784669 2.716769 3.877911 3.845859 42 H 5.346535 6.082805 5.428270 6.192983 6.127209 43 H 4.971373 5.045134 4.692805 5.099408 5.394167 44 H 2.759304 1.091473 2.191802 2.837903 4.246124 45 H 3.315808 1.091662 2.183789 2.738427 4.175335 46 H 5.931440 4.199320 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508389 2.175933 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035189 2.501107 3.718733 1.401990 22 C 5.971348 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145798 3.758319 2.480799 3.721034 1.401735 26 C 3.851059 6.218787 5.724701 10.231713 6.719554 27 C 4.874147 7.224937 6.535441 10.465386 7.335700 28 C 6.135545 8.525112 7.894905 11.801512 8.721252 29 C 6.577768 8.975227 8.533342 12.848350 9.512102 30 C 5.862269 8.192169 7.935026 12.667367 9.052102 31 C 4.509424 6.819349 6.573065 11.425798 7.716600 32 H 6.665942 7.782177 6.864791 8.550799 6.898089 33 H 5.689769 7.585127 7.137691 11.103413 7.959960 34 H 2.467150 4.186727 3.162299 7.043106 3.747518 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609913 2.938617 37 H 4.823095 2.750180 2.726420 4.587035 2.160781 38 H 6.864264 5.083168 4.650566 2.668670 3.409652 39 H 6.173612 5.880667 4.631054 2.672180 3.408917 40 H 3.759025 4.020634 2.676386 4.598846 2.149727 41 H 4.895935 7.126894 6.261139 9.699891 6.873235 42 H 7.646578 10.047234 9.614124 13.865786 10.585784 43 H 6.504000 8.748086 8.633399 13.560299 9.826058 44 H 3.391639 5.112435 4.976439 9.814998 6.079743 45 H 2.538715 3.853192 3.471814 8.057082 4.408173 46 H 2.756636 4.808623 4.181853 8.534963 5.065015 47 H 2.706451 4.536231 4.425372 9.435345 5.600383 48 H 3.435117 5.728707 5.403585 10.204558 6.512122 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977728 9.013783 8.973987 7.876654 6.673362 27 C 8.649398 9.548731 9.308952 8.101327 7.027940 28 C 10.035804 10.934087 10.670808 9.443619 8.396109 29 C 10.790302 11.789640 11.654242 10.481785 9.351276 30 C 10.267182 11.368823 11.396602 10.316570 9.094493 31 C 8.909078 10.036492 10.125024 9.094802 7.838770 32 H 7.637356 8.050337 7.774301 7.037851 6.570295 33 H 8.969182 9.909029 9.949158 9.046397 8.012596 34 H 5.062132 5.946280 5.793353 4.686000 3.506292 35 H 6.794988 8.062292 8.387261 7.527014 6.153217 36 H 2.940855 4.260741 5.276839 5.282684 4.283723 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203464 8.986673 8.614950 7.356416 6.386351 42 H 11.869505 12.856716 12.692661 11.500962 10.393470 43 H 10.994635 12.149114 12.260671 11.226600 9.971196 44 H 7.023144 8.176452 8.499241 7.738049 6.511343 45 H 5.323875 6.427811 6.746706 6.049104 4.863896 46 H 6.429774 7.408212 7.271821 6.102352 4.875150 47 H 6.816344 7.963487 8.094871 7.108444 5.797719 48 H 7.826362 8.919511 8.902285 7.776706 6.499641 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571801 5.487117 6.306104 7.116211 7.182347 33 H 2.989779 3.377406 3.751562 3.807775 3.456925 34 H 3.193772 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272936 8.300264 9.595783 10.015754 9.188116 37 H 8.272620 9.085485 10.457593 11.096830 10.449000 38 H 9.988005 10.565840 11.951546 12.777785 12.312761 39 H 8.109174 8.148851 9.437208 10.568881 10.545641 40 H 5.865040 6.108169 7.455270 8.457961 8.289941 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937417 4.861372 4.910290 3.989770 45 H 3.451607 4.469097 5.685101 6.099217 5.399133 46 H 3.329087 3.690556 4.798813 5.504720 5.269196 47 H 4.014897 4.757385 5.694863 6.019749 5.451106 48 H 2.667906 3.212603 3.980626 4.301512 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463279 0.000000 33 H 3.023080 4.157388 0.000000 34 H 4.431250 4.799205 4.800009 0.000000 35 H 2.815200 7.094629 4.787540 3.516006 0.000000 36 H 7.817529 8.578190 8.520029 5.223925 5.213511 37 H 9.068584 8.101749 9.159198 5.588518 6.807675 38 H 10.966565 8.792812 10.751117 6.967044 8.935995 39 H 9.400900 7.095904 9.311236 4.981603 8.066600 40 H 7.091133 6.243812 7.425377 2.739061 5.604183 41 H 3.370405 5.085712 3.914728 3.164294 4.529155 42 H 3.392303 7.889440 4.569933 6.930131 6.067626 43 H 2.136291 7.998904 4.033296 6.554386 4.565212 44 H 2.766998 5.160435 2.733250 3.624050 2.602077 45 H 4.082610 4.580855 3.813145 2.537046 3.036793 46 H 4.264396 7.233986 6.100530 2.668726 3.062568 47 H 4.444753 8.478932 6.765418 3.927171 2.525939 48 H 3.092322 7.761384 5.618398 3.761692 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330154 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296693 4.959805 4.299663 0.000000 40 H 4.747270 4.296781 4.960289 2.483225 0.000000 41 H 8.202116 8.751330 10.024771 7.301906 5.424903 42 H 11.084176 12.181404 13.848970 11.546663 9.480956 43 H 9.694806 11.092286 13.061763 11.508268 9.207598 44 H 6.001997 7.021939 8.978005 8.264032 6.083218 45 H 4.754678 5.406605 7.239356 6.639379 4.575140 46 H 5.824366 6.875284 8.441193 6.322159 3.977030 47 H 5.435228 7.019112 8.906700 7.513742 5.112048 48 H 6.733173 8.117072 9.917765 8.033316 5.644224 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423494 5.905085 4.471728 0.000000 45 H 4.544798 7.154029 6.047051 1.775758 0.000000 46 H 3.528898 6.471447 6.104491 4.764006 4.385180 47 H 4.924781 6.946336 6.032741 4.946490 4.832026 48 H 3.566279 5.209166 4.607176 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704157349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2160540377 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.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(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 -0.000001188 -0.000000890 2 9 -0.000000053 -0.000000505 -0.000000399 3 9 0.000001065 0.000001080 0.000000600 4 8 0.000000278 0.000000346 0.000000092 5 7 -0.000000470 0.000000213 0.000000620 6 7 -0.000001012 0.000000590 0.000000305 7 7 -0.000000717 0.000000993 0.000000808 8 7 0.000000144 -0.000000337 -0.000000290 9 7 -0.000000339 0.000000563 0.000000530 10 6 -0.000001008 0.000000632 0.000001204 11 6 -0.000001201 0.000000350 0.000000544 12 6 -0.000000496 -0.000000057 0.000000067 13 6 0.000000124 -0.000000030 -0.000000062 14 6 0.000000424 -0.000000445 -0.000000466 15 6 0.000000948 -0.000000354 -0.000000553 16 6 0.000000111 -0.000000592 -0.000000467 17 6 -0.000000272 -0.000001006 -0.000000685 18 6 -0.000000215 -0.000000499 -0.000000508 19 6 -0.000000241 0.000000333 0.000000457 20 6 -0.000000186 -0.000000344 -0.000000149 21 6 -0.000000541 -0.000000460 -0.000000256 22 6 -0.000000605 -0.000000244 -0.000000034 23 6 -0.000000323 0.000000165 0.000000184 24 6 0.000000150 0.000000285 0.000000185 25 6 0.000000066 0.000000104 -0.000000043 26 6 0.000000375 0.000000111 0.000000021 27 6 0.000000598 0.000000542 0.000000296 28 6 0.000000778 0.000000667 0.000000392 29 6 0.000000738 0.000000425 0.000000157 30 6 0.000000400 0.000000048 -0.000000166 31 6 0.000000295 -0.000000175 -0.000000132 32 1 -0.000001088 0.000001105 0.000001146 33 1 -0.000000625 0.000000357 0.000000499 34 1 0.000000201 0.000000135 0.000000202 35 1 0.000000158 -0.000000665 -0.000000634 36 1 -0.000000411 -0.000001222 -0.000000944 37 1 -0.000000709 -0.000000826 -0.000000496 38 1 -0.000000816 -0.000000400 -0.000000152 39 1 0.000000297 0.000000619 0.000000438 40 1 0.000000384 0.000000210 0.000000102 41 1 0.000000668 0.000000748 0.000000412 42 1 0.000000819 0.000000549 0.000000223 43 1 0.000000322 -0.000000187 -0.000000236 44 1 -0.000000579 -0.000000382 -0.000000096 45 1 -0.000000660 -0.000000217 -0.000000140 46 1 0.000001089 -0.000000105 -0.000000367 47 1 0.000001104 -0.000000661 -0.000000810 48 1 0.000001126 -0.000000268 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000560 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 0.000000038 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 31 DE= -2.23D-11 DEPred=-1.56D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 2.21D-05 DXMaxT set to 1.78D-01 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00158 0.00373 0.00400 0.00461 0.00833 Eigenvalues --- 0.00977 0.01016 0.01052 0.01492 0.01642 Eigenvalues --- 0.01809 0.01918 0.01958 0.02033 0.02119 Eigenvalues --- 0.02129 0.02158 0.02166 0.02187 0.02190 Eigenvalues --- 0.02205 0.02213 0.02241 0.02260 0.02283 Eigenvalues --- 0.02304 0.02342 0.02350 0.02377 0.02402 Eigenvalues --- 0.02498 0.02589 0.03034 0.03420 0.04576 Eigenvalues --- 0.04684 0.04893 0.05339 0.05534 0.05589 Eigenvalues --- 0.05719 0.05751 0.05952 0.07160 0.07165 Eigenvalues --- 0.07799 0.07947 0.09106 0.09475 0.12492 Eigenvalues --- 0.14773 0.15797 0.15881 0.15916 0.15986 Eigenvalues --- 0.15997 0.16001 0.16004 0.16013 0.16016 Eigenvalues --- 0.16069 0.16097 0.16453 0.17517 0.18768 Eigenvalues --- 0.19515 0.19949 0.20511 0.21754 0.22041 Eigenvalues --- 0.22485 0.22990 0.23080 0.23349 0.23703 Eigenvalues --- 0.23866 0.24334 0.24716 0.24989 0.25022 Eigenvalues --- 0.25040 0.25225 0.25743 0.26630 0.26671 Eigenvalues --- 0.28362 0.29450 0.29793 0.30094 0.31221 Eigenvalues --- 0.33017 0.34749 0.35562 0.36949 0.37621 Eigenvalues --- 0.38995 0.39947 0.40836 0.42499 0.42935 Eigenvalues --- 0.43227 0.45234 0.45708 0.46175 0.46269 Eigenvalues --- 0.46388 0.47087 0.47346 0.47702 0.48479 Eigenvalues --- 0.48944 0.49234 0.49292 0.49675 0.50083 Eigenvalues --- 0.50513 0.50646 0.51887 0.52132 0.52566 Eigenvalues --- 0.54727 0.54850 0.56892 0.59438 0.60644 Eigenvalues --- 0.61803 0.61953 0.63003 0.63758 0.64834 Eigenvalues --- 0.65566 0.66370 0.67743 0.73879 0.78318 Eigenvalues --- 0.95204 1.03557 1.40773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.02934962D-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= 1.57502028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 -0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 -0.00000 0.00000 0.00000 0.00000 3.14224 D1 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00001 -0.00001 1.18928 D6 -0.92880 -0.00000 0.00000 -0.00001 -0.00001 -0.92880 D7 -3.03232 -0.00000 0.00000 -0.00001 -0.00001 -3.03233 D8 0.01233 0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04807 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55584 0.00000 0.00000 0.00001 0.00001 2.55584 D16 0.50357 0.00000 0.00000 0.00001 0.00001 0.50357 D17 1.42501 0.00000 0.00000 0.00000 0.00000 1.42502 D18 -0.71510 0.00000 0.00000 0.00000 0.00000 -0.71509 D19 -2.76737 0.00000 0.00000 0.00000 0.00000 -2.76736 D20 -0.00606 -0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00777 -0.00000 0.00000 0.00000 0.00000 3.00777 D32 -1.16144 -0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96839 0.00000 0.00000 0.00000 0.00000 0.96839 D36 -1.17290 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15167 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12104 D58 0.97821 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 0.00000 0.00000 0.00002 0.00002 2.33917 D64 -0.80060 0.00000 0.00000 0.00001 0.00001 -0.80059 D65 -1.81223 0.00000 0.00000 0.00002 0.00002 -1.81221 D66 1.33120 0.00000 0.00000 0.00001 0.00001 1.33121 D67 0.27659 0.00000 0.00000 0.00002 0.00002 0.27660 D68 -2.86317 0.00000 0.00000 0.00001 0.00001 -2.86316 D69 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84879 -0.00000 0.00000 -0.00001 -0.00001 2.84878 D74 -0.29226 -0.00000 0.00000 -0.00001 -0.00001 -0.29227 D75 -0.30745 -0.00000 0.00000 -0.00001 -0.00001 -0.30746 D76 2.83469 -0.00000 0.00000 -0.00001 -0.00001 2.83468 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09798 D102 0.02883 0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000013 0.000004 NO Predicted change in Energy=-2.371106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998062 7.959845 6.679542 2 9 0 -2.064863 10.775472 2.823062 3 9 0 2.419944 9.554918 0.018257 4 8 0 1.044853 8.400293 4.454231 5 7 0 1.092570 11.115106 5.123304 6 7 0 2.056475 10.808930 6.015555 7 7 0 2.800400 12.353825 4.535346 8 7 0 -0.522653 7.364124 6.467371 9 7 0 3.819501 4.317062 11.938820 10 6 0 3.054252 11.580001 5.621909 11 6 0 1.557303 12.026496 4.245362 12 6 0 -0.153839 10.397624 5.125037 13 6 0 -0.095300 9.165684 4.178130 14 6 0 -1.388809 8.304639 4.352356 15 6 0 -1.360951 7.081319 3.429139 16 6 0 -1.512525 7.859435 5.780976 17 6 0 -2.201517 7.289042 8.044129 18 6 0 -0.883918 7.042014 7.755052 19 6 0 3.024894 4.784692 11.230618 20 6 0 0.118502 6.472685 8.662163 21 6 0 -0.083102 6.450243 10.049400 22 6 0 0.864714 5.895771 10.894658 23 6 0 2.044317 5.357284 10.361281 24 6 0 2.261042 5.385475 8.977213 25 6 0 1.304647 5.938982 8.139589 26 6 0 0.032413 9.655125 2.744643 27 6 0 1.175276 9.360377 2.002061 28 6 0 1.310882 9.852732 0.711456 29 6 0 0.338007 10.644868 0.116710 30 6 0 -0.807302 10.946609 0.847599 31 6 0 -0.939698 10.451111 2.135433 32 1 0 4.000620 11.588760 6.144537 33 1 0 0.960602 12.413030 3.431100 34 1 0 0.909679 8.007567 5.336195 35 1 0 -2.252717 8.928883 4.106259 36 1 0 -2.738895 7.090491 8.960603 37 1 0 -0.979788 6.890232 10.475554 38 1 0 0.707527 5.883423 11.968451 39 1 0 3.177450 4.971044 8.569313 40 1 0 1.464471 5.958288 7.066830 41 1 0 1.957813 8.757768 2.446321 42 1 0 0.481252 11.014244 -0.893016 43 1 0 -1.600142 11.560990 0.433751 44 1 0 -0.963090 11.069052 4.832446 45 1 0 -0.321206 10.070209 6.152905 46 1 0 -0.468336 6.485589 3.631263 47 1 0 -2.245131 6.457319 3.585020 48 1 0 -1.336920 7.394339 2.382024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865291 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635857 4.239401 4.785592 0.000000 5 N 5.395444 3.921205 5.500692 2.796452 0.000000 6 N 5.840078 5.213306 6.137772 3.043459 1.348691 7 N 7.584643 5.393876 5.327543 4.326539 2.190161 8 N 2.554907 5.224624 7.419537 2.753808 4.299456 9 N 9.349280 12.626712 13.095561 8.966076 10.005039 10 C 7.131244 5.889496 5.992014 3.938490 2.076760 11 C 6.573754 4.087553 4.972048 3.668184 1.348107 12 C 4.055719 3.015605 5.780460 2.424082 1.438165 13 C 4.017106 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903745 2.437671 3.827574 15 C 3.743937 3.809145 5.661093 2.928891 5.016114 16 C 1.739058 4.190180 7.179687 2.931376 4.221190 17 C 1.716554 6.279603 9.534501 4.966001 5.832751 18 C 2.543372 6.297449 8.779987 4.057154 5.236666 19 C 8.189621 11.510086 12.199920 7.931744 9.005959 20 C 3.981884 7.574706 9.461179 4.720222 5.918142 21 C 4.704449 8.651876 10.794817 6.031658 6.885461 22 C 6.078540 9.876466 11.580336 6.912611 7.784722 23 C 6.764179 10.152186 11.168678 6.719529 7.841858 24 C 6.290059 9.254140 9.882934 5.570064 7.003328 25 C 4.972819 7.937928 8.959627 4.439303 5.994598 26 C 5.247970 2.379053 3.625400 2.349963 2.985550 27 C 6.423167 3.629744 2.350005 2.636647 3.581630 28 C 7.600532 4.087296 1.341356 4.023520 4.594089 29 C 7.836420 3.621489 2.352051 4.934758 5.084927 30 C 6.908817 2.348020 3.611057 4.787692 4.681833 31 C 5.576038 1.357955 4.070969 3.677107 3.674014 32 H 7.901697 6.963025 6.645778 4.664763 3.118336 33 H 6.786328 3.493529 4.684654 4.141974 2.136721 34 H 4.132469 4.777556 5.740702 0.974868 3.120187 35 H 2.848923 2.256497 6.239987 3.357746 4.123699 36 H 2.454828 7.190467 10.613791 6.028243 6.752963 37 H 4.430261 8.650614 11.314318 6.529609 7.126767 38 H 6.783471 10.735755 12.618216 7.931704 8.624082 39 H 7.116258 9.705290 9.731715 5.765555 7.346510 40 H 4.906162 7.326052 7.970637 3.600714 5.523438 41 H 6.566395 4.516082 2.597019 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048140 43 H 7.343863 2.557696 4.511990 5.757626 5.425995 44 H 4.149704 2.310351 6.075684 3.361124 2.076645 45 H 3.449136 3.824343 6.738942 2.745948 2.037315 46 H 4.226695 4.648138 5.551283 2.575482 5.108330 47 H 3.521442 4.388567 6.639265 3.918504 5.933089 48 H 4.641966 3.486614 4.936550 3.313431 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326976 6.298612 0.000000 9 N 8.963129 10.974496 7.620738 0.000000 10 C 1.321011 1.357889 5.593092 9.656048 0.000000 11 C 2.205725 1.317772 5.567877 11.123947 2.082089 12 C 2.418198 3.591934 3.337664 9.959332 3.454960 13 C 3.272082 4.321681 2.944295 9.953045 4.222926 14 C 4.572492 5.829139 2.471454 10.029043 5.663970 15 C 5.680091 6.807338 3.164424 10.338901 6.673860 16 C 4.635979 6.352358 1.302427 8.882451 5.892654 17 C 5.885169 7.936167 2.304427 7.762341 7.204345 18 C 5.085411 7.221914 1.375641 6.859405 6.375956 19 C 8.026590 10.107860 6.475112 1.162596 8.811056 20 C 5.437213 7.668833 2.454150 5.392642 6.629212 21 C 6.312515 8.577393 3.722810 4.832254 7.467268 22 C 7.026028 9.267912 4.866386 3.509040 8.056453 23 C 6.971795 9.135905 5.077329 2.592676 7.886940 24 C 6.182809 8.281243 4.238315 3.513036 7.089386 25 C 5.365925 7.508532 2.857685 4.836246 6.420353 26 C 4.015839 4.260440 4.406301 11.285825 4.595141 27 C 4.356943 4.244914 5.177546 11.452779 4.643338 28 C 5.440928 4.805857 6.533421 12.766774 5.489568 29 C 6.146253 5.339312 7.199647 13.853672 6.209644 30 C 5.909987 5.347452 6.670612 13.724918 6.173073 31 C 4.915326 4.834070 5.335645 12.505316 5.420475 32 H 2.098683 2.148337 6.197723 9.299683 1.081124 33 H 3.233184 2.146560 6.075396 12.087154 3.142762 34 H 3.102306 4.806885 1.935240 8.104415 4.176496 35 H 5.074359 6.119504 3.319103 10.931136 6.122871 36 H 6.745047 8.830027 3.347059 7.718436 8.053765 37 H 6.668334 8.912169 4.061905 5.638752 7.862906 38 H 7.843293 10.074585 5.828181 3.484071 8.845152 39 H 6.469867 8.421432 4.882188 3.491919 7.237450 40 H 4.998437 7.006854 2.506868 5.654739 6.018211 41 H 4.117819 4.243301 4.925830 10.643932 4.387658 42 H 7.088853 6.053101 8.276865 14.854365 7.027422 43 H 6.715131 6.067655 7.428273 14.636039 6.969988 44 H 3.253488 3.987828 4.073506 10.907020 4.125938 45 H 2.493580 4.192354 2.731732 9.149916 3.735660 46 H 5.545339 6.777771 2.969560 9.597060 6.505715 47 H 6.583907 7.818522 3.478099 10.542601 7.646846 48 H 6.031344 6.808136 4.165814 11.286747 6.877429 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304522 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550968 1.532847 0.000000 16 C 5.398736 2.952742 2.506776 1.501489 2.481850 17 C 7.141626 4.730471 4.785800 3.914220 4.695513 18 C 6.566775 4.325518 4.233941 3.664352 4.352313 19 C 10.168153 8.881861 8.869401 8.898387 9.239763 20 C 7.240379 5.290612 5.234931 4.919601 5.472089 21 C 8.214158 6.311590 6.468816 6.131882 6.771929 22 C 9.070755 7.388684 7.531647 7.326850 7.879917 23 C 9.062010 7.593100 7.570549 7.521997 7.913453 24 C 8.184669 6.767018 6.547787 6.575122 6.839287 25 C 7.230952 5.576216 5.297604 5.214803 5.531608 26 C 3.193877 2.500454 1.520115 2.535434 3.005740 27 C 3.505216 3.549001 2.527360 3.634969 3.696363 28 C 4.156256 4.682096 3.803579 4.789685 4.712242 29 C 4.521211 5.038491 4.344063 5.138022 5.153399 30 C 4.278120 4.361752 3.843316 4.427355 4.680955 31 C 3.628864 3.091629 2.556940 3.118299 3.634092 32 H 3.125424 4.440464 5.149234 6.560740 7.512447 33 H 1.080964 2.858892 3.495459 4.821547 5.815217 34 H 4.214395 2.624506 1.921544 2.517784 3.106535 35 H 4.912312 2.756882 2.171564 1.093883 2.160377 36 H 8.065665 5.686053 5.845260 4.953062 5.700518 37 H 8.463648 6.450738 6.754076 6.297730 7.059304 38 H 9.904825 8.243317 8.491576 8.262071 8.867549 39 H 8.432131 7.239357 6.898434 7.053107 7.174381 40 H 6.692716 5.108541 4.589647 4.584205 4.740992 41 H 3.752538 3.784670 2.716769 3.877909 3.845856 42 H 5.346538 6.082806 5.428270 6.192981 6.127204 43 H 4.971372 5.045134 4.692805 5.099407 5.394164 44 H 2.759302 1.091473 2.191803 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738428 4.175337 46 H 5.931440 4.199319 2.760639 2.162450 1.092022 47 H 6.775713 4.719233 3.508389 2.175933 1.093366 48 H 5.771087 4.235980 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729217 6.613686 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718732 1.401990 22 C 5.971347 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529576 4.940510 3.758799 2.454026 2.423172 25 C 4.145799 3.758318 2.480799 3.721034 1.401735 26 C 3.851059 6.218789 5.724701 10.231707 6.719552 27 C 4.874146 7.224939 6.535441 10.465383 7.335700 28 C 6.135544 8.525113 7.894905 11.801510 8.721252 29 C 6.577767 8.975229 8.533342 12.848345 9.512101 30 C 5.862269 8.192171 7.935025 12.667360 9.052100 31 C 4.509424 6.819352 6.573064 11.425790 7.716596 32 H 6.665944 7.782192 6.864792 8.550766 6.898080 33 H 5.689771 7.585135 7.137689 11.103392 7.959952 34 H 2.467153 4.186732 3.162301 7.043101 3.747517 35 H 2.120444 4.265972 4.329846 9.786929 5.693140 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823093 2.750181 2.726419 4.587035 2.160781 38 H 6.864262 5.083168 4.650566 2.668670 3.409652 39 H 6.173613 5.880665 4.631053 2.672179 3.408917 40 H 3.759027 4.020633 2.676386 4.598845 2.149727 41 H 4.895935 7.126896 6.261140 9.699890 6.873235 42 H 7.646577 10.047235 9.614123 13.865783 10.585782 43 H 6.503999 8.748088 8.633398 13.560291 9.826054 44 H 3.391641 5.112444 4.976437 9.814978 6.079733 45 H 2.538718 3.853204 3.471812 8.057061 4.408162 46 H 2.756638 4.808622 4.181860 8.534981 5.065027 47 H 2.706449 4.536223 4.425374 9.435360 5.600390 48 H 3.435117 5.728703 5.403588 10.204572 6.512130 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412757 1.386606 0.000000 26 C 7.977725 9.013779 8.973983 7.876650 6.673360 27 C 8.649397 9.548729 9.308950 8.101326 7.027939 28 C 10.035803 10.934085 10.670806 9.443618 8.396109 29 C 10.790299 11.789636 11.654239 10.481784 9.351275 30 C 10.267177 11.368817 11.396597 10.316567 9.094491 31 C 8.909073 10.036486 10.125018 9.094798 7.838768 32 H 7.637349 8.050322 7.774274 7.037821 6.570273 33 H 8.969171 9.909014 9.949140 9.046382 8.012585 34 H 5.062132 5.946277 5.793349 4.685996 3.506289 35 H 6.794985 8.062289 8.387259 7.527014 6.153218 36 H 2.940856 4.260743 5.276839 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203464 8.986673 8.614950 7.356416 6.386351 42 H 11.869502 12.856713 12.692658 11.500961 10.393470 43 H 10.994629 12.149107 12.260665 11.226596 9.971194 44 H 7.023132 8.176437 8.499224 7.738033 6.511332 45 H 5.323863 6.427796 6.746687 6.049086 4.863881 46 H 6.429786 7.408226 7.271838 6.102371 4.875167 47 H 6.816351 7.963497 8.094884 7.108459 5.797732 48 H 7.826368 8.919520 8.902297 7.776720 6.499653 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571795 5.487110 6.306097 7.116205 7.182341 33 H 2.989782 3.377414 3.751571 3.807782 3.456928 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045364 5.007737 5.056972 4.096255 36 H 7.272939 8.300266 9.595785 10.015756 9.188118 37 H 8.272616 9.085483 10.457590 11.096826 10.448993 38 H 9.988000 10.565838 11.951544 12.777781 12.312754 39 H 8.109171 8.148850 9.437207 10.568880 10.545639 40 H 5.865040 6.108169 7.455271 8.457962 8.289941 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710930 3.937418 4.861373 4.910291 3.989771 45 H 3.451607 4.469097 5.685102 6.099218 5.399133 46 H 3.329084 3.690550 4.798806 5.504714 5.269191 47 H 4.014897 4.757382 5.694860 6.019746 5.451105 48 H 2.667906 3.212602 3.980623 4.301509 3.905583 31 32 33 34 35 31 C 0.000000 32 H 6.463273 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431250 4.799195 4.800008 0.000000 35 H 2.815200 7.094628 4.787539 3.516008 0.000000 36 H 7.817533 8.578211 8.520040 5.223931 5.213512 37 H 9.068577 8.101749 9.159189 5.588518 6.807670 38 H 10.966557 8.792798 10.751101 6.967042 8.935991 39 H 9.400897 7.095866 9.311219 4.981598 8.066602 40 H 7.091132 6.243788 7.425369 2.739057 5.604186 41 H 3.370405 5.085704 3.914736 3.164295 4.529155 42 H 3.392303 7.889435 4.569941 6.930132 6.067625 43 H 2.136291 7.998899 4.033297 6.554386 4.565212 44 H 2.766999 5.160436 2.733246 3.624047 2.602078 45 H 4.082610 4.580857 3.813144 2.537043 3.036794 46 H 4.264393 7.233980 6.100531 2.668733 3.062568 47 H 4.444753 8.478928 6.765419 3.927176 2.525940 48 H 3.092321 7.761379 5.618401 3.761699 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330159 0.000000 38 H 4.730961 2.467678 0.000000 39 H 6.296690 4.959805 4.299662 0.000000 40 H 4.747267 4.296781 4.960289 2.483225 0.000000 41 H 8.202119 8.751330 10.024771 7.301906 5.424903 42 H 11.084177 12.181400 13.848966 11.546663 9.480957 43 H 9.694809 11.092278 13.061753 11.508265 9.207598 44 H 6.002008 7.021929 8.977988 8.264016 6.083209 45 H 4.754692 5.406596 7.239339 6.639360 4.575127 46 H 5.824363 6.875292 8.441206 6.322179 3.977048 47 H 5.435218 7.019114 8.906709 7.513760 5.112062 48 H 6.733168 8.117074 9.917772 8.033333 5.644239 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423495 5.905087 4.471729 0.000000 45 H 4.544800 7.154031 6.047051 1.775758 0.000000 46 H 3.528892 6.471439 6.104487 4.764006 4.385182 47 H 4.924778 6.946332 6.032741 4.946492 4.832028 48 H 3.566279 5.209161 4.607173 4.432588 4.734078 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740529 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2707709576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2164092508 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000021 -0.000006 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000001046 -0.000000800 2 9 -0.000000072 -0.000000519 -0.000000436 3 9 0.000001041 0.000001080 0.000000633 4 8 0.000000303 0.000000296 0.000000183 5 7 -0.000000831 0.000000253 0.000000507 6 7 -0.000000776 0.000000543 0.000000502 7 7 -0.000000849 0.000000903 0.000000916 8 7 0.000000120 -0.000000332 -0.000000346 9 7 -0.000000420 0.000000571 0.000000423 10 6 -0.000001118 0.000000779 0.000000984 11 6 -0.000000729 0.000000308 0.000000682 12 6 -0.000000354 -0.000000120 0.000000006 13 6 0.000000281 0.000000107 -0.000000018 14 6 0.000000130 -0.000000439 -0.000000419 15 6 0.000001061 -0.000000441 -0.000000562 16 6 0.000000171 -0.000000629 -0.000000500 17 6 -0.000000272 -0.000000975 -0.000000796 18 6 -0.000000052 -0.000000580 -0.000000428 19 6 -0.000000120 0.000000307 0.000000666 20 6 -0.000000270 -0.000000293 -0.000000232 21 6 -0.000000484 -0.000000499 -0.000000285 22 6 -0.000000652 -0.000000229 -0.000000121 23 6 -0.000000276 0.000000123 0.000000143 24 6 0.000000008 0.000000345 0.000000147 25 6 0.000000171 0.000000064 0.000000037 26 6 0.000000262 0.000000067 0.000000017 27 6 0.000000618 0.000000581 0.000000253 28 6 0.000000819 0.000000675 0.000000313 29 6 0.000000650 0.000000413 0.000000196 30 6 0.000000409 0.000000015 -0.000000039 31 6 0.000000268 -0.000000100 -0.000000230 32 1 -0.000001078 0.000001087 0.000001198 33 1 -0.000000756 0.000000429 0.000000349 34 1 0.000000147 0.000000195 0.000000081 35 1 0.000000318 -0.000000753 -0.000000589 36 1 -0.000000459 -0.000001237 -0.000000868 37 1 -0.000000787 -0.000000783 -0.000000444 38 1 -0.000000814 -0.000000420 -0.000000065 39 1 0.000000379 0.000000600 0.000000418 40 1 0.000000389 0.000000215 0.000000054 41 1 0.000000707 0.000000723 0.000000440 42 1 0.000000863 0.000000575 0.000000224 43 1 0.000000347 -0.000000217 -0.000000263 44 1 -0.000000655 -0.000000347 -0.000000165 45 1 -0.000000659 -0.000000305 -0.000000049 46 1 0.000001055 -0.000000069 -0.000000368 47 1 0.000001067 -0.000000648 -0.000000818 48 1 0.000001121 -0.000000275 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001237 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000040 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 32 DE= -2.32D-11 DEPred=-2.37D-12 R= 9.78D+00 Trust test= 9.78D+00 RLast= 4.63D-05 DXMaxT set to 1.78D-01 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00157 0.00328 0.00374 0.00445 0.00628 Eigenvalues --- 0.00863 0.00976 0.01150 0.01449 0.01636 Eigenvalues --- 0.01802 0.01916 0.01944 0.02039 0.02119 Eigenvalues --- 0.02127 0.02156 0.02160 0.02181 0.02189 Eigenvalues --- 0.02200 0.02216 0.02231 0.02259 0.02265 Eigenvalues --- 0.02289 0.02316 0.02348 0.02356 0.02395 Eigenvalues --- 0.02498 0.02615 0.02989 0.03470 0.04563 Eigenvalues --- 0.04736 0.05039 0.05326 0.05514 0.05589 Eigenvalues --- 0.05718 0.05740 0.05985 0.07022 0.07185 Eigenvalues --- 0.07846 0.08002 0.09116 0.09480 0.12406 Eigenvalues --- 0.15085 0.15771 0.15890 0.15929 0.15980 Eigenvalues --- 0.15998 0.16000 0.16005 0.16011 0.16016 Eigenvalues --- 0.16083 0.16101 0.16288 0.17505 0.18676 Eigenvalues --- 0.19558 0.19888 0.20694 0.21899 0.22043 Eigenvalues --- 0.22561 0.22966 0.23005 0.23438 0.23780 Eigenvalues --- 0.23897 0.24345 0.24632 0.24989 0.25036 Eigenvalues --- 0.25073 0.25247 0.25764 0.26703 0.26914 Eigenvalues --- 0.28472 0.29400 0.29703 0.30164 0.31189 Eigenvalues --- 0.33092 0.34564 0.35544 0.36758 0.37364 Eigenvalues --- 0.39370 0.40322 0.40806 0.42441 0.42953 Eigenvalues --- 0.43036 0.45171 0.45556 0.46238 0.46320 Eigenvalues --- 0.46523 0.47060 0.47327 0.47726 0.48452 Eigenvalues --- 0.48810 0.49089 0.49272 0.49679 0.49844 Eigenvalues --- 0.50300 0.50493 0.51794 0.52168 0.52420 Eigenvalues --- 0.54240 0.54833 0.56660 0.59460 0.60278 Eigenvalues --- 0.61575 0.61935 0.62901 0.63769 0.64513 Eigenvalues --- 0.65213 0.66338 0.67720 0.73691 0.78273 Eigenvalues --- 0.84242 1.03114 1.41200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.68257145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56805186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93621 0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 -0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14224 -0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D2 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18928 -0.00000 0.00000 0.00001 0.00001 1.18929 D6 -0.92880 0.00000 0.00000 0.00001 0.00001 -0.92879 D7 -3.03233 0.00000 0.00000 0.00001 0.00001 -3.03232 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10633 -0.00000 0.00000 0.00000 0.00000 0.10633 D14 -1.58724 -0.00000 0.00000 -0.00001 -0.00001 -1.58724 D15 2.55584 -0.00000 0.00000 -0.00001 -0.00001 2.55583 D16 0.50357 -0.00000 0.00000 -0.00001 -0.00001 0.50357 D17 1.42502 -0.00000 0.00000 -0.00001 -0.00001 1.42501 D18 -0.71509 -0.00000 0.00000 -0.00001 -0.00001 -0.71510 D19 -2.76736 -0.00000 0.00000 -0.00001 -0.00001 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13278 0.00000 0.00000 -0.00000 -0.00000 3.13278 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88131 0.00000 0.00000 -0.00000 -0.00000 0.88131 D31 3.00777 -0.00000 0.00000 -0.00000 -0.00000 3.00777 D32 -1.16144 -0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01113 0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00000 -0.00000 -1.14559 D35 0.96839 0.00000 0.00000 -0.00000 -0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 -0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15167 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 -0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12104 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33917 -0.00000 0.00000 -0.00002 -0.00002 2.33916 D64 -0.80059 -0.00000 0.00000 -0.00001 -0.00001 -0.80060 D65 -1.81221 -0.00000 0.00000 -0.00002 -0.00002 -1.81223 D66 1.33121 -0.00000 0.00000 -0.00001 -0.00001 1.33120 D67 0.27660 -0.00000 0.00000 -0.00002 -0.00002 0.27659 D68 -2.86316 -0.00000 0.00000 -0.00001 -0.00001 -2.86317 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84878 0.00000 0.00000 0.00002 0.00002 2.84879 D74 -0.29227 -0.00000 0.00000 0.00002 0.00002 -0.29226 D75 -0.30746 -0.00000 0.00000 0.00002 0.00002 -0.30744 D76 2.83468 -0.00000 0.00000 0.00002 0.00002 2.83470 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12743 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13920 -0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09798 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000014 0.000004 NO Predicted change in Energy=-4.024034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998054 7.959875 6.679555 2 9 0 -2.064867 10.775463 2.823051 3 9 0 2.419951 9.554915 0.018261 4 8 0 1.044855 8.400301 4.454236 5 7 0 1.092563 11.115117 5.123300 6 7 0 2.056463 10.808951 6.015559 7 7 0 2.800394 12.353835 4.535340 8 7 0 -0.522652 7.364125 6.467374 9 7 0 3.819495 4.317025 11.938808 10 6 0 3.054241 11.580022 5.621912 11 6 0 1.557300 12.026500 4.245352 12 6 0 -0.153844 10.397631 5.125032 13 6 0 -0.095300 9.165688 4.178131 14 6 0 -1.388808 8.304640 4.352359 15 6 0 -1.360945 7.081316 3.429148 16 6 0 -1.512522 7.859444 5.780982 17 6 0 -2.201509 7.289069 8.044141 18 6 0 -0.883914 7.042024 7.755057 19 6 0 3.024889 4.784665 11.230610 20 6 0 0.118503 6.472685 8.662165 21 6 0 -0.083102 6.450232 10.049402 22 6 0 0.864712 5.895750 10.894656 23 6 0 2.044315 5.357266 10.361276 24 6 0 2.261042 5.385470 8.977209 25 6 0 1.304648 5.938985 8.139589 26 6 0 0.032413 9.655122 2.744641 27 6 0 1.175279 9.360376 2.002063 28 6 0 1.310887 9.852728 0.711456 29 6 0 0.338010 10.644858 0.116705 30 6 0 -0.807302 10.946597 0.847591 31 6 0 -0.939699 10.451103 2.135426 32 1 0 4.000606 11.588788 6.144546 33 1 0 0.960602 12.413025 3.431083 34 1 0 0.909678 8.007573 5.336199 35 1 0 -2.252716 8.928881 4.106259 36 1 0 -2.738885 7.090528 8.960617 37 1 0 -0.979788 6.890217 10.475560 38 1 0 0.707523 5.883393 11.968449 39 1 0 3.177451 4.971041 8.569307 40 1 0 1.464474 5.958300 7.066830 41 1 0 1.957818 8.757772 2.446326 42 1 0 0.481257 11.014232 -0.893021 43 1 0 -1.600143 11.560974 0.433739 44 1 0 -0.963097 11.069056 4.832436 45 1 0 -0.321213 10.070220 6.152901 46 1 0 -0.468330 6.485588 3.631278 47 1 0 -2.245125 6.457316 3.585030 48 1 0 -1.336912 7.394330 2.382032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865285 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395426 3.921208 5.500692 2.796452 0.000000 6 N 5.840058 5.213310 6.137777 3.043464 1.348692 7 N 7.584625 5.393882 5.327541 4.326537 2.190161 8 N 2.554907 5.224629 7.419537 2.753809 4.299464 9 N 9.349281 12.626724 13.095558 8.966080 10.005067 10 C 7.131224 5.889500 5.992018 3.938493 2.076761 11 C 6.573738 4.087558 4.972041 3.668180 1.348107 12 C 4.055703 3.015607 5.780459 2.424082 1.438165 13 C 4.017100 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903748 2.437671 3.827574 15 C 3.743947 3.809145 5.661097 2.928891 5.016114 16 C 1.739058 4.190180 7.179688 2.931375 4.221187 17 C 1.716554 6.279601 9.534500 4.965997 5.832740 18 C 2.543372 6.297452 8.779986 4.057153 5.236668 19 C 8.189622 11.510097 12.199918 7.931747 9.005984 20 C 3.981884 7.574712 9.461177 4.720222 5.918152 21 C 4.704449 8.651889 10.794819 6.031662 6.885480 22 C 6.078540 9.876479 11.580338 6.912615 7.784745 23 C 6.764180 10.152196 11.168676 6.719532 7.841879 24 C 6.290061 9.254144 9.882928 5.570063 7.003343 25 C 4.972820 7.937929 8.959621 4.439301 5.994607 26 C 5.247966 2.379054 3.625400 2.349963 2.985552 27 C 6.423165 3.629744 2.350005 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594089 29 C 7.836419 3.621489 2.352051 4.934758 5.084927 30 C 6.908814 2.348020 3.611057 4.787692 4.681834 31 C 5.576034 1.357955 4.070969 3.677108 3.674016 32 H 7.901676 6.963031 6.645786 4.664768 3.118337 33 H 6.786315 3.493534 4.684640 4.141967 2.136721 34 H 4.132463 4.777556 5.740701 0.974868 3.120193 35 H 2.848922 2.256496 6.239989 3.357746 4.123699 36 H 2.454827 7.190464 10.613790 6.028239 6.752949 37 H 4.430261 8.650631 11.314324 6.529615 7.126788 38 H 6.783471 10.735772 12.618220 7.931710 8.624109 39 H 7.116259 9.705291 9.731705 5.765553 7.346522 40 H 4.906164 7.326047 7.970627 3.600708 5.523440 41 H 6.566394 4.516082 2.597018 2.234499 3.670413 42 H 8.875731 4.510981 2.592022 5.978581 6.048140 43 H 7.343861 2.557696 4.511990 5.757627 5.425996 44 H 4.149687 2.310352 6.075682 3.361124 2.076646 45 H 3.449116 3.824343 6.738941 2.745948 2.037314 46 H 4.226703 4.648138 5.551291 2.575483 5.108332 47 H 3.521459 4.388565 6.639269 3.918505 5.933089 48 H 4.641975 3.486614 4.936554 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326985 6.298618 0.000000 9 N 8.963161 10.974525 7.620738 0.000000 10 C 1.321010 1.357889 5.593099 9.656081 0.000000 11 C 2.205725 1.317772 5.567883 11.123973 2.082089 12 C 2.418198 3.591934 3.337673 9.959354 3.454960 13 C 3.272085 4.321680 2.944299 9.953052 4.222928 14 C 4.572494 5.829139 2.471453 10.029042 5.663971 15 C 5.680094 6.807339 3.164417 10.338886 6.673863 16 C 4.635977 6.352356 1.302427 8.882452 5.892651 17 C 5.885154 7.936156 2.304427 7.762342 7.204331 18 C 5.085412 7.221914 1.375641 6.859405 6.375955 19 C 8.026620 10.107887 6.475113 1.162596 8.811086 20 C 5.437225 7.668842 2.454150 5.392643 6.629222 21 C 6.312533 8.577410 3.722813 4.832254 7.467285 22 C 7.026052 9.267935 4.866388 3.509041 8.056477 23 C 6.971820 9.135927 5.077330 2.592676 7.886965 24 C 6.182829 8.281256 4.238313 3.513035 7.089405 25 C 5.365938 7.508539 2.857683 4.836246 6.420363 26 C 4.015844 4.260442 4.406303 11.285830 4.595147 27 C 4.356950 4.244913 5.177547 11.452780 4.643344 28 C 5.440934 4.805857 6.533422 12.766775 5.489573 29 C 6.146258 5.339313 7.199649 13.853675 6.209649 30 C 5.909991 5.347456 6.670614 13.724925 6.173078 31 C 4.915331 4.834074 5.335647 12.505324 5.420480 32 H 2.098683 2.148337 6.197730 9.299720 1.081124 33 H 3.233185 2.146560 6.075401 12.087178 3.142762 34 H 3.102317 4.806888 1.935240 8.104420 4.176503 35 H 5.074359 6.119505 3.319103 10.931138 6.122871 36 H 6.745029 8.830011 3.347059 7.718438 8.053746 37 H 6.668351 8.912188 4.061910 5.638752 7.862923 38 H 7.843320 10.074614 5.828184 3.484072 8.845180 39 H 6.469887 8.421443 4.882185 3.491918 7.237468 40 H 4.998443 7.006853 2.506863 5.654739 6.018214 41 H 4.117826 4.243299 4.925831 10.643931 4.387663 42 H 7.088857 6.053102 8.276867 14.854368 7.027427 43 H 6.715134 6.067659 7.428276 14.636047 6.969993 44 H 3.253487 3.987829 4.073515 10.907044 4.125938 45 H 2.493578 4.192354 2.731743 9.149941 3.735658 46 H 5.545345 6.777773 2.969548 9.597038 6.505720 47 H 6.583910 7.818522 3.478092 10.542583 7.646849 48 H 6.031347 6.808136 4.165807 11.286730 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915490 2.550969 1.532847 0.000000 16 C 5.398734 2.952740 2.506776 1.501489 2.481850 17 C 7.141617 4.730464 4.785797 3.914220 4.695515 18 C 6.566777 4.325522 4.233942 3.664351 4.352309 19 C 10.168177 8.881882 8.869408 8.898386 9.239749 20 C 7.240389 5.290622 5.234934 4.919600 5.472080 21 C 8.214176 6.311608 6.468824 6.131884 6.771921 22 C 9.070778 7.388704 7.531655 7.326851 7.879907 23 C 9.062030 7.593118 7.570556 7.521996 7.913441 24 C 8.184681 6.767031 6.547789 6.575119 6.839273 25 C 7.230957 5.576224 5.297604 5.214799 5.531596 26 C 3.193876 2.500455 1.520115 2.535434 3.005741 27 C 3.505211 3.549001 2.527359 3.634971 3.696366 28 C 4.156252 4.682095 3.803579 4.789687 4.712246 29 C 4.521208 5.038490 4.344062 5.138024 5.153403 30 C 4.278120 4.361751 3.843316 4.427356 4.680957 31 C 3.628866 3.091630 2.556940 3.118300 3.634093 32 H 3.125424 4.440463 5.149237 6.560742 7.512451 33 H 1.080965 2.858892 3.495455 4.821545 5.815214 34 H 4.214396 2.624509 1.921544 2.517781 3.106529 35 H 4.912312 2.756881 2.171564 1.093883 2.160377 36 H 8.065653 5.686043 5.845256 4.953062 5.700522 37 H 8.463670 6.450758 6.754088 6.297735 7.059300 38 H 9.904853 8.243340 8.491587 8.262074 8.867539 39 H 8.432139 7.239367 6.898433 7.053102 7.174366 40 H 6.692713 5.108541 4.589642 4.584199 4.740980 41 H 3.752532 3.784669 2.716769 3.877911 3.845859 42 H 5.346535 6.082805 5.428270 6.192983 6.127208 43 H 4.971374 5.045134 4.692805 5.099408 5.394166 44 H 2.759305 1.091473 2.191802 2.837904 4.246124 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931439 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508390 2.175933 1.093366 48 H 5.771085 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613688 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716835 3.035189 2.501107 3.718733 1.401990 22 C 5.971348 4.412311 3.772097 2.452293 2.423572 23 C 6.315938 5.208455 4.266768 1.430084 2.799980 24 C 5.529575 4.940513 3.758800 2.454027 2.423172 25 C 4.145797 3.758321 2.480799 3.721034 1.401735 26 C 3.851059 6.218787 5.724702 10.231712 6.719554 27 C 4.874147 7.224937 6.535441 10.465385 7.335700 28 C 6.135545 8.525112 7.894905 11.801511 8.721252 29 C 6.577768 8.975228 8.533343 12.848349 9.512102 30 C 5.862269 8.192170 7.935027 12.667367 9.052103 31 C 4.509424 6.819350 6.573065 11.425798 7.716600 32 H 6.665941 7.782176 6.864790 8.550799 6.898089 33 H 5.689769 7.585128 7.137692 11.103413 7.959961 34 H 2.467150 4.186726 3.162299 7.043106 3.747518 35 H 2.120444 4.265972 4.329848 9.786931 5.693142 36 H 3.493605 1.080797 2.212836 6.609914 2.938618 37 H 4.823097 2.750179 2.726421 4.587035 2.160781 38 H 6.864265 5.083167 4.650567 2.668670 3.409652 39 H 6.173611 5.880668 4.631054 2.672180 3.408917 40 H 3.759024 4.020636 2.676386 4.598846 2.149727 41 H 4.895935 7.126893 6.261139 9.699890 6.873234 42 H 7.646578 10.047235 9.614124 13.865785 10.585784 43 H 6.504000 8.748087 8.633400 13.560299 9.826058 44 H 3.391640 5.112437 4.976441 9.815000 6.079745 45 H 2.538715 3.853194 3.471816 8.057085 4.408175 46 H 2.756636 4.808622 4.181852 8.534961 5.065013 47 H 2.706450 4.536230 4.425371 9.435343 5.600382 48 H 3.435117 5.728706 5.403584 10.204557 6.512121 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412758 1.386606 0.000000 26 C 7.977732 9.013787 8.973987 7.876650 6.673359 27 C 8.649401 9.548733 9.308951 8.101322 7.027936 28 C 10.035807 10.934089 10.670807 9.443614 8.396105 29 C 10.790306 11.789642 11.654241 10.481781 9.351272 30 C 10.267186 11.368826 11.396602 10.316567 9.094490 31 C 8.909083 10.036496 10.125025 9.094799 7.838767 32 H 7.637364 8.050345 7.774300 7.037842 6.570285 33 H 8.969190 9.909036 9.949158 9.046391 8.012589 34 H 5.062135 5.946282 5.793352 4.685997 3.506288 35 H 6.794990 8.062294 8.387261 7.527013 6.153216 36 H 2.940853 4.260741 5.276841 5.282686 4.283725 37 H 1.085930 2.137004 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203466 8.986675 8.614949 7.356411 6.386346 42 H 11.869508 12.856719 12.692660 11.500958 10.393466 43 H 10.994639 12.149118 12.260672 11.226597 9.971193 44 H 7.023152 8.176459 8.499243 7.738046 6.511340 45 H 5.323883 6.427819 6.746708 6.049102 4.863892 46 H 6.429772 7.408209 7.271820 6.102352 4.875150 47 H 6.816341 7.963484 8.094870 7.108445 5.797720 48 H 7.826361 8.919510 8.902284 7.776705 6.499640 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571801 5.487118 6.306105 7.116212 7.182348 33 H 2.989777 3.377403 3.751559 3.807773 3.456925 34 H 3.193772 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272936 8.300264 9.595784 10.015754 9.188116 37 H 8.272627 9.085491 10.457599 11.096837 10.449007 38 H 9.988010 10.565845 11.951551 12.777790 12.312767 39 H 8.109168 8.148844 9.437200 10.568874 10.545635 40 H 5.865033 6.108160 7.455262 8.457954 8.289934 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937417 4.861371 4.910289 3.989769 45 H 3.451607 4.469097 5.685101 6.099217 5.399133 46 H 3.329087 3.690556 4.798813 5.504720 5.269195 47 H 4.014897 4.757385 5.694863 6.019749 5.451106 48 H 2.667905 3.212603 3.980626 4.301512 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463280 0.000000 33 H 3.023080 4.157388 0.000000 34 H 4.431250 4.799204 4.800007 0.000000 35 H 2.815201 7.094629 4.787540 3.516006 0.000000 36 H 7.817530 8.578190 8.520031 5.223925 5.213511 37 H 9.068591 8.101763 9.159213 5.588524 6.807679 38 H 10.966570 8.792825 10.751129 6.967048 8.935998 39 H 9.400895 7.095888 9.311224 4.981597 8.066598 40 H 7.091126 6.243794 7.425363 2.739051 5.604180 41 H 3.370405 5.085712 3.914724 3.164294 4.529155 42 H 3.392303 7.889442 4.569931 6.930131 6.067627 43 H 2.136291 7.998905 4.033296 6.554386 4.565213 44 H 2.766998 5.160435 2.733251 3.624050 2.602077 45 H 4.082610 4.580855 3.813146 2.537046 3.036792 46 H 4.264396 7.233986 6.100528 2.668726 3.062568 47 H 4.444752 8.478932 6.765417 3.927171 2.525939 48 H 3.092322 7.761384 5.618397 3.761692 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330150 0.000000 38 H 4.730957 2.467677 0.000000 39 H 6.296696 4.959805 4.299663 0.000000 40 H 4.747273 4.296781 4.960288 2.483225 0.000000 41 H 8.202116 8.751335 10.024775 7.301899 5.424894 42 H 11.084176 12.181411 13.848976 11.546656 9.480949 43 H 9.694807 11.092294 13.061769 11.508262 9.207591 44 H 6.001999 7.021952 8.978015 8.264025 6.083210 45 H 4.754679 5.406618 7.239366 6.639374 4.575131 46 H 5.824365 6.875282 8.441190 6.322159 3.977031 47 H 5.435227 7.019108 8.906696 7.513744 5.112052 48 H 6.733172 8.117071 9.917763 8.033316 5.644225 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423494 5.905085 4.471728 0.000000 45 H 4.544799 7.154029 6.047051 1.775758 0.000000 46 H 3.528898 6.471446 6.104491 4.764006 4.385181 47 H 4.924781 6.946336 6.032741 4.946490 4.832026 48 H 3.566280 5.209165 4.607175 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704405955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2160788956 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000029 0.000005 -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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000001206 -0.000000901 2 9 -0.000000068 -0.000000511 -0.000000395 3 9 0.000001058 0.000001077 0.000000603 4 8 0.000000294 0.000000340 0.000000079 5 7 -0.000000612 0.000000175 0.000000472 6 7 -0.000000931 0.000000512 0.000000537 7 7 -0.000000862 0.000000861 0.000000942 8 7 0.000000194 -0.000000355 -0.000000256 9 7 -0.000000346 0.000000578 0.000000563 10 6 -0.000000952 0.000000789 0.000000960 11 6 -0.000000939 0.000000524 0.000000541 12 6 -0.000000505 -0.000000044 0.000000040 13 6 0.000000071 -0.000000100 -0.000000053 14 6 0.000000477 -0.000000428 -0.000000492 15 6 0.000000916 -0.000000321 -0.000000541 16 6 0.000000051 -0.000000564 -0.000000506 17 6 -0.000000290 -0.000000994 -0.000000702 18 6 -0.000000232 -0.000000522 -0.000000480 19 6 -0.000000074 0.000000213 0.000000518 20 6 -0.000000187 -0.000000331 -0.000000147 21 6 -0.000000571 -0.000000454 -0.000000290 22 6 -0.000000693 -0.000000196 0.000000001 23 6 -0.000000375 0.000000208 0.000000177 24 6 0.000000176 0.000000275 0.000000085 25 6 0.000000030 0.000000118 -0.000000039 26 6 0.000000354 0.000000131 0.000000028 27 6 0.000000643 0.000000514 0.000000267 28 6 0.000000741 0.000000703 0.000000362 29 6 0.000000741 0.000000419 0.000000167 30 6 0.000000428 0.000000035 -0.000000165 31 6 0.000000270 -0.000000137 -0.000000180 32 1 -0.000001132 0.000001073 0.000001148 33 1 -0.000000656 0.000000338 0.000000507 34 1 0.000000190 0.000000134 0.000000208 35 1 0.000000160 -0.000000653 -0.000000637 36 1 -0.000000398 -0.000001227 -0.000000938 37 1 -0.000000719 -0.000000809 -0.000000488 38 1 -0.000000809 -0.000000398 -0.000000105 39 1 0.000000337 0.000000597 0.000000436 40 1 0.000000389 0.000000207 0.000000066 41 1 0.000000679 0.000000741 0.000000425 42 1 0.000000821 0.000000536 0.000000253 43 1 0.000000330 -0.000000189 -0.000000227 44 1 -0.000000605 -0.000000366 -0.000000111 45 1 -0.000000657 -0.000000246 -0.000000055 46 1 0.000001116 -0.000000125 -0.000000363 47 1 0.000001115 -0.000000659 -0.000000811 48 1 0.000001129 -0.000000265 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000037 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 33 DE= 5.64D-11 DEPred=-4.02D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 5.63D-05 DXMaxT set to 8.88D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00160 0.00366 0.00376 0.00465 0.00835 Eigenvalues --- 0.00848 0.00958 0.00971 0.01455 0.01625 Eigenvalues --- 0.01808 0.01911 0.01986 0.02034 0.02115 Eigenvalues --- 0.02121 0.02159 0.02164 0.02188 0.02201 Eigenvalues --- 0.02205 0.02214 0.02241 0.02261 0.02281 Eigenvalues --- 0.02292 0.02331 0.02346 0.02368 0.02397 Eigenvalues --- 0.02497 0.02659 0.03231 0.03457 0.04612 Eigenvalues --- 0.04829 0.05128 0.05346 0.05515 0.05583 Eigenvalues --- 0.05715 0.05719 0.05960 0.07166 0.07220 Eigenvalues --- 0.07719 0.08118 0.09105 0.09383 0.12494 Eigenvalues --- 0.15185 0.15712 0.15863 0.15910 0.15990 Eigenvalues --- 0.15998 0.16001 0.16005 0.16014 0.16022 Eigenvalues --- 0.16080 0.16099 0.16242 0.17589 0.18709 Eigenvalues --- 0.19593 0.19980 0.20591 0.21618 0.22041 Eigenvalues --- 0.22516 0.22975 0.23001 0.23363 0.23758 Eigenvalues --- 0.23893 0.24316 0.24718 0.24983 0.25005 Eigenvalues --- 0.25039 0.25256 0.25791 0.26638 0.26762 Eigenvalues --- 0.28317 0.29320 0.29774 0.30002 0.31170 Eigenvalues --- 0.32931 0.34495 0.35549 0.36892 0.37400 Eigenvalues --- 0.39221 0.40642 0.40915 0.42553 0.42956 Eigenvalues --- 0.43479 0.44887 0.45360 0.46209 0.46314 Eigenvalues --- 0.46994 0.47181 0.47297 0.48225 0.48517 Eigenvalues --- 0.48687 0.49060 0.49585 0.49664 0.50280 Eigenvalues --- 0.50344 0.51447 0.51930 0.52194 0.52697 Eigenvalues --- 0.54151 0.54943 0.56842 0.59225 0.59447 Eigenvalues --- 0.61609 0.61928 0.62798 0.63747 0.63887 Eigenvalues --- 0.65063 0.66426 0.67718 0.73453 0.78167 Eigenvalues --- 0.86169 1.01812 1.41400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.52861783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60036306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 -0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14224 D1 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00001 -0.00001 1.18928 D6 -0.92879 0.00000 0.00000 -0.00001 -0.00001 -0.92880 D7 -3.03232 -0.00000 0.00000 -0.00001 -0.00001 -3.03233 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58724 0.00000 0.00000 0.00001 0.00001 -1.58723 D15 2.55583 0.00000 0.00000 0.00001 0.00001 2.55584 D16 0.50357 0.00000 0.00000 0.00001 0.00001 0.50357 D17 1.42501 0.00000 0.00000 0.00001 0.00001 1.42502 D18 -0.71510 0.00000 0.00000 0.00001 0.00001 -0.71509 D19 -2.76737 0.00000 0.00000 0.00001 0.00001 -2.76736 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00777 -0.00000 0.00000 0.00000 0.00000 3.00777 D32 -1.16144 -0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96839 D36 -1.17290 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15167 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09733 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12104 D58 0.97821 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07716 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 0.00000 0.00000 0.00002 0.00002 2.33918 D64 -0.80060 0.00000 0.00000 0.00002 0.00002 -0.80059 D65 -1.81223 0.00000 0.00000 0.00002 0.00002 -1.81221 D66 1.33120 0.00000 0.00000 0.00002 0.00002 1.33121 D67 0.27659 0.00000 0.00000 0.00002 0.00002 0.27661 D68 -2.86317 0.00000 0.00000 0.00002 0.00002 -2.86316 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84879 -0.00000 0.00000 -0.00001 -0.00001 2.84878 D74 -0.29226 -0.00000 0.00000 -0.00001 -0.00001 -0.29227 D75 -0.30744 -0.00000 0.00000 -0.00001 -0.00001 -0.30745 D76 2.83470 -0.00000 0.00000 -0.00001 -0.00001 2.83468 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12743 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09798 D102 0.02883 0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.623910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998064 7.959841 6.679541 2 9 0 -2.064861 10.775476 2.823063 3 9 0 2.419942 9.554912 0.018256 4 8 0 1.044853 8.400293 4.454231 5 7 0 1.092571 11.115106 5.123305 6 7 0 2.056478 10.808928 6.015553 7 7 0 2.800402 12.353824 4.535343 8 7 0 -0.522654 7.364126 6.467372 9 7 0 3.819503 4.317066 11.938820 10 6 0 3.054256 11.580000 5.621905 11 6 0 1.557304 12.026496 4.245362 12 6 0 -0.153838 10.397624 5.125039 13 6 0 -0.095300 9.165685 4.178131 14 6 0 -1.388810 8.304641 4.352357 15 6 0 -1.360953 7.081322 3.429139 16 6 0 -1.512526 7.859436 5.780977 17 6 0 -2.201519 7.289039 8.044128 18 6 0 -0.883919 7.042013 7.755052 19 6 0 3.024895 4.784695 11.230618 20 6 0 0.118501 6.472684 8.662163 21 6 0 -0.083106 6.450236 10.049400 22 6 0 0.864711 5.895765 10.894658 23 6 0 2.044317 5.357286 10.361281 24 6 0 2.261045 5.385483 8.977214 25 6 0 1.304649 5.938989 8.139590 26 6 0 0.032413 9.655125 2.744644 27 6 0 1.175275 9.360375 2.002061 28 6 0 1.310881 9.852729 0.711455 29 6 0 0.338007 10.644866 0.116709 30 6 0 -0.807301 10.946609 0.847599 31 6 0 -0.939697 10.451112 2.135434 32 1 0 4.000624 11.588757 6.144532 33 1 0 0.960601 12.413031 3.431102 34 1 0 0.909678 8.007567 5.336196 35 1 0 -2.252717 8.928886 4.106260 36 1 0 -2.738898 7.090486 8.960601 37 1 0 -0.979795 6.890218 10.475554 38 1 0 0.707520 5.883412 11.968450 39 1 0 3.177457 4.971058 8.569315 40 1 0 1.464476 5.958300 7.066831 41 1 0 1.957812 8.757765 2.446321 42 1 0 0.481251 11.014240 -0.893017 43 1 0 -1.600141 11.560991 0.433752 44 1 0 -0.963089 11.069053 4.832449 45 1 0 -0.321204 10.070209 6.152907 46 1 0 -0.468338 6.485591 3.631262 47 1 0 -2.245133 6.457322 3.585021 48 1 0 -1.336924 7.394342 2.382025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865294 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635858 4.239401 4.785592 0.000000 5 N 5.395449 3.921203 5.500694 2.796453 0.000000 6 N 5.840084 5.213305 6.137771 3.043458 1.348691 7 N 7.584647 5.393873 5.327544 4.326539 2.190161 8 N 2.554907 5.224625 7.419536 2.753807 4.299456 9 N 9.349281 12.626711 13.095558 8.966074 10.005037 10 C 7.131249 5.889493 5.992013 3.938489 2.076761 11 C 6.573758 4.087550 4.972051 3.668185 1.348107 12 C 4.055723 3.015605 5.780461 2.424082 1.438165 13 C 4.017107 2.882154 4.876730 1.400715 2.470756 14 C 2.850328 2.983423 5.903744 2.437671 3.827574 15 C 3.743934 3.809146 5.661090 2.928891 5.016114 16 C 1.739058 4.190181 7.179686 2.931376 4.221191 17 C 1.716555 6.279605 9.534501 4.966002 5.832755 18 C 2.543372 6.297450 8.779986 4.057154 5.236668 19 C 8.189621 11.510085 12.199918 7.931742 9.005957 20 C 3.981884 7.574706 9.461178 4.720221 5.918142 21 C 4.704449 8.651879 10.794819 6.031660 6.885466 22 C 6.078540 9.876468 11.580337 6.912612 7.784726 23 C 6.764179 10.152185 11.168676 6.719528 7.841856 24 C 6.290060 9.254137 9.882930 5.570060 7.003322 25 C 4.972819 7.937926 8.959623 4.439299 5.994592 26 C 5.247971 2.379053 3.625400 2.349963 2.985550 27 C 6.423167 3.629744 2.350005 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594091 29 C 7.836420 3.621489 2.352051 4.934758 5.084928 30 C 6.908818 2.348020 3.611057 4.787692 4.681833 31 C 5.576040 1.357955 4.070969 3.677107 3.674013 32 H 7.901702 6.963023 6.645775 4.664762 3.118336 33 H 6.786331 3.493525 4.684660 4.141976 2.136721 34 H 4.132469 4.777556 5.740702 0.974868 3.120188 35 H 2.848923 2.256497 6.239986 3.357746 4.123699 36 H 2.454828 7.190469 10.613791 6.028244 6.752967 37 H 4.430261 8.650619 11.314322 6.529613 7.126777 38 H 6.783471 10.735758 12.618219 7.931707 8.624089 39 H 7.116258 9.705286 9.731709 5.765550 7.346500 40 H 4.906162 7.326048 7.970630 3.600707 5.523428 41 H 6.566395 4.516082 2.597019 2.234499 3.670414 42 H 8.875732 4.510981 2.592022 5.978581 6.048141 43 H 7.343865 2.557696 4.511990 5.757626 5.425995 44 H 4.149707 2.310350 6.075687 3.361124 2.076645 45 H 3.449141 3.824343 6.738943 2.745948 2.037315 46 H 4.226693 4.648138 5.551279 2.575482 5.108330 47 H 3.521438 4.388569 6.639262 3.918504 5.933089 48 H 4.641963 3.486615 4.936548 3.313433 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326977 6.298613 0.000000 9 N 8.963126 10.974494 7.620737 0.000000 10 C 1.321011 1.357889 5.593093 9.656046 0.000000 11 C 2.205725 1.317772 5.567877 11.123945 2.082089 12 C 2.418198 3.591934 3.337664 9.959329 3.454960 13 C 3.272081 4.321680 2.944295 9.953043 4.222925 14 C 4.572492 5.829138 2.471454 10.029043 5.663970 15 C 5.680091 6.807337 3.164425 10.338903 6.673859 16 C 4.635981 6.352359 1.302427 8.882452 5.892656 17 C 5.885174 7.936172 2.304427 7.762342 7.204351 18 C 5.085414 7.221916 1.375641 6.859405 6.375959 19 C 8.026588 10.107859 6.475112 1.162596 8.811055 20 C 5.437215 7.668835 2.454150 5.392642 6.629215 21 C 6.312523 8.577400 3.722811 4.832254 7.467277 22 C 7.026034 9.267918 4.866387 3.509040 8.056460 23 C 6.971794 9.135905 5.077329 2.592676 7.886940 24 C 6.182802 8.281237 4.238314 3.513035 7.089380 25 C 5.365919 7.508527 2.857685 4.836246 6.420347 26 C 4.015837 4.260439 4.406301 11.285823 4.595139 27 C 4.356942 4.244913 5.177546 11.452776 4.643336 28 C 5.440927 4.805857 6.533420 12.766772 5.489566 29 C 6.146252 5.339312 7.199647 13.853670 6.209643 30 C 5.909986 5.347451 6.670611 13.724916 6.173071 31 C 4.915325 4.834068 5.335644 12.505314 5.420473 32 H 2.098683 2.148336 6.197724 9.299681 1.081124 33 H 3.233184 2.146560 6.075395 12.087152 3.142762 34 H 3.102306 4.806885 1.935239 8.104414 4.176496 35 H 5.074359 6.119503 3.319103 10.931136 6.122870 36 H 6.745054 8.830032 3.347059 7.718437 8.053772 37 H 6.668347 8.912181 4.061906 5.638753 7.862921 38 H 7.843302 10.074595 5.828182 3.484072 8.845163 39 H 6.469855 8.421421 4.882187 3.491918 7.237438 40 H 4.998424 7.006843 2.506867 5.654739 6.018199 41 H 4.117818 4.243302 4.925829 10.643929 4.387657 42 H 7.088853 6.053102 8.276865 14.854363 7.027421 43 H 6.715130 6.067653 7.428273 14.636037 6.969986 44 H 3.253488 3.987827 4.073505 10.907017 4.125938 45 H 2.493581 4.192354 2.731731 9.149913 3.735661 46 H 5.545339 6.777770 2.969561 9.597062 6.505715 47 H 6.583907 7.818521 3.478100 10.542603 7.646846 48 H 6.031344 6.808135 4.165815 11.286749 6.877428 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304521 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915491 2.550968 1.532847 0.000000 16 C 5.398737 2.952742 2.506777 1.501489 2.481850 17 C 7.141630 4.730474 4.785801 3.914220 4.695511 18 C 6.566777 4.325518 4.233941 3.664352 4.352313 19 C 10.168152 8.881859 8.869400 8.898387 9.239764 20 C 7.240380 5.290611 5.234931 4.919601 5.472090 21 C 8.214163 6.311593 6.468818 6.131882 6.771929 22 C 9.070760 7.388686 7.531648 7.326851 7.879918 23 C 9.062010 7.593098 7.570548 7.521997 7.913455 24 C 8.184664 6.767013 6.547784 6.575122 6.839289 25 C 7.230946 5.576211 5.297601 5.214802 5.531610 26 C 3.193877 2.500455 1.520115 2.535434 3.005739 27 C 3.505217 3.549002 2.527360 3.634969 3.696362 28 C 4.156259 4.682097 3.803579 4.789684 4.712239 29 C 4.521212 5.038492 4.344063 5.138021 5.153397 30 C 4.278119 4.361753 3.843316 4.427355 4.680953 31 C 3.628863 3.091630 2.556940 3.118299 3.634091 32 H 3.125424 4.440464 5.149233 6.560740 7.512446 33 H 1.080964 2.858891 3.495460 4.821546 5.815217 34 H 4.214395 2.624505 1.921544 2.517784 3.106536 35 H 4.912311 2.756881 2.171564 1.093884 2.160377 36 H 8.065669 5.686056 5.845261 4.953062 5.700517 37 H 8.463658 6.450745 6.754081 6.297732 7.059304 38 H 9.904832 8.243320 8.491578 8.262072 8.867549 39 H 8.432121 7.239349 6.898429 7.053106 7.174384 40 H 6.692706 5.108532 4.589641 4.584204 4.740995 41 H 3.752540 3.784671 2.716769 3.877908 3.845855 42 H 5.346540 6.082808 5.428270 6.192980 6.127201 43 H 4.971371 5.045135 4.692805 5.099406 5.394163 44 H 2.759302 1.091473 2.191803 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738428 4.175337 46 H 5.931439 4.199319 2.760638 2.162450 1.092022 47 H 6.775713 4.719232 3.508389 2.175933 1.093366 48 H 5.771086 4.235980 2.811634 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466913 4.230059 0.000000 21 C 4.716834 3.035190 2.501107 3.718732 1.401990 22 C 5.971347 4.412312 3.772098 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454026 2.423172 25 C 4.145799 3.758319 2.480799 3.721034 1.401735 26 C 3.851059 6.218790 5.724701 10.231706 6.719551 27 C 4.874146 7.224939 6.535441 10.465381 7.335699 28 C 6.135543 8.525113 7.894905 11.801508 8.721251 29 C 6.577767 8.975229 8.533342 12.848344 9.512100 30 C 5.862268 8.192172 7.935025 12.667359 9.052100 31 C 4.509424 6.819353 6.573064 11.425789 7.716596 32 H 6.665945 7.782199 6.864795 8.550765 6.898083 33 H 5.689771 7.585137 7.137690 11.103390 7.959953 34 H 2.467153 4.186732 3.162301 7.043100 3.747516 35 H 2.120444 4.265973 4.329847 9.786929 5.693140 36 H 3.493606 1.080797 2.212836 6.609914 2.938617 37 H 4.823094 2.750181 2.726420 4.587035 2.160781 38 H 6.864263 5.083168 4.650566 2.668670 3.409652 39 H 6.173612 5.880666 4.631053 2.672179 3.408917 40 H 3.759026 4.020634 2.676386 4.598845 2.149727 41 H 4.895934 7.126895 6.261139 9.699888 6.873234 42 H 7.646576 10.047235 9.614123 13.865781 10.585782 43 H 6.503999 8.748089 8.633398 13.560290 9.826054 44 H 3.391641 5.112446 4.976437 9.814975 6.079733 45 H 2.538719 3.853207 3.471813 8.057058 4.408161 46 H 2.756638 4.808621 4.181860 8.534983 5.065028 47 H 2.706448 4.536220 4.425373 9.435361 5.600390 48 H 3.435117 5.728702 5.403588 10.204574 6.512131 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977727 9.013780 8.973982 7.876647 6.673357 27 C 8.649399 9.548730 9.308948 8.101322 7.027936 28 C 10.035804 10.934086 10.670805 9.443614 8.396105 29 C 10.790301 11.789637 11.654237 10.481780 9.351272 30 C 10.267179 11.368818 11.396596 10.316564 9.094488 31 C 8.909075 10.036487 10.125017 9.094795 7.838765 32 H 7.637359 8.050330 7.774275 7.037814 6.570267 33 H 8.969176 9.909017 9.949139 9.046377 8.012580 34 H 5.062133 5.946278 5.793348 4.685992 3.506285 35 H 6.794985 8.062290 8.387259 7.527014 6.153217 36 H 2.940856 4.260743 5.276840 5.282683 4.283723 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084771 41 H 8.203466 8.986674 8.614948 7.356411 6.386347 42 H 11.869504 12.856714 12.692657 11.500957 10.393466 43 H 10.994631 12.149108 12.260664 11.226593 9.971191 44 H 7.023135 8.176438 8.499221 7.738028 6.511326 45 H 5.323866 6.427797 6.746684 6.049080 4.863875 46 H 6.429786 7.408227 7.271841 6.102374 4.875170 47 H 6.816349 7.963496 8.094885 7.108462 5.797735 48 H 7.826368 8.919521 8.902299 7.776722 6.499655 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571792 5.487107 6.306094 7.116202 7.182339 33 H 2.989783 3.377418 3.751576 3.807786 3.456929 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045364 5.007736 5.056971 4.096255 36 H 7.272940 8.300267 9.595785 10.015756 9.188119 37 H 8.272620 9.085487 10.457594 11.096830 10.448998 38 H 9.988003 10.565840 11.951546 12.777783 12.312756 39 H 8.109166 8.148844 9.437201 10.568874 10.545634 40 H 5.865034 6.108162 7.455264 8.457956 8.289936 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710930 3.937420 4.861375 4.910293 3.989773 45 H 3.451608 4.469098 5.685103 6.099219 5.399135 46 H 3.329082 3.690547 4.798802 5.504710 5.269189 47 H 4.014897 4.757381 5.694858 6.019744 5.451104 48 H 2.667905 3.212601 3.980621 4.301506 3.905581 31 32 33 34 35 31 C 0.000000 32 H 6.463271 0.000000 33 H 3.023080 4.157387 0.000000 34 H 4.431250 4.799195 4.800009 0.000000 35 H 2.815200 7.094627 4.787538 3.516008 0.000000 36 H 7.817534 8.578219 8.520043 5.223931 5.213512 37 H 9.068582 8.101765 9.159197 5.588521 6.807671 38 H 10.966559 8.792811 10.751106 6.967044 8.935992 39 H 9.400892 7.095852 9.311211 4.981592 8.066600 40 H 7.091127 6.243775 7.425360 2.739050 5.604185 41 H 3.370405 5.085701 3.914741 3.164295 4.529154 42 H 3.392303 7.889433 4.569946 6.930132 6.067624 43 H 2.136291 7.998897 4.033296 6.554386 4.565211 44 H 2.767000 5.160436 2.733245 3.624046 2.602077 45 H 4.082611 4.580858 3.813143 2.537041 3.036794 46 H 4.264392 7.233978 6.100531 2.668734 3.062568 47 H 4.444753 8.478927 6.765419 3.927176 2.525941 48 H 3.092320 7.761378 5.618401 3.761701 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330157 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296692 4.959805 4.299663 0.000000 40 H 4.747269 4.296781 4.960289 2.483225 0.000000 41 H 8.202118 8.751334 10.024773 7.301899 5.424896 42 H 11.084177 12.181404 13.848969 11.546657 9.480951 43 H 9.694810 11.092283 13.061756 11.508260 9.207593 44 H 6.002011 7.021935 8.977991 8.264008 6.083201 45 H 4.754696 5.406603 7.239343 6.639352 4.575118 46 H 5.824362 6.875292 8.441207 6.322183 3.977052 47 H 5.435215 7.019111 8.906707 7.513764 5.112067 48 H 6.733166 8.117074 9.917773 8.033336 5.644242 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423496 5.905089 4.471730 0.000000 45 H 4.544800 7.154032 6.047053 1.775758 0.000000 46 H 3.528890 6.471435 6.104485 4.764005 4.385182 47 H 4.924777 6.946329 6.032740 4.946491 4.832028 48 H 3.566278 5.209157 4.607171 4.432588 4.734079 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343066 0.0740529 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2707469026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2163851972 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000027 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000001021 -0.000000705 2 9 -0.000000143 -0.000000524 -0.000000400 3 9 0.000001045 0.000001077 0.000000632 4 8 0.000000158 0.000000168 0.000000546 5 7 -0.000000803 0.000000192 0.000000451 6 7 -0.000000742 0.000000643 0.000000448 7 7 -0.000000808 0.000001057 0.000000782 8 7 0.000000011 -0.000000209 -0.000000487 9 7 -0.000000433 0.000000585 0.000000445 10 6 -0.000001262 0.000000532 0.000001175 11 6 -0.000000820 0.000000230 0.000000800 12 6 -0.000000293 0.000000024 0.000000123 13 6 0.000000345 0.000000032 -0.000000092 14 6 -0.000000024 -0.000000288 -0.000000410 15 6 0.000001102 -0.000000461 -0.000000588 16 6 0.000000350 -0.000000718 -0.000000511 17 6 -0.000000277 -0.000000979 -0.000000824 18 6 -0.000000125 -0.000000606 -0.000000322 19 6 -0.000000091 0.000000272 0.000000627 20 6 -0.000000296 -0.000000283 -0.000000206 21 6 -0.000000450 -0.000000522 -0.000000290 22 6 -0.000000745 -0.000000180 -0.000000166 23 6 -0.000000262 0.000000125 0.000000183 24 6 -0.000000017 0.000000354 0.000000105 25 6 0.000000188 0.000000053 0.000000073 26 6 0.000000287 0.000000033 0.000000049 27 6 0.000000565 0.000000583 0.000000324 28 6 0.000000827 0.000000672 0.000000315 29 6 0.000000687 0.000000407 0.000000134 30 6 0.000000338 0.000000063 -0.000000015 31 6 0.000000404 -0.000000151 -0.000000247 32 1 -0.000000990 0.000001108 0.000001220 33 1 -0.000000796 0.000000459 0.000000247 34 1 0.000000244 0.000000322 -0.000000272 35 1 0.000000454 -0.000000878 -0.000000541 36 1 -0.000000419 -0.000001248 -0.000000905 37 1 -0.000000776 -0.000000774 -0.000000444 38 1 -0.000000801 -0.000000426 -0.000000046 39 1 0.000000408 0.000000590 0.000000415 40 1 0.000000390 0.000000219 0.000000033 41 1 0.000000673 0.000000753 0.000000400 42 1 0.000000878 0.000000580 0.000000231 43 1 0.000000341 -0.000000221 -0.000000272 44 1 -0.000000661 -0.000000352 -0.000000179 45 1 -0.000000633 -0.000000290 -0.000000116 46 1 0.000001022 -0.000000055 -0.000000385 47 1 0.000001070 -0.000000649 -0.000000833 48 1 0.000001120 -0.000000297 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000063 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 33 34 DE= -2.91D-11 DEPred=-4.62D-12 R= 6.29D+00 Trust test= 6.29D+00 RLast= 5.93D-05 DXMaxT set to 8.88D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00292 0.00355 0.00400 0.00434 0.00542 Eigenvalues --- 0.00858 0.00962 0.01066 0.01452 0.01634 Eigenvalues --- 0.01807 0.01941 0.02011 0.02056 0.02106 Eigenvalues --- 0.02121 0.02158 0.02161 0.02175 0.02190 Eigenvalues --- 0.02200 0.02218 0.02238 0.02258 0.02277 Eigenvalues --- 0.02292 0.02324 0.02349 0.02357 0.02399 Eigenvalues --- 0.02499 0.02679 0.03232 0.03564 0.04590 Eigenvalues --- 0.04742 0.05009 0.05272 0.05495 0.05590 Eigenvalues --- 0.05687 0.05718 0.05991 0.07202 0.07217 Eigenvalues --- 0.07819 0.07854 0.09104 0.09217 0.12407 Eigenvalues --- 0.14746 0.15720 0.15880 0.15908 0.15969 Eigenvalues --- 0.15994 0.15998 0.16004 0.16011 0.16017 Eigenvalues --- 0.16077 0.16127 0.16243 0.17549 0.18446 Eigenvalues --- 0.19425 0.19849 0.20911 0.21440 0.22044 Eigenvalues --- 0.22506 0.22992 0.22996 0.23379 0.23798 Eigenvalues --- 0.23981 0.24354 0.24740 0.24988 0.25021 Eigenvalues --- 0.25045 0.25221 0.25773 0.26563 0.26811 Eigenvalues --- 0.28422 0.29385 0.29703 0.29995 0.31256 Eigenvalues --- 0.33021 0.34506 0.35527 0.36820 0.37245 Eigenvalues --- 0.39397 0.40246 0.40816 0.42517 0.42850 Eigenvalues --- 0.42989 0.45123 0.45388 0.46186 0.46220 Eigenvalues --- 0.46787 0.47141 0.47307 0.47937 0.48412 Eigenvalues --- 0.48626 0.48855 0.49464 0.49678 0.49935 Eigenvalues --- 0.50324 0.50776 0.51679 0.52181 0.52496 Eigenvalues --- 0.54379 0.54865 0.56933 0.59448 0.59942 Eigenvalues --- 0.61574 0.61879 0.62831 0.63610 0.64023 Eigenvalues --- 0.65028 0.66398 0.67737 0.73536 0.78167 Eigenvalues --- 0.86192 1.03705 1.41879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.69487195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.91874564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93621 0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14224 -0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18928 -0.00000 0.00000 0.00001 0.00001 1.18929 D6 -0.92880 0.00000 0.00000 0.00001 0.00001 -0.92880 D7 -3.03233 0.00000 0.00000 0.00001 0.00001 -3.03232 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58723 -0.00000 0.00000 -0.00000 -0.00000 -1.58724 D15 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 D16 0.50357 -0.00000 0.00000 -0.00000 -0.00000 0.50357 D17 1.42502 -0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71509 -0.00000 0.00000 -0.00000 -0.00000 -0.71510 D19 -2.76736 -0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13278 0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 -0.00000 -0.00000 0.88131 D31 3.00777 -0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16144 -0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01113 0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00000 -0.00000 -1.14559 D35 0.96839 -0.00000 0.00000 -0.00000 -0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 -0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15167 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09733 -0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12104 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07716 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33918 -0.00000 0.00000 -0.00001 -0.00001 2.33916 D64 -0.80059 -0.00000 0.00000 -0.00001 -0.00001 -0.80060 D65 -1.81221 -0.00000 0.00000 -0.00002 -0.00002 -1.81222 D66 1.33121 -0.00000 0.00000 -0.00001 -0.00001 1.33120 D67 0.27661 -0.00000 0.00000 -0.00001 -0.00001 0.27659 D68 -2.86316 -0.00000 0.00000 -0.00001 -0.00001 -2.86317 D69 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 -0.00000 -0.00000 2.84878 D74 -0.29227 -0.00000 0.00000 -0.00000 -0.00000 -0.29227 D75 -0.30745 -0.00000 0.00000 -0.00001 -0.00001 -0.30746 D76 2.83468 -0.00000 0.00000 -0.00001 -0.00001 2.83468 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09798 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.975149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959861 6.679549 2 9 0 -2.064867 10.775465 2.823054 3 9 0 2.419949 9.554921 0.018260 4 8 0 1.044854 8.400299 4.454233 5 7 0 1.092563 11.115112 5.123303 6 7 0 2.056465 10.808941 6.015560 7 7 0 2.800394 12.353833 4.535348 8 7 0 -0.522652 7.364123 6.467371 9 7 0 3.819496 4.317039 11.938814 10 6 0 3.054243 11.580014 5.621916 11 6 0 1.557300 12.026500 4.245360 12 6 0 -0.153844 10.397627 5.125034 13 6 0 -0.095300 9.165686 4.178130 14 6 0 -1.388808 8.304638 4.352357 15 6 0 -1.360945 7.081315 3.429143 16 6 0 -1.512523 7.859438 5.780978 17 6 0 -2.201511 7.289057 8.044135 18 6 0 -0.883915 7.042019 7.755054 19 6 0 3.024890 4.784676 11.230615 20 6 0 0.118504 6.472685 8.662163 21 6 0 -0.083095 6.450249 10.049402 22 6 0 0.864719 5.895771 10.894658 23 6 0 2.044316 5.357273 10.361278 24 6 0 2.261037 5.385459 8.977209 25 6 0 1.304643 5.938972 8.139587 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175278 9.360379 2.002061 28 6 0 1.310885 9.852733 0.711456 29 6 0 0.338009 10.644865 0.116707 30 6 0 -0.807303 10.946603 0.847594 31 6 0 -0.939699 10.451106 2.135428 32 1 0 4.000608 11.588777 6.144549 33 1 0 0.960601 12.413029 3.431093 34 1 0 0.909679 8.007570 5.336196 35 1 0 -2.252716 8.928879 4.106257 36 1 0 -2.738887 7.090512 8.960611 37 1 0 -0.979777 6.890246 10.475557 38 1 0 0.707534 5.883428 11.968452 39 1 0 3.177441 4.971020 8.569308 40 1 0 1.464464 5.958274 7.066827 41 1 0 1.957817 8.757772 2.446324 42 1 0 0.481255 11.014240 -0.893018 43 1 0 -1.600144 11.560981 0.433744 44 1 0 -0.963095 11.069053 4.832439 45 1 0 -0.321213 10.070214 6.152902 46 1 0 -0.468329 6.485587 3.631272 47 1 0 -2.245125 6.457315 3.585023 48 1 0 -1.336912 7.394332 2.382028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635854 4.239402 4.785592 0.000000 5 N 5.395431 3.921208 5.500692 2.796452 0.000000 6 N 5.840063 5.213309 6.137776 3.043462 1.348692 7 N 7.584630 5.393882 5.327544 4.326538 2.190161 8 N 2.554907 5.224627 7.419537 2.753809 4.299460 9 N 9.349281 12.626721 13.095562 8.966081 10.005056 10 C 7.131229 5.889500 5.992019 3.938492 2.076760 11 C 6.573743 4.087558 4.972046 3.668182 1.348107 12 C 4.055708 3.015606 5.780459 2.424082 1.438165 13 C 4.017102 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743944 3.809146 5.661096 2.928890 5.016114 16 C 1.739058 4.190180 7.179688 2.931375 4.221187 17 C 1.716554 6.279601 9.534500 4.965999 5.832742 18 C 2.543372 6.297450 8.779987 4.057153 5.236665 19 C 8.189621 11.510094 12.199922 7.931748 9.005974 20 C 3.981884 7.574709 9.461178 4.720222 5.918146 21 C 4.704448 8.651879 10.794815 6.031656 6.885461 22 C 6.078540 9.876470 11.580334 6.912610 7.784726 23 C 6.764179 10.152192 11.168678 6.719532 7.841870 24 C 6.290060 9.254146 9.882937 5.570069 7.003345 25 C 4.972819 7.937934 8.959629 4.439308 5.994612 26 C 5.247967 2.379054 3.625400 2.349963 2.985552 27 C 6.423166 3.629744 2.350005 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594090 29 C 7.836419 3.621489 2.352051 4.934758 5.084928 30 C 6.908815 2.348020 3.611057 4.787692 4.681835 31 C 5.576035 1.357955 4.070969 3.677107 3.674016 32 H 7.901681 6.963030 6.645785 4.664766 3.118336 33 H 6.786319 3.493535 4.684646 4.141970 2.136721 34 H 4.132465 4.777556 5.740701 0.974867 3.120190 35 H 2.848922 2.256496 6.239988 3.357746 4.123699 36 H 2.454828 7.190465 10.613790 6.028241 6.752951 37 H 4.430260 8.650615 11.314313 6.529604 7.126760 38 H 6.783470 10.735759 12.618213 7.931703 8.624084 39 H 7.116258 9.705298 9.731720 5.765564 7.346532 40 H 4.906162 7.326058 7.970641 3.600723 5.523457 41 H 6.566394 4.516082 2.597018 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048140 43 H 7.343862 2.557696 4.511990 5.757627 5.425997 44 H 4.149693 2.310351 6.075682 3.361124 2.076646 45 H 3.449121 3.824342 6.738941 2.745949 2.037314 46 H 4.226700 4.648139 5.551289 2.575482 5.108331 47 H 3.521454 4.388566 6.639268 3.918504 5.933089 48 H 4.641973 3.486615 4.936552 3.313429 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326979 6.298615 0.000000 9 N 8.963148 10.974513 7.620739 0.000000 10 C 1.321011 1.357889 5.593094 9.656067 0.000000 11 C 2.205725 1.317772 5.567880 11.123963 2.082089 12 C 2.418198 3.591934 3.337669 9.959347 3.454960 13 C 3.272084 4.321681 2.944297 9.953051 4.222928 14 C 4.572492 5.829140 2.471453 10.029043 5.663971 15 C 5.680092 6.807340 3.164419 10.338893 6.673862 16 C 4.635976 6.352356 1.302427 8.882452 5.892651 17 C 5.885156 7.936157 2.304427 7.762341 7.204332 18 C 5.085408 7.221911 1.375641 6.859405 6.375952 19 C 8.026607 10.107875 6.475113 1.162596 8.811072 20 C 5.437217 7.668835 2.454150 5.392643 6.629214 21 C 6.312512 8.577389 3.722810 4.832255 7.467263 22 C 7.026030 9.267913 4.866387 3.509041 8.056454 23 C 6.971808 9.135916 5.077330 2.592677 7.886952 24 C 6.182829 8.281260 4.238316 3.513036 7.089406 25 C 5.365942 7.508545 2.857686 4.836246 6.420368 26 C 4.015843 4.260444 4.406302 11.285830 4.595146 27 C 4.356948 4.244916 5.177547 11.452782 4.643343 28 C 5.440932 4.805860 6.533421 12.766777 5.489573 29 C 6.146257 5.339316 7.199648 13.853676 6.209650 30 C 5.909990 5.347457 6.670613 13.724924 6.173078 31 C 4.915330 4.834075 5.335646 12.505323 5.420480 32 H 2.098683 2.148337 6.197725 9.299703 1.081124 33 H 3.233185 2.146560 6.075399 12.087169 3.142762 34 H 3.102311 4.806886 1.935240 8.104420 4.176499 35 H 5.074359 6.119506 3.319103 10.931138 6.122872 36 H 6.745032 8.830013 3.347059 7.718435 8.053749 37 H 6.668322 8.912158 4.061905 5.638753 7.862892 38 H 7.843291 10.074583 5.828182 3.484072 8.845149 39 H 6.469895 8.421456 4.882189 3.491918 7.237479 40 H 4.998461 7.006873 2.506869 5.654740 6.018233 41 H 4.117824 4.243302 4.925831 10.643934 4.387663 42 H 7.088857 6.053105 8.276867 14.854369 7.027427 43 H 6.715134 6.067661 7.428275 14.636046 6.969993 44 H 3.253487 3.987828 4.073512 10.907036 4.125938 45 H 2.493579 4.192353 2.731738 9.149933 3.735659 46 H 5.545341 6.777773 2.969552 9.597047 6.505718 47 H 6.583908 7.818523 3.478095 10.542591 7.646847 48 H 6.031345 6.808138 4.165809 11.286737 6.877431 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304521 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550968 1.532847 0.000000 16 C 5.398734 2.952740 2.506776 1.501489 2.481850 17 C 7.141618 4.730465 4.785797 3.914220 4.695515 18 C 6.566774 4.325519 4.233941 3.664351 4.352311 19 C 10.168167 8.881874 8.869407 8.898387 9.239755 20 C 7.240383 5.290617 5.234933 4.919601 5.472084 21 C 8.214157 6.311593 6.468816 6.131881 6.771925 22 C 9.070759 7.388690 7.531648 7.326849 7.879912 23 C 9.062021 7.593111 7.570554 7.521997 7.913446 24 C 8.184684 6.767033 6.547793 6.575122 6.839278 25 C 7.230964 5.576229 5.297610 5.214803 5.531600 26 C 3.193878 2.500454 1.520115 2.535434 3.005741 27 C 3.505215 3.549001 2.527359 3.634970 3.696365 28 C 4.156255 4.682095 3.803579 4.789686 4.712245 29 C 4.521212 5.038490 4.344063 5.138023 5.153403 30 C 4.278122 4.361751 3.843316 4.427356 4.680957 31 C 3.628868 3.091629 2.556940 3.118300 3.634093 32 H 3.125424 4.440463 5.149236 6.560741 7.512449 33 H 1.080964 2.858892 3.495458 4.821548 5.815217 34 H 4.214395 2.624508 1.921544 2.517782 3.106531 35 H 4.912314 2.756882 2.171564 1.093883 2.160377 36 H 8.065655 5.686046 5.845257 4.953062 5.700522 37 H 8.463641 6.450735 6.754074 6.297729 7.059302 38 H 9.904826 8.243321 8.491577 8.262071 8.867544 39 H 8.432152 7.239375 6.898442 7.053107 7.174371 40 H 6.692732 5.108556 4.589655 4.584205 4.740982 41 H 3.752535 3.784669 2.716769 3.877910 3.845858 42 H 5.346538 6.082805 5.428270 6.192983 6.127208 43 H 4.971375 5.045134 4.692805 5.099408 5.394167 44 H 2.759304 1.091473 2.191802 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931440 4.199320 2.760640 2.162450 1.092021 47 H 6.775714 4.719232 3.508389 2.175933 1.093366 48 H 5.771087 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529576 4.940510 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724701 10.231712 6.719553 27 C 4.874147 7.224938 6.535441 10.465387 7.335700 28 C 6.135545 8.525112 7.894905 11.801513 8.721252 29 C 6.577768 8.975228 8.533342 12.848349 9.512102 30 C 5.862269 8.192170 7.935026 12.667366 9.052102 31 C 4.509424 6.819350 6.573064 11.425796 7.716599 32 H 6.665940 7.782178 6.864786 8.550783 6.898080 33 H 5.689770 7.585129 7.137690 11.103405 7.959956 34 H 2.467151 4.186729 3.162300 7.043106 3.747518 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938616 37 H 4.823092 2.750181 2.726419 4.587036 2.160781 38 H 6.864262 5.083168 4.650566 2.668670 3.409652 39 H 6.173614 5.880665 4.631054 2.672180 3.408917 40 H 3.759027 4.020633 2.676386 4.598846 2.149727 41 H 4.895935 7.126894 6.261139 9.699892 6.873235 42 H 7.646578 10.047235 9.614124 13.865786 10.585783 43 H 6.504000 8.748087 8.633399 13.560298 9.826057 44 H 3.391640 5.112439 4.976439 9.814993 6.079740 45 H 2.538715 3.853195 3.471813 8.057077 4.408169 46 H 2.756637 4.808622 4.181854 8.534969 5.065018 47 H 2.706450 4.536229 4.425373 9.435351 5.600386 48 H 3.435117 5.728706 5.403586 10.204563 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977725 9.013780 8.973986 7.876656 6.673365 27 C 8.649396 9.548729 9.308952 8.101330 7.027943 28 C 10.035801 10.934085 10.670808 9.443622 8.396112 29 C 10.790299 11.789637 11.654242 10.481788 9.351279 30 C 10.267178 11.368819 11.396601 10.316572 9.094495 31 C 8.909074 10.036488 10.125023 9.094804 7.838772 32 H 7.637341 8.050320 7.774286 7.037842 6.570289 33 H 8.969172 9.909018 9.949150 9.046395 8.012596 34 H 5.062130 5.946277 5.793352 4.686002 3.506294 35 H 6.794986 8.062290 8.387261 7.527016 6.153219 36 H 2.940856 4.260742 5.276838 5.282681 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203462 8.986671 8.614951 7.356419 6.386355 42 H 11.869502 12.856713 12.692661 11.500965 10.393473 43 H 10.994630 12.149110 12.260670 11.226602 9.971199 44 H 7.023137 8.176445 8.499236 7.738048 6.511344 45 H 5.323867 6.427803 6.746700 6.049103 4.863896 46 H 6.429778 7.408217 7.271827 6.102358 4.875154 47 H 6.816348 7.963492 8.094876 7.108448 5.797722 48 H 7.826364 8.919514 8.902289 7.776710 6.499644 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571800 5.487117 6.306104 7.116212 7.182348 33 H 2.989781 3.377409 3.751566 3.807779 3.456929 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272937 8.300265 9.595784 10.015755 9.188117 37 H 8.272613 9.085480 10.457587 11.096823 10.448992 38 H 9.988001 10.565837 11.951542 12.777781 12.312755 39 H 8.109179 8.148856 9.437213 10.568886 10.545646 40 H 5.865046 6.108175 7.455276 8.457967 8.289947 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937416 4.861371 4.910289 3.989769 45 H 3.451607 4.469097 5.685101 6.099217 5.399133 46 H 3.329087 3.690555 4.798812 5.504719 5.269196 47 H 4.014897 4.757384 5.694863 6.019749 5.451106 48 H 2.667905 3.212602 3.980625 4.301512 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463279 0.000000 33 H 3.023083 4.157388 0.000000 34 H 4.431250 4.799200 4.800008 0.000000 35 H 2.815201 7.094629 4.787542 3.516007 0.000000 36 H 7.817531 8.578193 8.520033 5.223927 5.213512 37 H 9.068576 8.101732 9.159185 5.588514 6.807671 38 H 10.966559 8.792792 10.751103 6.967041 8.935992 39 H 9.400904 7.095898 9.311237 4.981606 8.066603 40 H 7.091138 6.243812 7.425383 2.739067 5.604186 41 H 3.370405 5.085710 3.914730 3.164294 4.529155 42 H 3.392303 7.889442 4.569937 6.930131 6.067626 43 H 2.136291 7.998905 4.033299 6.554386 4.565213 44 H 2.766997 5.160435 2.733248 3.624049 2.602078 45 H 4.082610 4.580856 3.813145 2.537046 3.036792 46 H 4.264396 7.233983 6.100531 2.668727 3.062568 47 H 4.444753 8.478930 6.765420 3.927172 2.525940 48 H 3.092322 7.761382 5.618401 3.761694 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296690 4.959805 4.299663 0.000000 40 H 4.747267 4.296781 4.960289 2.483225 0.000000 41 H 8.202117 8.751325 10.024769 7.301912 5.424910 42 H 11.084177 12.181398 13.848966 11.546669 9.480962 43 H 9.694807 11.092278 13.061756 11.508272 9.207603 44 H 6.002002 7.021929 8.977995 8.264033 6.083223 45 H 4.754682 5.406593 7.239345 6.639381 4.575145 46 H 5.824365 6.875287 8.441198 6.322164 3.977033 47 H 5.435226 7.019116 8.906706 7.513747 5.112050 48 H 6.733171 8.117072 9.917767 8.033322 5.644229 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905084 4.471727 0.000000 45 H 4.544799 7.154029 6.047051 1.775758 0.000000 46 H 3.528897 6.471446 6.104491 4.764006 4.385181 47 H 4.924780 6.946336 6.032742 4.946491 4.832026 48 H 3.566278 5.209165 4.607176 4.432588 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704888798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161271828 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000008 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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 -0.000001158 -0.000000860 2 9 -0.000000053 -0.000000516 -0.000000403 3 9 0.000001044 0.000001077 0.000000619 4 8 0.000000361 0.000000396 -0.000000045 5 7 -0.000000761 0.000000233 0.000000406 6 7 -0.000000869 0.000000476 0.000000615 7 7 -0.000000907 0.000000800 0.000000965 8 7 0.000000179 -0.000000429 -0.000000244 9 7 -0.000000352 0.000000573 0.000000537 10 6 -0.000000960 0.000000880 0.000000872 11 6 -0.000000753 0.000000496 0.000000571 12 6 -0.000000479 -0.000000104 0.000000044 13 6 0.000000083 -0.000000089 -0.000000053 14 6 0.000000413 -0.000000448 -0.000000519 15 6 0.000000919 -0.000000330 -0.000000540 16 6 0.000000098 -0.000000563 -0.000000517 17 6 -0.000000281 -0.000000981 -0.000000740 18 6 -0.000000176 -0.000000506 -0.000000455 19 6 -0.000000379 0.000000406 0.000000294 20 6 -0.000000181 -0.000000318 -0.000000190 21 6 -0.000000498 -0.000000514 -0.000000218 22 6 -0.000000492 -0.000000301 -0.000000105 23 6 -0.000000280 0.000000143 0.000000212 24 6 0.000000117 0.000000290 0.000000360 25 6 0.000000110 0.000000095 0.000000027 26 6 0.000000310 0.000000148 0.000000073 27 6 0.000000694 0.000000505 0.000000224 28 6 0.000000750 0.000000721 0.000000310 29 6 0.000000699 0.000000417 0.000000200 30 6 0.000000442 0.000000014 -0.000000147 31 6 0.000000218 -0.000000078 -0.000000250 32 1 -0.000001133 0.000001075 0.000001160 33 1 -0.000000692 0.000000351 0.000000484 34 1 0.000000150 0.000000085 0.000000338 35 1 0.000000183 -0.000000654 -0.000000633 36 1 -0.000000425 -0.000001219 -0.000000928 37 1 -0.000000744 -0.000000830 -0.000000478 38 1 -0.000000832 -0.000000406 -0.000000157 39 1 0.000000301 0.000000639 0.000000424 40 1 0.000000393 0.000000224 0.000000058 41 1 0.000000707 0.000000726 0.000000450 42 1 0.000000826 0.000000538 0.000000263 43 1 0.000000354 -0.000000211 -0.000000219 44 1 -0.000000633 -0.000000350 -0.000000125 45 1 -0.000000672 -0.000000278 -0.000000010 46 1 0.000001124 -0.000000122 -0.000000353 47 1 0.000001107 -0.000000649 -0.000000806 48 1 0.000001127 -0.000000258 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000029 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 29 30 34 35 DE= -1.23D-11 DEPred=-5.98D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 4.11D-05 DXMaxT set to 8.88D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00129 0.00290 0.00348 0.00431 0.00579 Eigenvalues --- 0.00852 0.00950 0.01101 0.01439 0.01543 Eigenvalues --- 0.01806 0.01890 0.02002 0.02031 0.02114 Eigenvalues --- 0.02126 0.02153 0.02161 0.02181 0.02187 Eigenvalues --- 0.02208 0.02215 0.02233 0.02250 0.02274 Eigenvalues --- 0.02298 0.02319 0.02348 0.02376 0.02409 Eigenvalues --- 0.02500 0.02623 0.03310 0.03627 0.04585 Eigenvalues --- 0.04790 0.04859 0.05209 0.05480 0.05589 Eigenvalues --- 0.05694 0.05719 0.05965 0.07041 0.07249 Eigenvalues --- 0.07375 0.07894 0.08993 0.09147 0.12481 Eigenvalues --- 0.14424 0.15555 0.15838 0.15894 0.15968 Eigenvalues --- 0.15993 0.15997 0.16006 0.16011 0.16016 Eigenvalues --- 0.16075 0.16093 0.16378 0.17385 0.18530 Eigenvalues --- 0.19314 0.20021 0.20348 0.21422 0.22043 Eigenvalues --- 0.22468 0.22984 0.23058 0.23221 0.23736 Eigenvalues --- 0.23885 0.24268 0.24452 0.24952 0.25010 Eigenvalues --- 0.25036 0.25293 0.25785 0.26546 0.26680 Eigenvalues --- 0.28030 0.29520 0.29825 0.29990 0.31974 Eigenvalues --- 0.32836 0.34297 0.35629 0.36938 0.37562 Eigenvalues --- 0.39209 0.39283 0.40712 0.41425 0.42591 Eigenvalues --- 0.43608 0.45073 0.45520 0.46061 0.46304 Eigenvalues --- 0.46865 0.47093 0.47351 0.47828 0.48412 Eigenvalues --- 0.48655 0.48878 0.49288 0.49678 0.49941 Eigenvalues --- 0.50568 0.50663 0.51565 0.52156 0.52513 Eigenvalues --- 0.54445 0.54845 0.57551 0.59478 0.60249 Eigenvalues --- 0.61656 0.62233 0.62725 0.63703 0.64807 Eigenvalues --- 0.65753 0.66824 0.67783 0.73631 0.78291 Eigenvalues --- 0.94686 1.08305 1.44841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.08644154D-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= 1.28741631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 -0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 -0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 -0.00000 0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58724 0.00000 0.00000 -0.00000 -0.00000 -1.58724 D15 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 D16 0.50357 0.00000 0.00000 -0.00000 -0.00000 0.50357 D17 1.42501 -0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 0.00000 0.00000 -0.00000 -0.00000 -0.71510 D19 -2.76737 -0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88131 0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00776 0.00000 0.00000 0.00000 0.00000 3.00777 D32 -1.16144 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 -0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15167 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 0.00000 0.00000 0.00000 0.00000 2.33916 D64 -0.80060 0.00000 0.00000 0.00000 0.00000 -0.80060 D65 -1.81222 0.00000 0.00000 0.00000 0.00000 -1.81222 D66 1.33120 0.00000 0.00000 0.00000 0.00000 1.33120 D67 0.27659 0.00000 0.00000 0.00000 0.00000 0.27659 D68 -2.86317 0.00000 0.00000 0.00000 0.00000 -2.86317 D69 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84878 0.00000 0.00000 0.00001 0.00001 2.84878 D74 -0.29227 0.00000 0.00000 0.00001 0.00001 -0.29226 D75 -0.30746 0.00000 0.00000 0.00001 0.00001 -0.30745 D76 2.83468 0.00000 0.00000 0.00001 0.00001 2.83469 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12743 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.009284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998057 7.959863 6.679550 2 9 0 -2.064866 10.775467 2.823054 3 9 0 2.419949 9.554916 0.018260 4 8 0 1.044854 8.400299 4.454234 5 7 0 1.092564 11.115113 5.123303 6 7 0 2.056466 10.808942 6.015559 7 7 0 2.800396 12.353830 4.535344 8 7 0 -0.522653 7.364124 6.467373 9 7 0 3.819499 4.317040 11.938811 10 6 0 3.054244 11.580013 5.621913 11 6 0 1.557301 12.026498 4.245357 12 6 0 -0.153843 10.397629 5.125034 13 6 0 -0.095300 9.165686 4.178131 14 6 0 -1.388808 8.304640 4.352358 15 6 0 -1.360947 7.081317 3.429144 16 6 0 -1.512524 7.859440 5.780979 17 6 0 -2.201512 7.289059 8.044136 18 6 0 -0.883916 7.042020 7.755055 19 6 0 3.024892 4.784676 11.230612 20 6 0 0.118503 6.472685 8.662164 21 6 0 -0.083100 6.450239 10.049401 22 6 0 0.864715 5.895761 10.894657 23 6 0 2.044316 5.357273 10.361277 24 6 0 2.261041 5.385470 8.977209 25 6 0 1.304647 5.938982 8.139588 26 6 0 0.032413 9.655124 2.744642 27 6 0 1.175278 9.360377 2.002062 28 6 0 1.310886 9.852729 0.711456 29 6 0 0.338010 10.644862 0.116707 30 6 0 -0.807302 10.946601 0.847594 31 6 0 -0.939698 10.451106 2.135428 32 1 0 4.000610 11.588776 6.144545 33 1 0 0.960602 12.413027 3.431091 34 1 0 0.909678 8.007571 5.336198 35 1 0 -2.252717 8.928881 4.106258 36 1 0 -2.738889 7.090514 8.960612 37 1 0 -0.979785 6.890227 10.475557 38 1 0 0.707527 5.883410 11.968450 39 1 0 3.177449 4.971038 8.569308 40 1 0 1.464471 5.958291 7.066829 41 1 0 1.957816 8.757770 2.446325 42 1 0 0.481255 11.014236 -0.893019 43 1 0 -1.600143 11.560980 0.433743 44 1 0 -0.963095 11.069055 4.832440 45 1 0 -0.321212 10.070215 6.152903 46 1 0 -0.468331 6.485589 3.631272 47 1 0 -2.245127 6.457317 3.585026 48 1 0 -1.336915 7.394333 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865288 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635854 4.239402 4.785592 0.000000 5 N 5.395432 3.921207 5.500693 2.796452 0.000000 6 N 5.840064 5.213308 6.137776 3.043461 1.348691 7 N 7.584631 5.393880 5.327542 4.326536 2.190161 8 N 2.554907 5.224628 7.419536 2.753808 4.299461 9 N 9.349281 12.626719 13.095557 8.966077 10.005054 10 C 7.131230 5.889499 5.992017 3.938490 2.076760 11 C 6.573743 4.087556 4.972045 3.668181 1.348107 12 C 4.055709 3.015606 5.780460 2.424082 1.438165 13 C 4.017102 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743943 3.809146 5.661095 2.928891 5.016114 16 C 1.739058 4.190181 7.179687 2.931375 4.221188 17 C 1.716554 6.279602 9.534500 4.965998 5.832743 18 C 2.543372 6.297451 8.779986 4.057153 5.236666 19 C 8.189621 11.510093 12.199917 7.931745 9.005973 20 C 3.981884 7.574710 9.461177 4.720221 5.918147 21 C 4.704449 8.651883 10.794817 6.031659 6.885469 22 C 6.078540 9.876474 11.580335 6.912611 7.784733 23 C 6.764179 10.152192 11.168675 6.719530 7.841870 24 C 6.290060 9.254143 9.882930 5.570063 7.003338 25 C 4.972819 7.937930 8.959623 4.439302 5.994605 26 C 5.247967 2.379054 3.625400 2.349963 2.985551 27 C 6.423166 3.629744 2.350005 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594090 29 C 7.836419 3.621489 2.352051 4.934758 5.084928 30 C 6.908815 2.348020 3.611057 4.787692 4.681835 31 C 5.576036 1.357955 4.070969 3.677108 3.674016 32 H 7.901682 6.963029 6.645784 4.664765 3.118336 33 H 6.786320 3.493532 4.684646 4.141969 2.136721 34 H 4.132464 4.777556 5.740701 0.974868 3.120190 35 H 2.848922 2.256497 6.239988 3.357746 4.123699 36 H 2.454828 7.190465 10.613790 6.028240 6.752952 37 H 4.430261 8.650624 11.314319 6.529610 7.126775 38 H 6.783471 10.735765 12.618216 7.931706 8.624095 39 H 7.116258 9.705292 9.731709 5.765555 7.346520 40 H 4.906163 7.326051 7.970631 3.600712 5.523442 41 H 6.566394 4.516082 2.597019 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048141 43 H 7.343862 2.557696 4.511990 5.757627 5.425997 44 H 4.149694 2.310351 6.075683 3.361124 2.076646 45 H 3.449122 3.824343 6.738942 2.745948 2.037315 46 H 4.226700 4.648139 5.551287 2.575483 5.108331 47 H 3.521453 4.388567 6.639267 3.918504 5.933089 48 H 4.641972 3.486615 4.936552 3.313431 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326981 6.298615 0.000000 9 N 8.963146 10.974511 7.620738 0.000000 10 C 1.321011 1.357889 5.593095 9.656065 0.000000 11 C 2.205725 1.317773 5.567880 11.123961 2.082089 12 C 2.418198 3.591934 3.337670 9.959345 3.454960 13 C 3.272084 4.321680 2.944297 9.953049 4.222927 14 C 4.572492 5.829139 2.471453 10.029042 5.663970 15 C 5.680092 6.807338 3.164419 10.338892 6.673861 16 C 4.635977 6.352356 1.302427 8.882452 5.892651 17 C 5.885158 7.936158 2.304427 7.762342 7.204334 18 C 5.085410 7.221912 1.375641 6.859405 6.375953 19 C 8.026606 10.107873 6.475112 1.162596 8.811071 20 C 5.437218 7.668837 2.454150 5.392643 6.629216 21 C 6.312521 8.577399 3.722811 4.832254 7.467273 22 C 7.026038 9.267922 4.866387 3.509040 8.056463 23 C 6.971808 9.135916 5.077330 2.592676 7.886952 24 C 6.182821 8.281251 4.238314 3.513035 7.089397 25 C 5.365934 7.508536 2.857684 4.836246 6.420359 26 C 4.015842 4.260441 4.406302 11.285827 4.595145 27 C 4.356948 4.244913 5.177547 11.452778 4.643342 28 C 5.440932 4.805857 6.533421 12.766773 5.489572 29 C 6.146257 5.339314 7.199648 13.853672 6.209648 30 C 5.909990 5.347455 6.670613 13.724921 6.173077 31 C 4.915330 4.834073 5.335647 12.505320 5.420478 32 H 2.098683 2.148337 6.197726 9.299702 1.081124 33 H 3.233184 2.146560 6.075399 12.087167 3.142762 34 H 3.102312 4.806886 1.935239 8.104417 4.176499 35 H 5.074359 6.119505 3.319103 10.931137 6.122871 36 H 6.745033 8.830015 3.347059 7.718437 8.053751 37 H 6.668338 8.912175 4.061908 5.638752 7.862910 38 H 7.843304 10.074597 5.828183 3.484072 8.845163 39 H 6.469881 8.421440 4.882187 3.491918 7.237463 40 H 4.998444 7.006856 2.506866 5.654739 6.018216 41 H 4.117824 4.243299 4.925830 10.643930 4.387661 42 H 7.088857 6.053103 8.276866 14.854365 7.027426 43 H 6.715134 6.067659 7.428275 14.636043 6.969992 44 H 3.253487 3.987829 4.073512 10.907035 4.125938 45 H 2.493579 4.192354 2.731739 9.149932 3.735659 46 H 5.545342 6.777771 2.969552 9.597046 6.505717 47 H 6.583908 7.818521 3.478094 10.542590 7.646847 48 H 6.031346 6.808136 4.165809 11.286736 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915491 2.550968 1.532847 0.000000 16 C 5.398734 2.952741 2.506776 1.501489 2.481850 17 C 7.141619 4.730466 4.785797 3.914220 4.695515 18 C 6.566775 4.325520 4.233941 3.664351 4.352311 19 C 10.168166 8.881873 8.869405 8.898386 9.239754 20 C 7.240383 5.290618 5.234933 4.919601 5.472084 21 C 8.214165 6.311599 6.468820 6.131883 6.771925 22 C 9.070766 7.388695 7.531651 7.326850 7.879911 23 C 9.062021 7.593110 7.570553 7.521996 7.913445 24 C 8.184677 6.767027 6.547789 6.575120 6.839278 25 C 7.230956 5.576222 5.297605 5.214801 5.531600 26 C 3.193876 2.500455 1.520115 2.535434 3.005741 27 C 3.505213 3.549001 2.527360 3.634970 3.696365 28 C 4.156254 4.682095 3.803579 4.789686 4.712244 29 C 4.521211 5.038491 4.344063 5.138023 5.153401 30 C 4.278121 4.361752 3.843316 4.427356 4.680956 31 C 3.628866 3.091629 2.556941 3.118300 3.634093 32 H 3.125424 4.440463 5.149235 6.560740 7.512449 33 H 1.080964 2.858892 3.495457 4.821546 5.815215 34 H 4.214395 2.624508 1.921544 2.517782 3.106531 35 H 4.912312 2.756881 2.171564 1.093883 2.160377 36 H 8.065656 5.686046 5.845257 4.953062 5.700521 37 H 8.463656 6.450747 6.754081 6.297733 7.059302 38 H 9.904838 8.243329 8.491581 8.262072 8.867543 39 H 8.432138 7.239366 6.898435 7.053104 7.174371 40 H 6.692716 5.108544 4.589646 4.584202 4.740983 41 H 3.752534 3.784670 2.716769 3.877910 3.845857 42 H 5.346538 6.082806 5.428270 6.192982 6.127206 43 H 4.971374 5.045135 4.692805 5.099407 5.394166 44 H 2.759304 1.091473 2.191803 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738427 4.175335 46 H 5.931439 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175933 1.093366 48 H 5.771085 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035190 2.501107 3.718732 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529575 4.940512 3.758800 2.454027 2.423172 25 C 4.145798 3.758319 2.480799 3.721034 1.401735 26 C 3.851059 6.218788 5.724701 10.231710 6.719553 27 C 4.874146 7.224937 6.535440 10.465383 7.335699 28 C 6.135544 8.525112 7.894904 11.801509 8.721251 29 C 6.577768 8.975228 8.533342 12.848346 9.512101 30 C 5.862269 8.192171 7.935026 12.667364 9.052102 31 C 4.509424 6.819351 6.573065 11.425794 7.716599 32 H 6.665941 7.782180 6.864788 8.550782 6.898082 33 H 5.689770 7.585130 7.137690 11.103403 7.959957 34 H 2.467151 4.186728 3.162299 7.043103 3.747517 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609914 2.938617 37 H 4.823095 2.750180 2.726420 4.587035 2.160781 38 H 6.864263 5.083168 4.650566 2.668670 3.409652 39 H 6.173612 5.880667 4.631053 2.672180 3.408917 40 H 3.759025 4.020634 2.676386 4.598846 2.149727 41 H 4.895935 7.126893 6.261138 9.699888 6.873233 42 H 7.646578 10.047235 9.614124 13.865783 10.585783 43 H 6.504000 8.748088 8.633399 13.560296 9.826057 44 H 3.391640 5.112439 4.976440 9.814992 6.079741 45 H 2.538716 3.853196 3.471814 8.057076 4.408170 46 H 2.756637 4.808622 4.181855 8.534968 5.065018 47 H 2.706450 4.536228 4.425372 9.435350 5.600385 48 H 3.435117 5.728706 5.403586 10.204562 6.512125 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977728 9.013782 8.973985 7.876650 6.673360 27 C 8.649398 9.548730 9.308949 8.101324 7.027937 28 C 10.035804 10.934086 10.670805 9.443616 8.396106 29 C 10.790302 11.789639 11.654239 10.481782 9.351273 30 C 10.267181 11.368821 11.396600 10.316567 9.094491 31 C 8.909078 10.036491 10.125022 9.094799 7.838768 32 H 7.637352 8.050330 7.774287 7.037833 6.570280 33 H 8.969180 9.909024 9.949150 9.046388 8.012588 34 H 5.062132 5.946279 5.793350 4.685997 3.506288 35 H 6.794988 8.062292 8.387260 7.527014 6.153217 36 H 2.940855 4.260742 5.276840 5.282684 4.283723 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203464 8.986672 8.614948 7.356413 6.386348 42 H 11.869505 12.856715 12.692658 11.500959 10.393468 43 H 10.994634 12.149113 12.260669 11.226597 9.971194 44 H 7.023143 8.176450 8.499236 7.738043 6.511338 45 H 5.323874 6.427808 6.746700 6.049098 4.863890 46 H 6.429777 7.408216 7.271827 6.102358 4.875156 47 H 6.816345 7.963490 8.094875 7.108449 5.797724 48 H 7.826364 8.919513 8.902288 7.776710 6.499645 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571799 5.487115 6.306103 7.116210 7.182346 33 H 2.989779 3.377408 3.751565 3.807778 3.456927 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272937 8.300264 9.595784 10.015755 9.188117 37 H 8.272621 9.085486 10.457593 11.096831 10.449000 38 H 9.988005 10.565840 11.951546 12.777785 12.312760 39 H 8.109170 8.148847 9.437203 10.568877 10.545637 40 H 5.865037 6.108165 7.455266 8.457958 8.289938 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937417 4.861372 4.910290 3.989770 45 H 3.451607 4.469097 5.685102 6.099217 5.399133 46 H 3.329086 3.690553 4.798810 5.504717 5.269194 47 H 4.014898 4.757384 5.694862 6.019748 5.451106 48 H 2.667906 3.212602 3.980624 4.301510 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463278 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431250 4.799199 4.800007 0.000000 35 H 2.815201 7.094628 4.787540 3.516007 0.000000 36 H 7.817531 8.578195 8.520034 5.223926 5.213512 37 H 9.068584 8.101750 9.159199 5.588519 6.807675 38 H 10.966564 8.792807 10.751114 6.967044 8.935995 39 H 9.400897 7.095881 9.311224 4.981598 8.066600 40 H 7.091130 6.243794 7.425368 2.739056 5.604183 41 H 3.370405 5.085709 3.914729 3.164294 4.529155 42 H 3.392303 7.889440 4.569937 6.930132 6.067626 43 H 2.136291 7.998904 4.033298 6.554386 4.565213 44 H 2.766998 5.160436 2.733249 3.624049 2.602077 45 H 4.082610 4.580856 3.813145 2.537045 3.036792 46 H 4.264395 7.233982 6.100529 2.668728 3.062568 47 H 4.444753 8.478929 6.765418 3.927172 2.525940 48 H 3.092322 7.761382 5.618398 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330155 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296693 4.959805 4.299663 0.000000 40 H 4.747270 4.296781 4.960289 2.483225 0.000000 41 H 8.202116 8.751331 10.024771 7.301902 5.424899 42 H 11.084176 12.181405 13.848970 11.546659 9.480953 43 H 9.694808 11.092286 13.061761 11.508264 9.207595 44 H 6.002002 7.021941 8.978003 8.264024 6.083212 45 H 4.754683 5.406606 7.239353 6.639371 4.575133 46 H 5.824365 6.875286 8.441196 6.322165 3.977036 47 H 5.435225 7.019112 8.906702 7.513749 5.112054 48 H 6.733171 8.117073 9.917767 8.033322 5.644229 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423494 5.905086 4.471728 0.000000 45 H 4.544799 7.154030 6.047051 1.775758 0.000000 46 H 3.528895 6.471443 6.104489 4.764006 4.385181 47 H 4.924780 6.946334 6.032741 4.946491 4.832026 48 H 3.566279 5.209163 4.607174 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2706361977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162744917 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001093 -0.000000852 2 9 -0.000000071 -0.000000534 -0.000000416 3 9 0.000001065 0.000001073 0.000000605 4 8 0.000000273 0.000000314 0.000000145 5 7 -0.000000748 0.000000219 0.000000393 6 7 -0.000000810 0.000000503 0.000000646 7 7 -0.000000969 0.000000873 0.000000932 8 7 0.000000089 -0.000000300 -0.000000320 9 7 -0.000000356 0.000000565 0.000000544 10 6 -0.000001033 0.000000779 0.000000928 11 6 -0.000000734 0.000000471 0.000000592 12 6 -0.000000449 -0.000000026 0.000000064 13 6 0.000000137 -0.000000063 -0.000000065 14 6 0.000000314 -0.000000396 -0.000000475 15 6 0.000000955 -0.000000354 -0.000000568 16 6 0.000000149 -0.000000636 -0.000000521 17 6 -0.000000280 -0.000001005 -0.000000749 18 6 -0.000000136 -0.000000570 -0.000000412 19 6 -0.000000162 0.000000284 0.000000475 20 6 -0.000000201 -0.000000310 -0.000000180 21 6 -0.000000535 -0.000000481 -0.000000305 22 6 -0.000000670 -0.000000215 -0.000000058 23 6 -0.000000289 0.000000152 0.000000183 24 6 0.000000090 0.000000307 0.000000135 25 6 0.000000099 0.000000085 0.000000028 26 6 0.000000311 0.000000107 0.000000028 27 6 0.000000620 0.000000521 0.000000289 28 6 0.000000763 0.000000708 0.000000333 29 6 0.000000699 0.000000421 0.000000158 30 6 0.000000390 0.000000026 -0.000000075 31 6 0.000000300 -0.000000126 -0.000000216 32 1 -0.000001102 0.000001076 0.000001176 33 1 -0.000000700 0.000000366 0.000000450 34 1 0.000000187 0.000000170 0.000000115 35 1 0.000000259 -0.000000720 -0.000000603 36 1 -0.000000415 -0.000001235 -0.000000906 37 1 -0.000000752 -0.000000788 -0.000000466 38 1 -0.000000811 -0.000000399 -0.000000093 39 1 0.000000339 0.000000604 0.000000432 40 1 0.000000385 0.000000211 0.000000063 41 1 0.000000689 0.000000748 0.000000425 42 1 0.000000850 0.000000549 0.000000255 43 1 0.000000348 -0.000000209 -0.000000240 44 1 -0.000000632 -0.000000362 -0.000000148 45 1 -0.000000641 -0.000000273 -0.000000046 46 1 0.000001097 -0.000000108 -0.000000368 47 1 0.000001116 -0.000000643 -0.000000822 48 1 0.000001126 -0.000000285 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000555 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 0.000000025 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 36 DE= 3.82D-11 DEPred=-1.01D-12 R=-3.78D+01 Trust test=-3.78D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00164 0.00333 0.00380 0.00433 0.00675 Eigenvalues --- 0.00900 0.00956 0.01182 0.01364 0.01586 Eigenvalues --- 0.01764 0.01818 0.01892 0.02024 0.02089 Eigenvalues --- 0.02132 0.02152 0.02162 0.02176 0.02187 Eigenvalues --- 0.02207 0.02213 0.02235 0.02246 0.02274 Eigenvalues --- 0.02283 0.02303 0.02343 0.02377 0.02405 Eigenvalues --- 0.02498 0.02670 0.03134 0.03485 0.04593 Eigenvalues --- 0.04801 0.05142 0.05345 0.05507 0.05585 Eigenvalues --- 0.05719 0.05786 0.06030 0.07134 0.07281 Eigenvalues --- 0.07868 0.08184 0.09081 0.09100 0.12452 Eigenvalues --- 0.15124 0.15433 0.15783 0.15837 0.15953 Eigenvalues --- 0.15992 0.15998 0.16003 0.16006 0.16018 Eigenvalues --- 0.16074 0.16089 0.16272 0.17307 0.18530 Eigenvalues --- 0.19664 0.19831 0.20768 0.21947 0.22063 Eigenvalues --- 0.22545 0.22685 0.23018 0.23069 0.23750 Eigenvalues --- 0.23810 0.24208 0.24405 0.24976 0.25033 Eigenvalues --- 0.25067 0.25307 0.25774 0.26636 0.26696 Eigenvalues --- 0.28085 0.29186 0.29847 0.30427 0.31841 Eigenvalues --- 0.33018 0.34181 0.35627 0.36760 0.37352 Eigenvalues --- 0.38604 0.39904 0.40829 0.41609 0.42614 Eigenvalues --- 0.43619 0.44431 0.45236 0.45705 0.46244 Eigenvalues --- 0.46425 0.47083 0.47290 0.47488 0.48298 Eigenvalues --- 0.48492 0.49014 0.49438 0.49640 0.49900 Eigenvalues --- 0.50462 0.50699 0.51604 0.52198 0.52715 Eigenvalues --- 0.54320 0.54969 0.56624 0.59397 0.59656 Eigenvalues --- 0.60978 0.61960 0.62642 0.63679 0.64656 Eigenvalues --- 0.65825 0.66355 0.67760 0.73573 0.78321 Eigenvalues --- 0.82107 0.94848 1.40944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.43488978D-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= 1.64014463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 0.00000 0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10634 D14 -1.58724 -0.00000 0.00000 -0.00000 -0.00000 -1.58724 D15 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 D16 0.50357 -0.00000 0.00000 -0.00000 -0.00000 0.50357 D17 1.42501 0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 0.00000 0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 -0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00777 -0.00000 0.00000 0.00000 0.00000 3.00777 D32 -1.16144 -0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14559 0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 -0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15167 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 -0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00000 -0.00000 -0.80060 D65 -1.81222 -0.00000 0.00000 -0.00000 -0.00000 -1.81222 D66 1.33120 -0.00000 0.00000 -0.00000 -0.00000 1.33120 D67 0.27659 -0.00000 0.00000 -0.00000 -0.00000 0.27659 D68 -2.86317 0.00000 0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 -0.00001 -0.00001 2.84878 D74 -0.29226 -0.00000 0.00000 -0.00001 -0.00001 -0.29227 D75 -0.30745 -0.00000 0.00000 -0.00001 -0.00001 -0.30745 D76 2.83469 -0.00000 0.00000 -0.00001 -0.00001 2.83468 D77 3.12862 0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12743 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.088644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959863 6.679550 2 9 0 -2.064867 10.775465 2.823055 3 9 0 2.419949 9.554919 0.018260 4 8 0 1.044855 8.400299 4.454234 5 7 0 1.092563 11.115114 5.123303 6 7 0 2.056466 10.808945 6.015559 7 7 0 2.800393 12.353834 4.535344 8 7 0 -0.522652 7.364123 6.467372 9 7 0 3.819496 4.317037 11.938813 10 6 0 3.054243 11.580017 5.621913 11 6 0 1.557299 12.026500 4.245357 12 6 0 -0.153843 10.397628 5.125035 13 6 0 -0.095299 9.165686 4.178131 14 6 0 -1.388807 8.304639 4.352357 15 6 0 -1.360945 7.081316 3.429144 16 6 0 -1.512523 7.859439 5.780979 17 6 0 -2.201511 7.289058 8.044136 18 6 0 -0.883915 7.042020 7.755054 19 6 0 3.024890 4.784674 11.230614 20 6 0 0.118503 6.472685 8.662164 21 6 0 -0.083097 6.450245 10.049402 22 6 0 0.864717 5.895766 10.894657 23 6 0 2.044315 5.357272 10.361278 24 6 0 2.261038 5.385461 8.977209 25 6 0 1.304644 5.938974 8.139588 26 6 0 0.032413 9.655124 2.744642 27 6 0 1.175278 9.360378 2.002062 28 6 0 1.310886 9.852731 0.711456 29 6 0 0.338009 10.644863 0.116707 30 6 0 -0.807302 10.946602 0.847594 31 6 0 -0.939699 10.451106 2.135428 32 1 0 4.000609 11.588781 6.144545 33 1 0 0.960599 12.413028 3.431091 34 1 0 0.909679 8.007570 5.336197 35 1 0 -2.252716 8.928880 4.106258 36 1 0 -2.738888 7.090513 8.960611 37 1 0 -0.979780 6.890239 10.475557 38 1 0 0.707532 5.883420 11.968451 39 1 0 3.177443 4.971024 8.569308 40 1 0 1.464466 5.958279 7.066828 41 1 0 1.957817 8.757772 2.446325 42 1 0 0.481255 11.014238 -0.893019 43 1 0 -1.600144 11.560980 0.433744 44 1 0 -0.963096 11.069053 4.832441 45 1 0 -0.321211 10.070214 6.152903 46 1 0 -0.468329 6.485588 3.631272 47 1 0 -2.245125 6.457315 3.585025 48 1 0 -1.336912 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865286 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635854 4.239402 4.785592 0.000000 5 N 5.395431 3.921207 5.500692 2.796452 0.000000 6 N 5.840064 5.213309 6.137776 3.043463 1.348692 7 N 7.584630 5.393880 5.327542 4.326538 2.190161 8 N 2.554907 5.224627 7.419537 2.753809 4.299462 9 N 9.349281 12.626720 13.095561 8.966080 10.005058 10 C 7.131230 5.889499 5.992017 3.938492 2.076760 11 C 6.573742 4.087556 4.972044 3.668182 1.348107 12 C 4.055707 3.015607 5.780459 2.424082 1.438165 13 C 4.017102 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743944 3.809145 5.661095 2.928891 5.016114 16 C 1.739058 4.190180 7.179688 2.931376 4.221188 17 C 1.716554 6.279601 9.534500 4.965998 5.832743 18 C 2.543372 6.297451 8.779987 4.057153 5.236667 19 C 8.189621 11.510094 12.199920 7.931747 9.005976 20 C 3.981884 7.574709 9.461178 4.720222 5.918148 21 C 4.704449 8.651881 10.794816 6.031657 6.885465 22 C 6.078540 9.876472 11.580335 6.912611 7.784731 23 C 6.764179 10.152192 11.168677 6.719532 7.841872 24 C 6.290060 9.254145 9.882934 5.570068 7.003345 25 C 4.972819 7.937932 8.959627 4.439306 5.994612 26 C 5.247967 2.379054 3.625400 2.349963 2.985551 27 C 6.423165 3.629744 2.350005 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594090 29 C 7.836419 3.621489 2.352051 4.934758 5.084927 30 C 6.908814 2.348020 3.611057 4.787692 4.681834 31 C 5.576035 1.357955 4.070969 3.677108 3.674015 32 H 7.901682 6.963029 6.645784 4.664766 3.118336 33 H 6.786318 3.493532 4.684646 4.141970 2.136721 34 H 4.132465 4.777556 5.740702 0.974868 3.120192 35 H 2.848922 2.256496 6.239988 3.357746 4.123699 36 H 2.454828 7.190464 10.613790 6.028241 6.752952 37 H 4.430261 8.650618 11.314316 6.529606 7.126767 38 H 6.783471 10.735761 12.618214 7.931704 8.624090 39 H 7.116258 9.705296 9.731717 5.765561 7.346531 40 H 4.906162 7.326055 7.970638 3.600720 5.523454 41 H 6.566394 4.516082 2.597019 2.234499 3.670413 42 H 8.875731 4.510981 2.592022 5.978581 6.048140 43 H 7.343861 2.557696 4.511990 5.757627 5.425996 44 H 4.149692 2.310352 6.075683 3.361124 2.076646 45 H 3.449121 3.824344 6.738941 2.745948 2.037314 46 H 4.226701 4.648139 5.551288 2.575483 5.108331 47 H 3.521454 4.388566 6.639267 3.918504 5.933089 48 H 4.641973 3.486615 4.936552 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326983 6.298617 0.000000 9 N 8.963151 10.974517 7.620738 0.000000 10 C 1.321011 1.357889 5.593097 9.656072 0.000000 11 C 2.205725 1.317772 5.567881 11.123966 2.082089 12 C 2.418198 3.591934 3.337670 9.959347 3.454960 13 C 3.272084 4.321680 2.944297 9.953051 4.222927 14 C 4.572493 5.829139 2.471453 10.029043 5.663971 15 C 5.680093 6.807339 3.164419 10.338892 6.673862 16 C 4.635978 6.352357 1.302427 8.882452 5.892652 17 C 5.885158 7.936159 2.304427 7.762341 7.204335 18 C 5.085411 7.221913 1.375641 6.859405 6.375955 19 C 8.026611 10.107879 6.475113 1.162596 8.811077 20 C 5.437220 7.668839 2.454150 5.392643 6.629218 21 C 6.312518 8.577396 3.722811 4.832254 7.467270 22 C 7.026036 9.267920 4.866387 3.509040 8.056461 23 C 6.971812 9.135920 5.077330 2.592676 7.886957 24 C 6.182830 8.281261 4.238315 3.513036 7.089408 25 C 5.365943 7.508546 2.857685 4.836246 6.420370 26 C 4.015842 4.260442 4.406302 11.285830 4.595145 27 C 4.356948 4.244914 5.177547 11.452781 4.643342 28 C 5.440932 4.805857 6.533421 12.766776 5.489571 29 C 6.146256 5.339313 7.199648 13.853675 6.209648 30 C 5.909990 5.347455 6.670613 13.724924 6.173076 31 C 4.915330 4.834073 5.335646 12.505322 5.420478 32 H 2.098683 2.148337 6.197728 9.299710 1.081124 33 H 3.233185 2.146560 6.075399 12.087171 3.142762 34 H 3.102314 4.806888 1.935240 8.104419 4.176501 35 H 5.074360 6.119505 3.319103 10.931138 6.122871 36 H 6.745034 8.830015 3.347059 7.718436 8.053752 37 H 6.668330 8.912166 4.061906 5.638753 7.862902 38 H 7.843299 10.074592 5.828182 3.484072 8.845158 39 H 6.469895 8.421455 4.882188 3.491918 7.237479 40 H 4.998459 7.006871 2.506868 5.654739 6.018231 41 H 4.117824 4.243300 4.925831 10.643933 4.387662 42 H 7.088856 6.053102 8.276866 14.854368 7.027425 43 H 6.715133 6.067658 7.428275 14.636045 6.969991 44 H 3.253487 3.987829 4.073512 10.907036 4.125938 45 H 2.493579 4.192354 2.731739 9.149932 3.735659 46 H 5.545343 6.777772 2.969552 9.597046 6.505718 47 H 6.583909 7.818522 3.478094 10.542589 7.646848 48 H 6.031346 6.808136 4.165809 11.286736 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915491 2.550968 1.532847 0.000000 16 C 5.398734 2.952741 2.506776 1.501489 2.481850 17 C 7.141619 4.730465 4.785797 3.914220 4.695515 18 C 6.566776 4.325519 4.233941 3.664351 4.352310 19 C 10.168170 8.881875 8.869406 8.898387 9.239754 20 C 7.240385 5.290618 5.234933 4.919601 5.472084 21 C 8.214162 6.311595 6.468817 6.131882 6.771925 22 C 9.070764 7.388692 7.531649 7.326850 7.879911 23 C 9.062024 7.593111 7.570554 7.521996 7.913445 24 C 8.184685 6.767032 6.547792 6.575121 6.839277 25 C 7.230964 5.576227 5.297608 5.214802 5.531599 26 C 3.193876 2.500455 1.520115 2.535434 3.005740 27 C 3.505213 3.549001 2.527360 3.634970 3.696365 28 C 4.156254 4.682095 3.803579 4.789686 4.712244 29 C 4.521210 5.038491 4.344063 5.138023 5.153402 30 C 4.278120 4.361752 3.843316 4.427356 4.680956 31 C 3.628865 3.091630 2.556941 3.118299 3.634093 32 H 3.125424 4.440463 5.149236 6.560741 7.512449 33 H 1.080964 2.858892 3.495457 4.821546 5.815215 34 H 4.214396 2.624508 1.921544 2.517782 3.106531 35 H 4.912312 2.756881 2.171564 1.093883 2.160377 36 H 8.065656 5.686046 5.845257 4.953062 5.700522 37 H 8.463648 6.450740 6.754077 6.297730 7.059302 38 H 9.904833 8.243324 8.491578 8.262071 8.867543 39 H 8.432150 7.239373 6.898440 7.053106 7.174370 40 H 6.692729 5.108553 4.589652 4.584204 4.740982 41 H 3.752534 3.784670 2.716769 3.877910 3.845858 42 H 5.346537 6.082806 5.428270 6.192982 6.127207 43 H 4.971373 5.045135 4.692805 5.099407 5.394166 44 H 2.759304 1.091473 2.191802 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738427 4.175335 46 H 5.931439 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175933 1.093366 48 H 5.771085 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145799 3.758319 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724701 10.231711 6.719553 27 C 4.874147 7.224938 6.535441 10.465386 7.335700 28 C 6.135545 8.525112 7.894905 11.801512 8.721252 29 C 6.577768 8.975228 8.533342 12.848349 9.512102 30 C 5.862269 8.192170 7.935026 12.667365 9.052102 31 C 4.509424 6.819350 6.573064 11.425796 7.716599 32 H 6.665942 7.782181 6.864790 8.550789 6.898085 33 H 5.689770 7.585129 7.137690 11.103407 7.959958 34 H 2.467151 4.186728 3.162299 7.043105 3.747517 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823093 2.750181 2.726420 4.587036 2.160781 38 H 6.864263 5.083168 4.650566 2.668670 3.409652 39 H 6.173613 5.880666 4.631054 2.672180 3.408917 40 H 3.759027 4.020633 2.676386 4.598846 2.149727 41 H 4.895935 7.126894 6.261139 9.699891 6.873235 42 H 7.646578 10.047235 9.614124 13.865786 10.585783 43 H 6.503999 8.748087 8.633399 13.560297 9.826057 44 H 3.391640 5.112438 4.976439 9.814992 6.079740 45 H 2.538716 3.853196 3.471813 8.057076 4.408169 46 H 2.756637 4.808622 4.181855 8.534968 5.065018 47 H 2.706450 4.536229 4.425372 9.435349 5.600385 48 H 3.435117 5.728706 5.403586 10.204562 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977726 9.013781 8.973986 7.876654 6.673363 27 C 8.649397 9.548729 9.308951 8.101328 7.027941 28 C 10.035802 10.934085 10.670807 9.443620 8.396110 29 C 10.790300 11.789637 11.654241 10.481786 9.351277 30 C 10.267179 11.368820 11.396601 10.316571 9.094494 31 C 8.909076 10.036490 10.125023 9.094802 7.838771 32 H 7.637350 8.050329 7.774292 7.037845 6.570292 33 H 8.969176 9.909022 9.949152 9.046395 8.012595 34 H 5.062131 5.946278 5.793352 4.686000 3.506292 35 H 6.794987 8.062291 8.387261 7.527015 6.153218 36 H 2.940856 4.260742 5.276839 5.282682 4.283722 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203462 8.986672 8.614950 7.356417 6.386353 42 H 11.869503 12.856714 12.692660 11.500963 10.393471 43 H 10.994632 12.149111 12.260669 11.226600 9.971197 44 H 7.023139 8.176446 8.499236 7.738046 6.511342 45 H 5.323869 6.427805 6.746700 6.049101 4.863894 46 H 6.429778 7.408216 7.271826 6.102357 4.875154 47 H 6.816347 7.963491 8.094875 7.108447 5.797722 48 H 7.826363 8.919513 8.902288 7.776710 6.499644 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571799 5.487115 6.306102 7.116210 7.182346 33 H 2.989779 3.377408 3.751564 3.807777 3.456926 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007737 5.056972 4.096255 36 H 7.272937 8.300264 9.595784 10.015755 9.188117 37 H 8.272616 9.085482 10.457589 11.096826 10.448995 38 H 9.988002 10.565838 11.951544 12.777782 12.312757 39 H 8.109176 8.148853 9.437210 10.568883 10.545643 40 H 5.865043 6.108172 7.455273 8.457964 8.289944 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937418 4.861372 4.910290 3.989770 45 H 3.451607 4.469097 5.685102 6.099217 5.399133 46 H 3.329086 3.690554 4.798810 5.504718 5.269194 47 H 4.014897 4.757384 5.694862 6.019748 5.451105 48 H 2.667905 3.212602 3.980624 4.301511 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463277 0.000000 33 H 3.023080 4.157388 0.000000 34 H 4.431250 4.799202 4.800008 0.000000 35 H 2.815200 7.094629 4.787539 3.516006 0.000000 36 H 7.817531 8.578196 8.520033 5.223927 5.213512 37 H 9.068579 8.101742 9.159191 5.588516 6.807672 38 H 10.966561 8.792802 10.751109 6.967042 8.935993 39 H 9.400902 7.095899 9.311235 4.981604 8.066602 40 H 7.091135 6.243811 7.425379 2.739063 5.604185 41 H 3.370405 5.085709 3.914729 3.164294 4.529155 42 H 3.392303 7.889439 4.569936 6.930132 6.067625 43 H 2.136291 7.998903 4.033297 6.554386 4.565212 44 H 2.766999 5.160436 2.733249 3.624049 2.602077 45 H 4.082610 4.580856 3.813145 2.537045 3.036793 46 H 4.264395 7.233984 6.100529 2.668727 3.062568 47 H 4.444753 8.478930 6.765418 3.927172 2.525940 48 H 3.092322 7.761382 5.618398 3.761694 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330157 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296691 4.959805 4.299663 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202117 8.751327 10.024769 7.301909 5.424906 42 H 11.084176 12.181400 13.848967 11.546666 9.480959 43 H 9.694807 11.092281 13.061758 11.508269 9.207600 44 H 6.002001 7.021932 8.977997 8.264030 6.083220 45 H 4.754683 5.406597 7.239348 6.639377 4.575141 46 H 5.824365 6.875287 8.441197 6.322164 3.977034 47 H 5.435225 7.019114 8.906704 7.513746 5.112050 48 H 6.733171 8.117072 9.917767 8.033321 5.644228 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423494 5.905086 4.471729 0.000000 45 H 4.544799 7.154030 6.047052 1.775758 0.000000 46 H 3.528896 6.471444 6.104490 4.764006 4.385181 47 H 4.924780 6.946334 6.032741 4.946491 4.832027 48 H 3.566279 5.209163 4.607175 4.432588 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704943831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161326812 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.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(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 -0.000001165 -0.000000807 2 9 -0.000000047 -0.000000512 -0.000000403 3 9 0.000001037 0.000001083 0.000000636 4 8 0.000000312 0.000000296 0.000000174 5 7 -0.000000773 0.000000243 0.000000389 6 7 -0.000000815 0.000000467 0.000000636 7 7 -0.000000948 0.000000793 0.000000936 8 7 0.000000218 -0.000000408 -0.000000160 9 7 -0.000000323 0.000000556 0.000000550 10 6 -0.000000966 0.000000859 0.000000919 11 6 -0.000000724 0.000000530 0.000000607 12 6 -0.000000437 -0.000000188 -0.000000012 13 6 0.000000106 -0.000000040 0.000000000 14 6 0.000000379 -0.000000439 -0.000000506 15 6 0.000000950 -0.000000362 -0.000000526 16 6 0.000000156 -0.000000576 -0.000000520 17 6 -0.000000186 -0.000000972 -0.000000745 18 6 -0.000000202 -0.000000553 -0.000000476 19 6 -0.000000015 0.000000192 0.000000647 20 6 -0.000000264 -0.000000300 -0.000000200 21 6 -0.000000553 -0.000000459 -0.000000388 22 6 -0.000000815 -0.000000156 -0.000000024 23 6 -0.000000363 0.000000189 0.000000151 24 6 0.000000115 0.000000333 -0.000000013 25 6 -0.000000013 0.000000161 0.000000003 26 6 0.000000246 0.000000134 0.000000093 27 6 0.000000719 0.000000538 0.000000198 28 6 0.000000766 0.000000726 0.000000260 29 6 0.000000671 0.000000424 0.000000227 30 6 0.000000495 0.000000011 -0.000000150 31 6 0.000000177 -0.000000063 -0.000000280 32 1 -0.000001116 0.000001071 0.000001183 33 1 -0.000000722 0.000000359 0.000000424 34 1 0.000000167 0.000000174 0.000000120 35 1 0.000000202 -0.000000674 -0.000000629 36 1 -0.000000411 -0.000001203 -0.000000955 37 1 -0.000000722 -0.000000838 -0.000000466 38 1 -0.000000809 -0.000000434 -0.000000039 39 1 0.000000423 0.000000579 0.000000417 40 1 0.000000416 0.000000216 0.000000065 41 1 0.000000724 0.000000696 0.000000464 42 1 0.000000825 0.000000536 0.000000269 43 1 0.000000353 -0.000000222 -0.000000222 44 1 -0.000000668 -0.000000319 -0.000000143 45 1 -0.000000676 -0.000000271 -0.000000003 46 1 0.000001119 -0.000000112 -0.000000349 47 1 0.000001087 -0.000000655 -0.000000804 48 1 0.000001129 -0.000000243 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000048 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 37 DE= -2.09D-11 DEPred=-1.09D-12 R= 1.92D+01 Trust test= 1.92D+01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00249 0.00353 0.00388 0.00412 0.00615 Eigenvalues --- 0.00829 0.00937 0.01073 0.01373 0.01502 Eigenvalues --- 0.01787 0.01812 0.01905 0.02006 0.02099 Eigenvalues --- 0.02123 0.02145 0.02163 0.02167 0.02189 Eigenvalues --- 0.02191 0.02213 0.02237 0.02245 0.02276 Eigenvalues --- 0.02288 0.02330 0.02350 0.02370 0.02410 Eigenvalues --- 0.02496 0.02588 0.02906 0.03387 0.04580 Eigenvalues --- 0.04694 0.04876 0.05166 0.05481 0.05593 Eigenvalues --- 0.05700 0.05719 0.05995 0.07091 0.07216 Eigenvalues --- 0.07852 0.08026 0.08519 0.09144 0.12448 Eigenvalues --- 0.14235 0.15564 0.15793 0.15843 0.15979 Eigenvalues --- 0.15996 0.16003 0.16005 0.16012 0.16035 Eigenvalues --- 0.16078 0.16127 0.16236 0.17389 0.18560 Eigenvalues --- 0.19492 0.19889 0.20928 0.21147 0.22049 Eigenvalues --- 0.22470 0.22931 0.23023 0.23190 0.23763 Eigenvalues --- 0.23925 0.24159 0.24392 0.24969 0.24987 Eigenvalues --- 0.25032 0.25316 0.25741 0.26477 0.26594 Eigenvalues --- 0.27815 0.29170 0.29573 0.29852 0.31644 Eigenvalues --- 0.32995 0.34187 0.35570 0.36657 0.37615 Eigenvalues --- 0.38217 0.40562 0.40966 0.41882 0.43245 Eigenvalues --- 0.43852 0.45089 0.45286 0.45605 0.46277 Eigenvalues --- 0.46499 0.47091 0.47280 0.47450 0.48421 Eigenvalues --- 0.48506 0.48843 0.49628 0.49717 0.50415 Eigenvalues --- 0.50469 0.50779 0.51847 0.52470 0.53751 Eigenvalues --- 0.54625 0.54945 0.57758 0.59190 0.59489 Eigenvalues --- 0.61441 0.62244 0.62803 0.63898 0.64058 Eigenvalues --- 0.65219 0.66236 0.67913 0.73508 0.78323 Eigenvalues --- 0.84234 0.98032 1.40245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.44460088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48677212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 -0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 0.00000 0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58724 0.00000 0.00000 -0.00000 -0.00000 -1.58724 D15 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 D16 0.50357 0.00000 0.00000 -0.00000 -0.00000 0.50357 D17 1.42501 -0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 0.00000 0.00000 -0.00000 -0.00000 -0.71510 D19 -2.76737 -0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88131 0.00000 0.00000 -0.00000 -0.00000 0.88130 D31 3.00777 -0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16144 0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01113 0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00000 -0.00000 -1.14559 D35 0.96838 -0.00000 0.00000 -0.00000 -0.00000 0.96838 D36 -1.17290 0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 -0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 -0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 0.00000 0.00000 0.00000 0.00000 2.33916 D64 -0.80060 0.00000 0.00000 0.00000 0.00000 -0.80060 D65 -1.81222 0.00000 0.00000 0.00000 0.00000 -1.81222 D66 1.33120 0.00000 0.00000 -0.00000 -0.00000 1.33120 D67 0.27659 0.00000 0.00000 0.00000 0.00000 0.27659 D68 -2.86317 0.00000 0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 0.00000 0.00000 0.00000 0.00000 2.84878 D74 -0.29227 0.00000 0.00000 0.00000 0.00000 -0.29227 D75 -0.30745 0.00000 0.00000 0.00000 0.00000 -0.30745 D76 2.83468 0.00000 0.00000 0.00000 0.00000 2.83469 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13114 0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.326167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959864 6.679551 2 9 0 -2.064868 10.775465 2.823054 3 9 0 2.419948 9.554918 0.018259 4 8 0 1.044855 8.400300 4.454234 5 7 0 1.092564 11.115114 5.123302 6 7 0 2.056465 10.808944 6.015560 7 7 0 2.800398 12.353829 4.535344 8 7 0 -0.522652 7.364126 6.467373 9 7 0 3.819496 4.317037 11.938814 10 6 0 3.054244 11.580014 5.621914 11 6 0 1.557303 12.026497 4.245355 12 6 0 -0.153843 10.397630 5.125033 13 6 0 -0.095300 9.165687 4.178130 14 6 0 -1.388807 8.304640 4.352358 15 6 0 -1.360945 7.081316 3.429145 16 6 0 -1.512522 7.859441 5.780980 17 6 0 -2.201511 7.289058 8.044136 18 6 0 -0.883915 7.042020 7.755055 19 6 0 3.024891 4.784673 11.230615 20 6 0 0.118503 6.472685 8.662164 21 6 0 -0.083100 6.450239 10.049402 22 6 0 0.864714 5.895761 10.894657 23 6 0 2.044316 5.357272 10.361279 24 6 0 2.261041 5.385468 8.977210 25 6 0 1.304647 5.938980 8.139589 26 6 0 0.032412 9.655124 2.744641 27 6 0 1.175277 9.360378 2.002061 28 6 0 1.310884 9.852731 0.711455 29 6 0 0.338008 10.644863 0.116706 30 6 0 -0.807304 10.946602 0.847593 31 6 0 -0.939700 10.451106 2.135427 32 1 0 4.000609 11.588777 6.144548 33 1 0 0.960605 12.413025 3.431087 34 1 0 0.909678 8.007571 5.336197 35 1 0 -2.252716 8.928881 4.106258 36 1 0 -2.738888 7.090511 8.960611 37 1 0 -0.979785 6.890229 10.475557 38 1 0 0.707526 5.883410 11.968451 39 1 0 3.177448 4.971035 8.569310 40 1 0 1.464471 5.958290 7.066829 41 1 0 1.957816 8.757772 2.446323 42 1 0 0.481254 11.014238 -0.893020 43 1 0 -1.600145 11.560980 0.433743 44 1 0 -0.963095 11.069055 4.832438 45 1 0 -0.321212 10.070217 6.152902 46 1 0 -0.468330 6.485588 3.631274 47 1 0 -2.245125 6.457316 3.585026 48 1 0 -1.336912 7.394332 2.382030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635855 4.239402 4.785593 0.000000 5 N 5.395432 3.921209 5.500693 2.796451 0.000000 6 N 5.840063 5.213310 6.137779 3.043462 1.348692 7 N 7.584631 5.393884 5.327542 4.326535 2.190161 8 N 2.554908 5.224628 7.419538 2.753809 4.299461 9 N 9.349282 12.626723 13.095564 8.966082 10.005060 10 C 7.131229 5.889501 5.992020 3.938490 2.076761 11 C 6.573744 4.087560 4.972042 3.668179 1.348107 12 C 4.055709 3.015607 5.780459 2.424082 1.438165 13 C 4.017103 2.882155 4.876730 1.400715 2.470756 14 C 2.850330 2.983422 5.903747 2.437671 3.827574 15 C 3.743944 3.809145 5.661096 2.928890 5.016114 16 C 1.739059 4.190181 7.179688 2.931376 4.221187 17 C 1.716554 6.279603 9.534501 4.965999 5.832744 18 C 2.543372 6.297452 8.779988 4.057154 5.236667 19 C 8.189622 11.510096 12.199923 7.931749 9.005978 20 C 3.981884 7.574711 9.461179 4.720223 5.918149 21 C 4.704448 8.651884 10.794819 6.031660 6.885470 22 C 6.078539 9.876475 11.580338 6.912614 7.784736 23 C 6.764179 10.152194 11.168679 6.719533 7.841873 24 C 6.290060 9.254145 9.882934 5.570067 7.003341 25 C 4.972820 7.937932 8.959626 4.439305 5.994608 26 C 5.247967 2.379054 3.625400 2.349964 2.985552 27 C 6.423166 3.629744 2.350004 2.636648 3.581632 28 C 7.600532 4.087296 1.341356 4.023521 4.594091 29 C 7.836420 3.621489 2.352051 4.934758 5.084928 30 C 6.908815 2.348020 3.611056 4.787692 4.681835 31 C 5.576036 1.357955 4.070969 3.677108 3.674017 32 H 7.901680 6.963032 6.645787 4.664764 3.118337 33 H 6.786322 3.493536 4.684640 4.141966 2.136721 34 H 4.132464 4.777556 5.740702 0.974868 3.120191 35 H 2.848923 2.256496 6.239988 3.357746 4.123699 36 H 2.454828 7.190466 10.613791 6.028241 6.752954 37 H 4.430260 8.650623 11.314320 6.529611 7.126775 38 H 6.783470 10.735766 12.618219 7.931708 8.624097 39 H 7.116259 9.705295 9.731714 5.765559 7.346524 40 H 4.906163 7.326053 7.970635 3.600715 5.523445 41 H 6.566395 4.516082 2.597019 2.234500 3.670414 42 H 8.875732 4.510981 2.592022 5.978581 6.048141 43 H 7.343862 2.557696 4.511990 5.757627 5.425997 44 H 4.149695 2.310351 6.075682 3.361124 2.076646 45 H 3.449122 3.824343 6.738942 2.745948 2.037314 46 H 4.226700 4.648139 5.551289 2.575483 5.108331 47 H 3.521454 4.388565 6.639268 3.918504 5.933089 48 H 4.641973 3.486615 4.936552 3.313429 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326980 6.298614 0.000000 9 N 8.963151 10.974515 7.620739 0.000000 10 C 1.321010 1.357889 5.593094 9.656069 0.000000 11 C 2.205725 1.317772 5.567880 11.123966 2.082089 12 C 2.418198 3.591934 3.337671 9.959350 3.454960 13 C 3.272084 4.321679 2.944298 9.953053 4.222927 14 C 4.572492 5.829139 2.471454 10.029044 5.663970 15 C 5.680092 6.807337 3.164419 10.338892 6.673861 16 C 4.635976 6.352355 1.302427 8.882453 5.892650 17 C 5.885158 7.936159 2.304427 7.762342 7.204334 18 C 5.085410 7.221912 1.375641 6.859406 6.375953 19 C 8.026611 10.107877 6.475114 1.162596 8.811075 20 C 5.437219 7.668837 2.454150 5.392644 6.629216 21 C 6.312521 8.577399 3.722811 4.832255 7.467273 22 C 7.026040 9.267923 4.866387 3.509042 8.056463 23 C 6.971811 9.135918 5.077330 2.592677 7.886955 24 C 6.182825 8.281253 4.238315 3.513037 7.089400 25 C 5.365937 7.508538 2.857685 4.836247 6.420361 26 C 4.015844 4.260442 4.406303 11.285832 4.595146 27 C 4.356950 4.244913 5.177548 11.452784 4.643344 28 C 5.440935 4.805858 6.533422 12.766779 5.489574 29 C 6.146259 5.339315 7.199649 13.853678 6.209651 30 C 5.909992 5.347457 6.670614 13.724926 6.173079 31 C 4.915332 4.834075 5.335647 12.505325 5.420481 32 H 2.098683 2.148337 6.197724 9.299706 1.081124 33 H 3.233185 2.146560 6.075399 12.087171 3.142762 34 H 3.102313 4.806885 1.935239 8.104422 4.176499 35 H 5.074359 6.119505 3.319103 10.931139 6.122871 36 H 6.745034 8.830017 3.347059 7.718436 8.053751 37 H 6.668337 8.912174 4.061907 5.638753 7.862908 38 H 7.843305 10.074598 5.828183 3.484072 8.845163 39 H 6.469886 8.421443 4.882188 3.491919 7.237466 40 H 4.998447 7.006857 2.506867 5.654741 6.018218 41 H 4.117826 4.243298 4.925831 10.643936 4.387663 42 H 7.088859 6.053104 8.276867 14.854371 7.027428 43 H 6.715135 6.067662 7.428276 14.636048 6.969995 44 H 3.253487 3.987830 4.073513 10.907040 4.125938 45 H 2.493578 4.192354 2.731739 9.149936 3.735658 46 H 5.545342 6.777771 2.969551 9.597046 6.505717 47 H 6.583908 7.818521 3.478095 10.542590 7.646846 48 H 6.031346 6.808135 4.165809 11.286736 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550968 1.532847 0.000000 16 C 5.398734 2.952741 2.506777 1.501489 2.481851 17 C 7.141621 4.730468 4.785798 3.914220 4.695514 18 C 6.566776 4.325522 4.233943 3.664352 4.352310 19 C 10.168170 8.881878 8.869409 8.898388 9.239754 20 C 7.240385 5.290620 5.234934 4.919601 5.472083 21 C 8.214166 6.311601 6.468821 6.131882 6.771923 22 C 9.070768 7.388697 7.531652 7.326851 7.879910 23 C 9.062023 7.593114 7.570555 7.521997 7.913445 24 C 8.184679 6.767031 6.547791 6.575121 6.839277 25 C 7.230958 5.576226 5.297607 5.214802 5.531599 26 C 3.193876 2.500455 1.520115 2.535434 3.005740 27 C 3.505211 3.549001 2.527360 3.634970 3.696365 28 C 4.156252 4.682095 3.803580 4.789686 4.712245 29 C 4.521210 5.038490 4.344063 5.138023 5.153403 30 C 4.278122 4.361751 3.843317 4.427357 4.680957 31 C 3.628867 3.091630 2.556941 3.118300 3.634093 32 H 3.125424 4.440463 5.149236 6.560740 7.512448 33 H 1.080964 2.858892 3.495456 4.821546 5.815214 34 H 4.214394 2.624509 1.921544 2.517781 3.106529 35 H 4.912313 2.756881 2.171564 1.093883 2.160377 36 H 8.065659 5.686049 5.845258 4.953062 5.700520 37 H 8.463656 6.450748 6.754081 6.297732 7.059300 38 H 9.904840 8.243331 8.491583 8.262072 8.867542 39 H 8.432141 7.239370 6.898438 7.053105 7.174371 40 H 6.692718 5.108547 4.589648 4.584203 4.740983 41 H 3.752531 3.784670 2.716769 3.877910 3.845857 42 H 5.346536 6.082805 5.428270 6.192983 6.127208 43 H 4.971376 5.045134 4.692805 5.099408 5.394167 44 H 2.759305 1.091473 2.191802 2.837904 4.246125 45 H 3.315809 1.091662 2.183789 2.738426 4.175335 46 H 5.931438 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175933 1.093366 48 H 5.771085 4.235979 2.811632 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613687 5.696832 0.000000 20 C 3.589507 2.535920 1.466912 4.230060 0.000000 21 C 4.716834 3.035189 2.501107 3.718734 1.401990 22 C 5.971347 4.412311 3.772097 2.452294 2.423571 23 C 6.315939 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454028 2.423172 25 C 4.145798 3.758319 2.480799 3.721036 1.401735 26 C 3.851059 6.218788 5.724702 10.231714 6.719554 27 C 4.874147 7.224939 6.535442 10.465388 7.335702 28 C 6.135545 8.525113 7.894906 11.801515 8.721253 29 C 6.577769 8.975229 8.533343 12.848351 9.512103 30 C 5.862269 8.192171 7.935027 12.667368 9.052103 31 C 4.509424 6.819351 6.573066 11.425798 7.716600 32 H 6.665939 7.782179 6.864787 8.550785 6.898082 33 H 5.689770 7.585133 7.137692 11.103407 7.959959 34 H 2.467150 4.186728 3.162300 7.043108 3.747518 35 H 2.120444 4.265973 4.329847 9.786932 5.693141 36 H 3.493605 1.080797 2.212836 6.609913 2.938616 37 H 4.823094 2.750180 2.726420 4.587036 2.160781 38 H 6.864263 5.083168 4.650566 2.668670 3.409652 39 H 6.173613 5.880667 4.631054 2.672181 3.408918 40 H 3.759026 4.020634 2.676387 4.598847 2.149727 41 H 4.895936 7.126895 6.261140 9.699894 6.873236 42 H 7.646578 10.047236 9.614125 13.865788 10.585784 43 H 6.504000 8.748088 8.633400 13.560300 9.826058 44 H 3.391641 5.112442 4.976442 9.814996 6.079743 45 H 2.538715 3.853198 3.471816 8.057080 4.408172 46 H 2.756637 4.808620 4.181853 8.534968 5.065016 47 H 2.706450 4.536227 4.425371 9.435350 5.600384 48 H 3.435117 5.728705 5.403585 10.204563 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977729 9.013784 8.973988 7.876653 6.673362 27 C 8.649400 9.548733 9.308953 8.101327 7.027940 28 C 10.035806 10.934089 10.670809 9.443620 8.396109 29 C 10.790303 11.789641 11.654243 10.481786 9.351276 30 C 10.267182 11.368823 11.396603 10.316570 9.094493 31 C 8.909079 10.036493 10.125025 9.094802 7.838770 32 H 7.637351 8.050330 7.774288 7.037835 6.570281 33 H 8.969182 9.909027 9.949152 9.046390 8.012590 34 H 5.062133 5.946281 5.793353 4.685999 3.506291 35 H 6.794987 8.062292 8.387261 7.527015 6.153218 36 H 2.940854 4.260741 5.276839 5.282683 4.283722 37 H 1.085930 2.137004 3.392374 3.874571 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875542 39 H 3.874260 3.407506 2.155069 1.085329 2.151503 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203466 8.986675 8.614952 7.356417 6.386352 42 H 11.869506 12.856717 12.692662 11.500962 10.393471 43 H 10.994635 12.149114 12.260671 11.226600 9.971196 44 H 7.023145 8.176452 8.499240 7.738046 6.511342 45 H 5.323875 6.427811 6.746703 6.049101 4.863893 46 H 6.429775 7.408214 7.271825 6.102357 4.875154 47 H 6.816345 7.963489 8.094875 7.108449 5.797723 48 H 7.826362 8.919512 8.902288 7.776709 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571801 5.487118 6.306106 7.116214 7.182349 33 H 2.989777 3.377403 3.751560 3.807774 3.456927 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045364 5.007737 5.056973 4.096256 36 H 7.272938 8.300265 9.595785 10.015756 9.188118 37 H 8.272621 9.085487 10.457594 11.096831 10.449000 38 H 9.988007 10.565843 11.951548 12.777787 12.312762 39 H 8.109174 8.148851 9.437208 10.568881 10.545641 40 H 5.865040 6.108168 7.455270 8.457961 8.289941 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147492 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937416 4.861371 4.910288 3.989768 45 H 3.451607 4.469097 5.685102 6.099217 5.399133 46 H 3.329087 3.690555 4.798812 5.504720 5.269196 47 H 4.014897 4.757384 5.694862 6.019748 5.451106 48 H 2.667905 3.212601 3.980624 4.301512 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463280 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431251 4.799200 4.800006 0.000000 35 H 2.815201 7.094628 4.787541 3.516005 0.000000 36 H 7.817532 8.578194 8.520037 5.223927 5.213512 37 H 9.068584 8.101747 9.159200 5.588519 6.807674 38 H 10.966565 8.792807 10.751116 6.967046 8.935995 39 H 9.400900 7.095884 9.311226 4.981602 8.066601 40 H 7.091133 6.243796 7.425369 2.739059 5.604184 41 H 3.370406 5.085711 3.914724 3.164295 4.529155 42 H 3.392303 7.889443 4.569933 6.930132 6.067626 43 H 2.136291 7.998907 4.033299 6.554386 4.565213 44 H 2.766997 5.160436 2.733251 3.624050 2.602078 45 H 4.082610 4.580855 3.813146 2.537046 3.036792 46 H 4.264397 7.233982 6.100528 2.668726 3.062568 47 H 4.444753 8.478929 6.765417 3.927171 2.525940 48 H 3.092322 7.761381 5.618397 3.761692 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330154 0.000000 38 H 4.730958 2.467678 0.000000 39 H 6.296692 4.959806 4.299663 0.000000 40 H 4.747269 4.296781 4.960289 2.483226 0.000000 41 H 8.202118 8.751332 10.024774 7.301907 5.424902 42 H 11.084177 12.181405 13.848972 11.546664 9.480956 43 H 9.694808 11.092286 13.061763 11.508267 9.207597 44 H 6.002006 7.021942 8.978005 8.264028 6.083216 45 H 4.754685 5.406606 7.239355 6.639375 4.575136 46 H 5.824362 6.875284 8.441195 6.322165 3.977034 47 H 5.435223 7.019111 8.906701 7.513749 5.112053 48 H 6.733170 8.117071 9.917766 8.033321 5.644228 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423494 5.905084 4.471727 0.000000 45 H 4.544800 7.154029 6.047051 1.775758 0.000000 46 H 3.528897 6.471446 6.104491 4.764007 4.385181 47 H 4.924780 6.946335 6.032742 4.946491 4.832026 48 H 3.566277 5.209164 4.607176 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2703450515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2159833516 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000001190 -0.000001008 2 9 0.000000071 -0.000000534 -0.000000472 3 9 0.000001067 0.000001084 0.000000594 4 8 0.000000265 0.000000205 0.000000367 5 7 -0.000000496 0.000000242 0.000000468 6 7 -0.000001001 0.000000534 0.000000494 7 7 -0.000000873 0.000000828 0.000000912 8 7 -0.000000017 -0.000000382 -0.000000397 9 7 -0.000000331 0.000000547 0.000000558 10 6 -0.000000865 0.000000842 0.000000996 11 6 -0.000000966 0.000000449 0.000000651 12 6 -0.000000528 -0.000000228 -0.000000030 13 6 0.000000000 0.000000002 -0.000000094 14 6 0.000000416 -0.000000448 -0.000000402 15 6 0.000000921 -0.000000401 -0.000000478 16 6 0.000000189 -0.000000586 -0.000000515 17 6 -0.000000333 -0.000000955 -0.000000677 18 6 -0.000000013 -0.000000511 -0.000000531 19 6 -0.000000666 0.000000600 0.000000041 20 6 -0.000000077 -0.000000354 -0.000000222 21 6 -0.000000499 -0.000000527 -0.000000164 22 6 -0.000000237 -0.000000400 -0.000000123 23 6 -0.000000210 0.000000091 0.000000206 24 6 0.000000016 0.000000302 0.000000532 25 6 0.000000206 0.000000044 0.000000086 26 6 0.000000393 0.000000162 -0.000000063 27 6 0.000000542 0.000000553 0.000000308 28 6 0.000000844 0.000000637 0.000000419 29 6 0.000000703 0.000000455 0.000000167 30 6 0.000000410 -0.000000001 -0.000000109 31 6 0.000000192 -0.000000174 -0.000000057 32 1 -0.000001138 0.000001088 0.000001150 33 1 -0.000000669 0.000000357 0.000000473 34 1 0.000000271 0.000000251 -0.000000027 35 1 0.000000150 -0.000000647 -0.000000630 36 1 -0.000000473 -0.000001205 -0.000000850 37 1 -0.000000752 -0.000000807 -0.000000472 38 1 -0.000000852 -0.000000377 -0.000000193 39 1 0.000000223 0.000000649 0.000000436 40 1 0.000000364 0.000000208 0.000000127 41 1 0.000000680 0.000000748 0.000000431 42 1 0.000000813 0.000000557 0.000000205 43 1 0.000000321 -0.000000182 -0.000000247 44 1 -0.000000620 -0.000000348 -0.000000087 45 1 -0.000000670 -0.000000200 -0.000000061 46 1 0.000001071 -0.000000094 -0.000000372 47 1 0.000001142 -0.000000634 -0.000000815 48 1 0.000001127 -0.000000249 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000061 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 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= 1.23D-11 DEPred=-1.33D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00298 0.00359 0.00385 0.00458 0.00819 Eigenvalues --- 0.00884 0.00944 0.01180 0.01537 0.01591 Eigenvalues --- 0.01817 0.01877 0.01975 0.02031 0.02111 Eigenvalues --- 0.02124 0.02155 0.02165 0.02183 0.02189 Eigenvalues --- 0.02211 0.02221 0.02239 0.02249 0.02276 Eigenvalues --- 0.02304 0.02335 0.02361 0.02380 0.02428 Eigenvalues --- 0.02500 0.02730 0.03510 0.04375 0.04613 Eigenvalues --- 0.04785 0.05127 0.05241 0.05521 0.05587 Eigenvalues --- 0.05717 0.05744 0.06078 0.07186 0.07225 Eigenvalues --- 0.07789 0.08107 0.09064 0.09163 0.12530 Eigenvalues --- 0.14970 0.15479 0.15636 0.15851 0.15983 Eigenvalues --- 0.15986 0.16003 0.16008 0.16011 0.16023 Eigenvalues --- 0.16081 0.16129 0.16155 0.17601 0.18482 Eigenvalues --- 0.19528 0.19916 0.21073 0.22041 0.22179 Eigenvalues --- 0.22686 0.22985 0.23039 0.23130 0.23834 Eigenvalues --- 0.23921 0.24371 0.24482 0.24849 0.24993 Eigenvalues --- 0.25053 0.25338 0.25740 0.26725 0.27029 Eigenvalues --- 0.28515 0.29263 0.29868 0.30262 0.31782 Eigenvalues --- 0.33077 0.34270 0.35646 0.36631 0.37628 Eigenvalues --- 0.39063 0.40295 0.40936 0.42424 0.42952 Eigenvalues --- 0.43913 0.44459 0.45456 0.46281 0.46377 Eigenvalues --- 0.47036 0.47287 0.47339 0.47702 0.48450 Eigenvalues --- 0.48813 0.49061 0.49668 0.49896 0.50368 Eigenvalues --- 0.50658 0.51292 0.52150 0.52368 0.54140 Eigenvalues --- 0.54860 0.56103 0.58572 0.59422 0.60906 Eigenvalues --- 0.61898 0.62654 0.63113 0.63803 0.65225 Eigenvalues --- 0.66108 0.66402 0.68084 0.73465 0.78340 Eigenvalues --- 0.84056 0.95406 1.39970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.15949709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.98103144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93621 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 -0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10634 D14 -1.58724 -0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50357 0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 0.00000 0.00000 0.00000 0.00000 1.42501 D18 -0.71510 -0.00000 0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 -0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13278 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88130 0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00776 -0.00000 0.00000 0.00000 0.00000 3.00776 D32 -1.16144 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00000 -0.00000 -0.80060 D65 -1.81222 -0.00000 0.00000 -0.00000 -0.00000 -1.81222 D66 1.33120 0.00000 0.00000 -0.00000 -0.00000 1.33120 D67 0.27659 -0.00000 0.00000 -0.00000 -0.00000 0.27659 D68 -2.86317 0.00000 0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 -0.00000 -0.00000 2.84878 D74 -0.29227 -0.00000 0.00000 -0.00000 -0.00000 -0.29227 D75 -0.30745 -0.00000 0.00000 -0.00000 -0.00000 -0.30745 D76 2.83469 -0.00000 0.00000 -0.00000 -0.00000 2.83468 D77 3.12862 0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13114 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.614520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959864 6.679550 2 9 0 -2.064867 10.775465 2.823053 3 9 0 2.419950 9.554918 0.018261 4 8 0 1.044854 8.400300 4.454235 5 7 0 1.092563 11.115114 5.123303 6 7 0 2.056465 10.808945 6.015560 7 7 0 2.800394 12.353833 4.535345 8 7 0 -0.522652 7.364124 6.467373 9 7 0 3.819497 4.317035 11.938812 10 6 0 3.054243 11.580016 5.621914 11 6 0 1.557300 12.026500 4.245357 12 6 0 -0.153844 10.397629 5.125034 13 6 0 -0.095300 9.165687 4.178130 14 6 0 -1.388808 8.304639 4.352358 15 6 0 -1.360946 7.081316 3.429144 16 6 0 -1.512523 7.859440 5.780980 17 6 0 -2.201510 7.289060 8.044136 18 6 0 -0.883915 7.042021 7.755055 19 6 0 3.024891 4.784673 11.230613 20 6 0 0.118504 6.472685 8.662164 21 6 0 -0.083098 6.450243 10.049402 22 6 0 0.864716 5.895764 10.894657 23 6 0 2.044316 5.357271 10.361277 24 6 0 2.261039 5.385464 8.977209 25 6 0 1.304645 5.938977 8.139588 26 6 0 0.032413 9.655124 2.744642 27 6 0 1.175279 9.360378 2.002062 28 6 0 1.310886 9.852730 0.711456 29 6 0 0.338010 10.644862 0.116707 30 6 0 -0.807302 10.946601 0.847593 31 6 0 -0.939699 10.451105 2.135427 32 1 0 4.000608 11.588780 6.144547 33 1 0 0.960601 12.413028 3.431090 34 1 0 0.909677 8.007571 5.336198 35 1 0 -2.252717 8.928880 4.106258 36 1 0 -2.738887 7.090515 8.960612 37 1 0 -0.979781 6.890235 10.475558 38 1 0 0.707530 5.883415 11.968451 39 1 0 3.177445 4.971028 8.569308 40 1 0 1.464468 5.958283 7.066828 41 1 0 1.957817 8.757772 2.446326 42 1 0 0.481256 11.014236 -0.893020 43 1 0 -1.600143 11.560978 0.433742 44 1 0 -0.963096 11.069054 4.832439 45 1 0 -0.321213 10.070216 6.152902 46 1 0 -0.468330 6.485588 3.631273 47 1 0 -2.245125 6.457316 3.585026 48 1 0 -1.336913 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865288 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635854 4.239402 4.785592 0.000000 5 N 5.395431 3.921208 5.500692 2.796452 0.000000 6 N 5.840063 5.213310 6.137776 3.043462 1.348692 7 N 7.584630 5.393881 5.327542 4.326537 2.190161 8 N 2.554907 5.224628 7.419537 2.753808 4.299461 9 N 9.349281 12.626722 13.095559 8.966080 10.005059 10 C 7.131229 5.889500 5.992017 3.938491 2.076761 11 C 6.573743 4.087558 4.972044 3.668181 1.348107 12 C 4.055708 3.015607 5.780459 2.424082 1.438165 13 C 4.017102 2.882155 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743944 3.809145 5.661096 2.928891 5.016114 16 C 1.739058 4.190181 7.179688 2.931375 4.221188 17 C 1.716554 6.279603 9.534500 4.965998 5.832742 18 C 2.543372 6.297452 8.779986 4.057153 5.236666 19 C 8.189621 11.510095 12.199919 7.931747 9.005977 20 C 3.981884 7.574710 9.461177 4.720221 5.918148 21 C 4.704449 8.651883 10.794816 6.031658 6.885467 22 C 6.078540 9.876474 11.580335 6.912611 7.784733 23 C 6.764179 10.152194 11.168676 6.719531 7.841873 24 C 6.290060 9.254146 9.882932 5.570066 7.003344 25 C 4.972819 7.937932 8.959625 4.439305 5.994610 26 C 5.247967 2.379054 3.625400 2.349964 2.985552 27 C 6.423166 3.629744 2.350005 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594090 29 C 7.836420 3.621489 2.352051 4.934758 5.084928 30 C 6.908815 2.348020 3.611056 4.787692 4.681835 31 C 5.576036 1.357955 4.070969 3.677108 3.674016 32 H 7.901681 6.963030 6.645784 4.664765 3.118337 33 H 6.786319 3.493534 4.684644 4.141969 2.136721 34 H 4.132464 4.777557 5.740702 0.974868 3.120192 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454828 7.190466 10.613790 6.028240 6.752952 37 H 4.430261 8.650621 11.314316 6.529607 7.126769 38 H 6.783471 10.735764 12.618215 7.931705 8.624093 39 H 7.116258 9.705296 9.731713 5.765559 7.346528 40 H 4.906162 7.326054 7.970635 3.600717 5.523451 41 H 6.566394 4.516082 2.597019 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048141 43 H 7.343862 2.557696 4.511990 5.757627 5.425997 44 H 4.149693 2.310352 6.075682 3.361124 2.076646 45 H 3.449121 3.824344 6.738941 2.745948 2.037315 46 H 4.226701 4.648139 5.551289 2.575483 5.108331 47 H 3.521454 4.388566 6.639268 3.918504 5.933089 48 H 4.641973 3.486614 4.936553 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326981 6.298616 0.000000 9 N 8.963151 10.974516 7.620738 0.000000 10 C 1.321011 1.357889 5.593096 9.656071 0.000000 11 C 2.205725 1.317772 5.567881 11.123966 2.082089 12 C 2.418198 3.591934 3.337670 9.959349 3.454960 13 C 3.272084 4.321680 2.944297 9.953051 4.222927 14 C 4.572493 5.829139 2.471453 10.029043 5.663971 15 C 5.680093 6.807339 3.164419 10.338891 6.673862 16 C 4.635977 6.352356 1.302427 8.882452 5.892651 17 C 5.885157 7.936158 2.304427 7.762342 7.204333 18 C 5.085410 7.221912 1.375641 6.859406 6.375953 19 C 8.026611 10.107878 6.475113 1.162596 8.811076 20 C 5.437219 7.668838 2.454150 5.392643 6.629217 21 C 6.312519 8.577396 3.722811 4.832255 7.467271 22 C 7.026038 9.267921 4.866387 3.509041 8.056462 23 C 6.971812 9.135919 5.077330 2.592677 7.886956 24 C 6.182828 8.281258 4.238315 3.513036 7.089405 25 C 5.365940 7.508542 2.857685 4.836246 6.420366 26 C 4.015843 4.260442 4.406302 11.285830 4.595145 27 C 4.356948 4.244914 5.177547 11.452780 4.643342 28 C 5.440932 4.805858 6.533421 12.766775 5.489572 29 C 6.146257 5.339314 7.199648 13.853675 6.209649 30 C 5.909991 5.347456 6.670614 13.724924 6.173077 31 C 4.915331 4.834074 5.335647 12.505323 5.420480 32 H 2.098683 2.148337 6.197726 9.299708 1.081124 33 H 3.233185 2.146560 6.075399 12.087171 3.142762 34 H 3.102314 4.806887 1.935239 8.104419 4.176501 35 H 5.074359 6.119505 3.319103 10.931138 6.122871 36 H 6.745032 8.830014 3.347059 7.718436 8.053750 37 H 6.668332 8.912169 4.061907 5.638753 7.862903 38 H 7.843301 10.074594 5.828182 3.484072 8.845160 39 H 6.469892 8.421451 4.882188 3.491919 7.237474 40 H 4.998454 7.006865 2.506867 5.654740 6.018226 41 H 4.117824 4.243299 4.925830 10.643932 4.387661 42 H 7.088857 6.053103 8.276866 14.854368 7.027426 43 H 6.715134 6.067660 7.428275 14.636046 6.969993 44 H 3.253487 3.987829 4.073513 10.907039 4.125938 45 H 2.493579 4.192354 2.731740 9.149935 3.735659 46 H 5.545343 6.777772 2.969552 9.597045 6.505718 47 H 6.583908 7.818522 3.478094 10.542589 7.646847 48 H 6.031346 6.808136 4.165809 11.286736 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915491 2.550968 1.532847 0.000000 16 C 5.398734 2.952740 2.506776 1.501489 2.481850 17 C 7.141619 4.730465 4.785797 3.914220 4.695515 18 C 6.566775 4.325520 4.233941 3.664351 4.352310 19 C 10.168170 8.881877 8.869407 8.898387 9.239753 20 C 7.240385 5.290619 5.234933 4.919601 5.472083 21 C 8.214163 6.311598 6.468818 6.131882 6.771924 22 C 9.070765 7.388695 7.531650 7.326850 7.879910 23 C 9.062024 7.593113 7.570554 7.521997 7.913445 24 C 8.184683 6.767031 6.547791 6.575121 6.839277 25 C 7.230961 5.576227 5.297607 5.214802 5.531599 26 C 3.193877 2.500455 1.520115 2.535434 3.005741 27 C 3.505213 3.549001 2.527360 3.634970 3.696366 28 C 4.156254 4.682095 3.803580 4.789686 4.712245 29 C 4.521210 5.038490 4.344063 5.138023 5.153402 30 C 4.278122 4.361752 3.843316 4.427356 4.680956 31 C 3.628867 3.091630 2.556941 3.118300 3.634093 32 H 3.125424 4.440463 5.149236 6.560741 7.512449 33 H 1.080964 2.858892 3.495457 4.821546 5.815215 34 H 4.214396 2.624509 1.921544 2.517782 3.106530 35 H 4.912313 2.756881 2.171564 1.093883 2.160377 36 H 8.065656 5.686046 5.845257 4.953062 5.700521 37 H 8.463651 6.450743 6.754078 6.297731 7.059301 38 H 9.904836 8.243327 8.491580 8.262072 8.867543 39 H 8.432147 7.239372 6.898439 7.053105 7.174370 40 H 6.692725 5.108551 4.589650 4.584203 4.740982 41 H 3.752534 3.784669 2.716769 3.877910 3.845858 42 H 5.346537 6.082806 5.428270 6.192983 6.127207 43 H 4.971375 5.045135 4.692805 5.099408 5.394166 44 H 2.759304 1.091473 2.191802 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931439 4.199320 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508389 2.175933 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230060 0.000000 21 C 4.716834 3.035189 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145798 3.758319 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724701 10.231712 6.719553 27 C 4.874147 7.224938 6.535440 10.465385 7.335700 28 C 6.135545 8.525112 7.894905 11.801512 8.721252 29 C 6.577768 8.975228 8.533342 12.848349 9.512102 30 C 5.862269 8.192171 7.935026 12.667366 9.052102 31 C 4.509424 6.819351 6.573065 11.425797 7.716599 32 H 6.665941 7.782179 6.864788 8.550788 6.898083 33 H 5.689770 7.585130 7.137690 11.103407 7.959958 34 H 2.467150 4.186727 3.162298 7.043105 3.747517 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493605 1.080797 2.212836 6.609913 2.938616 37 H 4.823094 2.750180 2.726420 4.587036 2.160781 38 H 6.864263 5.083168 4.650566 2.668670 3.409652 39 H 6.173613 5.880666 4.631054 2.672180 3.408917 40 H 3.759026 4.020634 2.676386 4.598846 2.149727 41 H 4.895935 7.126893 6.261138 9.699890 6.873234 42 H 7.646578 10.047235 9.614124 13.865785 10.585783 43 H 6.504000 8.748088 8.633400 13.560298 9.826057 44 H 3.391640 5.112439 4.976440 9.814995 6.079742 45 H 2.538715 3.853195 3.471814 8.057079 4.408171 46 H 2.756637 4.808622 4.181854 8.534967 5.065017 47 H 2.706450 4.536228 4.425372 9.435349 5.600384 48 H 3.435117 5.728706 5.403585 10.204562 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977727 9.013782 8.973986 7.876653 6.673362 27 C 8.649397 9.548730 9.308951 8.101326 7.027940 28 C 10.035803 10.934086 10.670807 9.443618 8.396109 29 C 10.790301 11.789638 11.654241 10.481785 9.351276 30 C 10.267180 11.368821 11.396601 10.316570 9.094493 31 C 8.909077 10.036491 10.125023 9.094802 7.838770 32 H 7.637350 8.050329 7.774291 7.037841 6.570287 33 H 8.969178 9.909024 9.949152 9.046393 8.012593 34 H 5.062131 5.946278 5.793351 4.685999 3.506291 35 H 6.794987 8.062292 8.387261 7.527015 6.153218 36 H 2.940855 4.260741 5.276839 5.282682 4.283722 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203462 8.986672 8.614949 7.356415 6.386351 42 H 11.869503 12.856715 12.692660 11.500961 10.393470 43 H 10.994633 12.149113 12.260670 11.226600 9.971196 44 H 7.023142 8.176449 8.499238 7.738047 6.511342 45 H 5.323872 6.427808 6.746703 6.049102 4.863894 46 H 6.429777 7.408215 7.271825 6.102357 4.875154 47 H 6.816346 7.963489 8.094874 7.108447 5.797722 48 H 7.826363 8.919513 8.902288 7.776709 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571800 5.487115 6.306103 7.116211 7.182347 33 H 2.989779 3.377407 3.751564 3.807777 3.456927 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272937 8.300264 9.595784 10.015755 9.188117 37 H 8.272618 9.085483 10.457591 11.096828 10.448998 38 H 9.988004 10.565839 11.951545 12.777784 12.312759 39 H 8.109175 8.148851 9.437207 10.568881 10.545641 40 H 5.865041 6.108169 7.455270 8.457962 8.289942 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937417 4.861372 4.910290 3.989770 45 H 3.451607 4.469097 5.685102 6.099217 5.399133 46 H 3.329086 3.690554 4.798811 5.504718 5.269194 47 H 4.014897 4.757384 5.694863 6.019748 5.451106 48 H 2.667905 3.212603 3.980625 4.301511 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463279 0.000000 33 H 3.023082 4.157388 0.000000 34 H 4.431251 4.799201 4.800008 0.000000 35 H 2.815201 7.094628 4.787540 3.516006 0.000000 36 H 7.817531 8.578194 8.520033 5.223926 5.213512 37 H 9.068582 8.101743 9.159194 5.588516 6.807673 38 H 10.966563 8.792804 10.751112 6.967043 8.935994 39 H 9.400901 7.095893 9.311232 4.981602 8.066601 40 H 7.091134 6.243805 7.425375 2.739061 5.604184 41 H 3.370406 5.085709 3.914728 3.164294 4.529155 42 H 3.392303 7.889441 4.569936 6.930132 6.067626 43 H 2.136291 7.998905 4.033298 6.554386 4.565213 44 H 2.766998 5.160436 2.733249 3.624049 2.602077 45 H 4.082610 4.580856 3.813145 2.537046 3.036792 46 H 4.264395 7.233983 6.100529 2.668727 3.062568 47 H 4.444753 8.478930 6.765418 3.927171 2.525940 48 H 3.092321 7.761382 5.618399 3.761694 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330156 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296692 4.959805 4.299663 0.000000 40 H 4.747269 4.296781 4.960289 2.483225 0.000000 41 H 8.202116 8.751328 10.024770 7.301906 5.424903 42 H 11.084177 12.181402 13.848969 11.546663 9.480956 43 H 9.694808 11.092284 13.061761 11.508268 9.207598 44 H 6.002002 7.021937 8.978002 8.264030 6.083218 45 H 4.754682 5.406601 7.239352 6.639378 4.575140 46 H 5.824364 6.875285 8.441196 6.322163 3.977033 47 H 5.435225 7.019113 8.906703 7.513746 5.112051 48 H 6.733171 8.117072 9.917766 8.033321 5.644228 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423494 5.905085 4.471728 0.000000 45 H 4.544799 7.154030 6.047052 1.775758 0.000000 46 H 3.528897 6.471444 6.104490 4.764006 4.385181 47 H 4.924781 6.946335 6.032741 4.946491 4.832026 48 H 3.566279 5.209164 4.607174 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704623119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161006111 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.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(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001109 -0.000000807 2 9 -0.000000043 -0.000000538 -0.000000402 3 9 0.000001026 0.000001080 0.000000633 4 8 0.000000349 0.000000307 0.000000107 5 7 -0.000000810 0.000000248 0.000000372 6 7 -0.000000816 0.000000466 0.000000720 7 7 -0.000000962 0.000000757 0.000000973 8 7 0.000000180 -0.000000366 -0.000000209 9 7 -0.000000324 0.000000547 0.000000575 10 6 -0.000000972 0.000000905 0.000000854 11 6 -0.000000650 0.000000518 0.000000551 12 6 -0.000000461 -0.000000153 -0.000000018 13 6 0.000000121 -0.000000039 0.000000010 14 6 0.000000421 -0.000000445 -0.000000513 15 6 0.000000933 -0.000000356 -0.000000521 16 6 0.000000107 -0.000000618 -0.000000547 17 6 -0.000000268 -0.000001036 -0.000000746 18 6 -0.000000206 -0.000000531 -0.000000456 19 6 -0.000000681 0.000000597 0.000000026 20 6 -0.000000188 -0.000000314 -0.000000162 21 6 -0.000000458 -0.000000567 -0.000000167 22 6 -0.000000328 -0.000000390 -0.000000199 23 6 -0.000000191 0.000000091 0.000000303 24 6 0.000000072 0.000000301 0.000000563 25 6 0.000000211 0.000000067 0.000000069 26 6 0.000000239 0.000000137 0.000000105 27 6 0.000000721 0.000000510 0.000000202 28 6 0.000000762 0.000000748 0.000000228 29 6 0.000000658 0.000000427 0.000000224 30 6 0.000000499 0.000000006 -0.000000154 31 6 0.000000181 -0.000000043 -0.000000272 32 1 -0.000001151 0.000001064 0.000001170 33 1 -0.000000713 0.000000349 0.000000449 34 1 0.000000162 0.000000166 0.000000155 35 1 0.000000176 -0.000000652 -0.000000635 36 1 -0.000000418 -0.000001211 -0.000000957 37 1 -0.000000738 -0.000000827 -0.000000487 38 1 -0.000000849 -0.000000395 -0.000000229 39 1 0.000000251 0.000000674 0.000000422 40 1 0.000000385 0.000000230 0.000000063 41 1 0.000000726 0.000000702 0.000000472 42 1 0.000000832 0.000000532 0.000000294 43 1 0.000000369 -0.000000227 -0.000000214 44 1 -0.000000669 -0.000000321 -0.000000141 45 1 -0.000000659 -0.000000273 0.000000011 46 1 0.000001123 -0.000000114 -0.000000351 47 1 0.000001099 -0.000000648 -0.000000812 48 1 0.000001129 -0.000000252 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000058 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 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 36 37 38 39 DE= 9.55D-12 DEPred=-1.61D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 8.94D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00030 0.00315 0.00372 0.00425 0.00601 Eigenvalues --- 0.00878 0.00909 0.01217 0.01382 0.01600 Eigenvalues --- 0.01786 0.01861 0.01982 0.02024 0.02111 Eigenvalues --- 0.02120 0.02150 0.02159 0.02161 0.02182 Eigenvalues --- 0.02198 0.02210 0.02222 0.02247 0.02268 Eigenvalues --- 0.02298 0.02325 0.02342 0.02387 0.02421 Eigenvalues --- 0.02508 0.02624 0.03089 0.03741 0.04527 Eigenvalues --- 0.04687 0.04862 0.05149 0.05531 0.05594 Eigenvalues --- 0.05707 0.05843 0.06228 0.07087 0.07200 Eigenvalues --- 0.07503 0.08197 0.08779 0.09166 0.12559 Eigenvalues --- 0.14533 0.14834 0.15531 0.15874 0.15934 Eigenvalues --- 0.15994 0.15997 0.16003 0.16012 0.16044 Eigenvalues --- 0.16108 0.16204 0.16364 0.17416 0.18215 Eigenvalues --- 0.19281 0.19490 0.20804 0.22033 0.22297 Eigenvalues --- 0.22390 0.22685 0.23069 0.23214 0.23672 Eigenvalues --- 0.23882 0.24215 0.24491 0.24611 0.24995 Eigenvalues --- 0.25027 0.25279 0.25479 0.26312 0.26388 Eigenvalues --- 0.28269 0.28746 0.29471 0.29913 0.31921 Eigenvalues --- 0.33044 0.34228 0.35104 0.35697 0.37688 Eigenvalues --- 0.38851 0.40049 0.40833 0.42301 0.43701 Eigenvalues --- 0.44203 0.44802 0.45570 0.46236 0.46290 Eigenvalues --- 0.47055 0.47342 0.47405 0.47790 0.48385 Eigenvalues --- 0.48676 0.48928 0.49653 0.50081 0.50490 Eigenvalues --- 0.51127 0.51329 0.52117 0.52876 0.54210 Eigenvalues --- 0.55005 0.56333 0.59050 0.59488 0.61120 Eigenvalues --- 0.62080 0.62739 0.63299 0.64656 0.65890 Eigenvalues --- 0.66922 0.67541 0.73331 0.77837 0.85523 Eigenvalues --- 0.91565 1.40023 2.75766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.13206241D-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= 2.97484191D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28635 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00001 -0.00001 1.84222 R7 2.54866 0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70246 R33 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 -0.00000 -0.00000 2.64889 R35 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04973 R50 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 0.00000 0.00000 2.05045 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 0.00001 0.00001 1.86043 A3 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 0.00000 0.00001 0.00001 1.91935 A20 1.89994 -0.00000 0.00000 -0.00001 -0.00001 1.89993 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89899 A26 1.93037 -0.00000 0.00000 0.00001 0.00001 1.93038 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 -0.00001 -0.00001 1.91500 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 -0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98109 -0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 0.00000 0.00000 2.24384 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12200 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00001 0.00001 3.14224 D1 -0.00078 -0.00000 0.00000 0.00001 0.00001 -0.00077 D2 -3.14071 -0.00000 0.00000 0.00001 0.00001 -3.14070 D3 0.00840 0.00000 0.00000 -0.00002 -0.00002 0.00838 D4 -3.10463 0.00000 0.00000 -0.00001 -0.00001 -3.10464 D5 1.18929 0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 -0.00001 -0.00001 -3.03233 D8 0.01233 -0.00000 0.00000 -0.00001 -0.00001 0.01233 D9 3.04806 -0.00000 0.00000 0.00001 0.00001 3.04807 D10 -0.01516 0.00000 0.00000 0.00001 0.00001 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00001 -0.00001 3.12938 D12 -3.03822 0.00000 0.00000 -0.00001 -0.00001 -3.03822 D13 0.10634 0.00000 0.00000 -0.00003 -0.00003 0.10631 D14 -1.58724 -0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50357 -0.00000 0.00000 0.00001 0.00001 0.50358 D17 1.42501 -0.00000 0.00000 0.00002 0.00002 1.42503 D18 -0.71510 -0.00000 0.00000 0.00002 0.00002 -0.71508 D19 -2.76737 -0.00000 0.00000 0.00003 0.00003 -2.76734 D20 -0.00606 -0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00001 0.00001 -0.00259 D23 -3.13629 0.00000 0.00000 0.00001 0.00001 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00001 -0.00001 0.01046 D25 -3.13423 0.00000 0.00000 0.00001 0.00001 -3.13421 D26 -0.00714 0.00000 0.00000 -0.00001 -0.00001 -0.00715 D27 3.13278 0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 0.00000 0.00000 -0.00001 -0.00001 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00001 -0.00001 -3.14047 D30 0.88131 -0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00776 -0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16144 -0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00000 -0.00000 -1.14560 D35 0.96838 -0.00000 0.00000 0.00000 0.00000 0.96839 D36 -1.17290 -0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 0.00000 0.00000 -0.00001 -0.00001 0.95356 D38 3.06754 -0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02054 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11901 D42 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00000 -0.00000 -0.04910 D49 3.13922 0.00000 0.00000 -0.00000 -0.00000 3.13921 D50 2.02708 -0.00000 0.00000 -0.00001 -0.00001 2.02707 D51 -1.06780 -0.00000 0.00000 -0.00001 -0.00001 -1.06780 D52 -2.15168 0.00000 0.00000 -0.00001 -0.00001 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 0.00001 0.00001 -1.12103 D58 0.97821 -0.00000 0.00000 0.00001 0.00001 0.97822 D59 3.07717 -0.00000 0.00000 0.00001 0.00001 3.07717 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10016 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 0.00000 0.00000 -0.00001 -0.00001 2.33915 D64 -0.80060 0.00000 0.00000 -0.00001 -0.00001 -0.80061 D65 -1.81222 0.00000 0.00000 -0.00001 -0.00001 -1.81223 D66 1.33120 0.00000 0.00000 -0.00001 -0.00001 1.33119 D67 0.27659 0.00000 0.00000 -0.00001 -0.00001 0.27658 D68 -2.86317 0.00000 0.00000 -0.00001 -0.00001 -2.86318 D69 -0.01428 -0.00000 0.00000 0.00002 0.00002 -0.01427 D70 3.14128 -0.00000 0.00000 0.00002 0.00002 3.14130 D71 3.09600 0.00000 0.00000 0.00001 0.00001 3.09601 D72 -0.03162 0.00000 0.00000 0.00001 0.00001 -0.03161 D73 2.84878 0.00000 0.00000 0.00007 0.00007 2.84885 D74 -0.29227 0.00000 0.00000 0.00006 0.00006 -0.29220 D75 -0.30745 0.00000 0.00000 0.00007 0.00007 -0.30739 D76 2.83468 0.00000 0.00000 0.00006 0.00006 2.83475 D77 3.12862 0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00001 0.00001 -0.03685 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00001 0.00001 3.10420 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00001 0.00001 3.13736 D87 -3.11091 0.00000 0.00000 -0.00001 -0.00001 -3.11092 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00001 -0.00001 0.01071 D92 -3.12742 -0.00000 0.00000 -0.00001 -0.00001 -3.12743 D93 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00001 0.00001 0.02884 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D105 -0.03498 -0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 0.00001 0.00001 -3.13113 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00001 -0.00001 0.01478 D112 -3.12440 0.00000 0.00000 -0.00001 -0.00001 -3.12441 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 0.00001 0.00001 -0.00147 D115 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00001 -0.00001 0.00201 D121 3.13170 0.00000 0.00000 -0.00001 -0.00001 3.13169 D122 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00001 -0.00001 -0.00982 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.332806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998053 7.959895 6.679564 2 9 0 -2.064863 10.775456 2.823042 3 9 0 2.419975 9.554915 0.018282 4 8 0 1.044844 8.400293 4.454244 5 7 0 1.092560 11.115111 5.123289 6 7 0 2.056461 10.808945 6.015547 7 7 0 2.800385 12.353838 4.535336 8 7 0 -0.522657 7.364127 6.467379 9 7 0 3.819507 4.317016 11.938782 10 6 0 3.054237 11.580020 5.621905 11 6 0 1.557290 12.026504 4.245350 12 6 0 -0.153850 10.397629 5.125025 13 6 0 -0.095308 9.165680 4.178131 14 6 0 -1.388816 8.304637 4.352363 15 6 0 -1.360957 7.081309 3.429158 16 6 0 -1.512524 7.859449 5.780988 17 6 0 -2.201503 7.289113 8.044158 18 6 0 -0.883914 7.042043 7.755067 19 6 0 3.024897 4.784652 11.230586 20 6 0 0.118502 6.472696 8.662169 21 6 0 -0.083114 6.450197 10.049404 22 6 0 0.864702 5.895705 10.894649 23 6 0 2.044318 5.357258 10.361262 24 6 0 2.261055 5.385506 8.977198 25 6 0 1.304659 5.939029 8.139587 26 6 0 0.032414 9.655114 2.744642 27 6 0 1.175286 9.360371 2.002072 28 6 0 1.310904 9.852723 0.711467 29 6 0 0.338029 10.644851 0.116709 30 6 0 -0.807289 10.946587 0.847586 31 6 0 -0.939695 10.451093 2.135421 32 1 0 4.000603 11.588788 6.144539 33 1 0 0.960593 12.413025 3.431077 34 1 0 0.909672 8.007574 5.336205 35 1 0 -2.252724 8.928876 4.106261 36 1 0 -2.738876 7.090596 8.960643 37 1 0 -0.979813 6.890148 10.475568 38 1 0 0.707501 5.883308 11.968440 39 1 0 3.177473 4.971103 8.569290 40 1 0 1.464494 5.958377 7.066831 41 1 0 1.957821 8.757764 2.446340 42 1 0 0.481276 11.014221 -0.893019 43 1 0 -1.600130 11.560962 0.433729 44 1 0 -0.963098 11.069058 4.832425 45 1 0 -0.321226 10.070230 6.152897 46 1 0 -0.468343 6.485580 3.631290 47 1 0 -2.245138 6.457312 3.585043 48 1 0 -1.336923 7.394323 2.382041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865285 0.000000 3 F 8.733373 5.428644 0.000000 4 O 4.635841 4.239399 4.785593 0.000000 5 N 5.395414 3.921202 5.500668 2.796450 0.000000 6 N 5.840044 5.213303 6.137745 3.043458 1.348690 7 N 7.584612 5.393875 5.327519 4.326548 2.190160 8 N 2.554907 5.224631 7.419535 2.753800 4.299463 9 N 9.349282 12.626717 13.095518 8.966059 10.005062 10 C 7.131211 5.889495 5.991989 3.938497 2.076761 11 C 6.573725 4.087551 4.972031 3.668193 1.348106 12 C 4.055691 3.015601 5.780447 2.424080 1.438166 13 C 4.017090 2.882151 4.876730 1.400715 2.470756 14 C 2.850325 2.983423 5.903757 2.437669 3.827573 15 C 3.743947 3.809145 5.661118 2.928891 5.016112 16 C 1.739059 4.190182 7.179689 2.931363 4.221180 17 C 1.716554 6.279595 9.534496 4.965982 5.832717 18 C 2.543372 6.297451 8.779981 4.057140 5.236658 19 C 8.189622 11.510091 12.199882 7.931727 9.005982 20 C 3.981884 7.574710 9.461165 4.720209 5.918148 21 C 4.704454 8.651908 10.794821 6.031665 6.885509 22 C 6.078545 9.876496 11.580331 6.912614 7.784774 23 C 6.764180 10.152192 11.168647 6.719514 7.841879 24 C 6.290057 9.254122 9.882885 5.570029 7.003311 25 C 4.972816 7.937907 8.959585 4.439266 5.994569 26 C 5.247963 2.379052 3.625400 2.349964 2.985543 27 C 6.423163 3.629742 2.350005 2.636648 3.581614 28 C 7.600532 4.087296 1.341356 4.023521 4.594069 29 C 7.836422 3.621489 2.352052 4.934758 5.084910 30 C 6.908816 2.348021 3.611057 4.787691 4.681823 31 C 5.576033 1.357954 4.070970 3.677107 3.674009 32 H 7.901664 6.963026 6.645754 4.664772 3.118338 33 H 6.786304 3.493526 4.684630 4.141978 2.136722 34 H 4.132458 4.777554 5.740696 0.974862 3.120187 35 H 2.848917 2.256503 6.240002 3.357745 4.123699 36 H 2.454826 7.190454 10.613785 6.028223 6.752918 37 H 4.430271 8.650672 11.314344 6.529634 7.126846 38 H 6.783477 10.735802 12.618223 7.931719 8.624159 39 H 7.116254 9.705255 9.731643 5.765506 7.346469 40 H 4.906157 7.326005 7.970575 3.600648 5.523367 41 H 6.566390 4.516080 2.597018 2.234500 3.670398 42 H 8.875734 4.510980 2.592026 5.978583 6.048125 43 H 7.343863 2.557696 4.511992 5.757626 5.425988 44 H 4.149681 2.310349 6.075672 3.361124 2.076645 45 H 3.449101 3.824336 6.738934 2.745953 2.037317 46 H 4.226703 4.648137 5.551309 2.575484 5.108330 47 H 3.521463 4.388567 6.639293 3.918504 5.933087 48 H 4.641975 3.486609 4.936578 3.313430 5.221216 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.326981 6.298620 0.000000 9 N 8.963157 10.974521 7.620730 0.000000 10 C 1.321011 1.357890 5.593099 9.656076 0.000000 11 C 2.205724 1.317773 5.567886 11.123971 2.082091 12 C 2.418199 3.591935 3.337673 9.959352 3.454963 13 C 3.272083 4.321688 2.944296 9.953041 4.222933 14 C 4.572490 5.829144 2.471454 10.029033 5.663974 15 C 5.680090 6.807346 3.164415 10.338870 6.673866 16 C 4.635967 6.352351 1.302426 8.882444 5.892645 17 C 5.885128 7.936130 2.304427 7.762346 7.204304 18 C 5.085399 7.221904 1.375640 6.859404 6.375943 19 C 8.026619 10.107886 6.475104 1.162596 8.811084 20 C 5.437219 7.668838 2.454147 5.392642 6.629216 21 C 6.312564 8.577441 3.722817 4.832252 7.467316 22 C 7.026084 9.267967 4.866390 3.509037 8.056509 23 C 6.971820 9.135928 5.077323 2.592676 7.886965 24 C 6.182793 8.281224 4.238299 3.513036 7.089368 25 C 5.365895 7.508501 2.857668 4.836245 6.420322 26 C 4.015833 4.260442 4.406302 11.285813 4.595142 27 C 4.356927 4.244905 5.177544 11.452752 4.643328 28 C 5.440907 4.805841 6.533420 12.766744 5.489551 29 C 6.146237 5.339298 7.199649 13.853649 6.209631 30 C 5.909977 5.347445 6.670615 13.724907 6.173066 31 C 4.915322 4.834070 5.335648 12.505311 5.420475 32 H 2.098686 2.148338 6.197730 9.299716 1.081124 33 H 3.233185 2.146562 6.075404 12.087175 3.142766 34 H 3.102307 4.806891 1.935237 8.104405 4.176501 35 H 5.074358 6.119509 3.319104 10.931131 6.122874 36 H 6.744996 8.829976 3.347060 7.718449 8.053711 37 H 6.668412 8.912248 4.061924 5.638748 7.862984 38 H 7.843375 10.074669 5.828189 3.484068 8.845237 39 H 6.469827 8.421387 4.882167 3.491921 7.237407 40 H 4.998362 7.006781 2.506839 5.654738 6.018136 41 H 4.117804 4.243297 4.925825 10.643898 4.387650 42 H 7.088838 6.053089 8.276867 14.854342 7.027411 43 H 6.715123 6.067649 7.428278 14.636033 6.969984 44 H 3.253486 3.987823 4.073521 10.907048 4.125936 45 H 2.493584 4.192353 2.731751 9.149951 3.735662 46 H 5.545340 6.777782 2.969545 9.597018 6.505724 47 H 6.583906 7.818528 3.478092 10.542569 7.646851 48 H 6.031340 6.808142 4.165805 11.286713 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304529 1.554906 0.000000 14 C 4.747977 2.550051 1.563622 0.000000 15 C 5.799767 3.915488 2.550966 1.532846 0.000000 16 C 5.398730 2.952733 2.506769 1.501487 2.481850 17 C 7.141592 4.730443 4.785784 3.914218 4.695522 18 C 6.566768 4.325514 4.233935 3.664350 4.352310 19 C 10.168177 8.881882 8.869398 8.898377 9.239731 20 C 7.240386 5.290620 5.234929 4.919597 5.472076 21 C 8.214205 6.311635 6.468837 6.131890 6.771916 22 C 9.070808 7.388730 7.531665 7.326855 7.879897 23 C 9.062032 7.593119 7.570548 7.521989 7.913427 24 C 8.184652 6.767007 6.547764 6.575103 6.839259 25 C 7.230924 5.576194 5.297577 5.214784 5.531587 26 C 3.193880 2.500450 1.520115 2.535439 3.005747 27 C 3.505210 3.548992 2.527360 3.634978 3.696380 28 C 4.156244 4.682085 3.803580 4.789696 4.712263 29 C 4.521200 5.038482 4.344062 5.138031 5.153417 30 C 4.278114 4.361745 3.843315 4.427362 4.680965 31 C 3.628865 3.091625 2.556939 3.118304 3.634097 32 H 3.125426 4.440467 5.149242 6.560745 7.512455 33 H 1.080966 2.858893 3.495464 4.821550 5.815221 34 H 4.214401 2.624507 1.921544 2.517784 3.106534 35 H 4.912317 2.756880 2.171563 1.093882 2.160375 36 H 8.065619 5.686017 5.845241 4.953059 5.700533 37 H 8.463726 6.450810 6.754118 6.297754 7.059300 38 H 9.904904 8.243382 8.491607 8.262083 8.867529 39 H 8.432090 7.239327 6.898395 7.053078 7.174349 40 H 6.692647 5.108483 4.589593 4.584173 4.740972 41 H 3.752536 3.784662 2.716769 3.877916 3.845871 42 H 5.346528 6.082798 5.428270 6.192990 6.127221 43 H 4.971367 5.045129 4.692804 5.099412 5.394172 44 H 2.759296 1.091473 2.191805 2.837907 4.246127 45 H 3.315805 1.091661 2.183793 2.738428 4.175337 46 H 5.931450 4.199318 2.760638 2.162449 1.092021 47 H 6.775719 4.719230 3.508387 2.175932 1.093366 48 H 5.771092 4.235973 2.811628 2.171068 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729210 6.613691 5.696829 0.000000 20 C 3.589503 2.535922 1.466912 4.230058 0.000000 21 C 4.716840 3.035188 2.501109 3.718731 1.401991 22 C 5.971351 4.412312 3.772099 2.452291 2.423572 23 C 6.315932 5.208458 4.266767 1.430083 2.799980 24 C 5.529561 4.940517 3.758797 2.454025 2.423171 25 C 4.145783 3.758324 2.480796 3.721032 1.401734 26 C 3.851057 6.218780 5.724697 10.231696 6.719548 27 C 4.874145 7.224931 6.535434 10.465359 7.335690 28 C 6.135546 8.525108 7.894900 11.801482 8.721242 29 C 6.577771 8.975225 8.533340 12.848326 9.512095 30 C 5.862271 8.192167 7.935025 12.667351 9.052099 31 C 4.509424 6.819344 6.573063 11.425786 7.716597 32 H 6.665935 7.782151 6.864779 8.550798 6.898084 33 H 5.689766 7.585107 7.137685 11.103413 7.959959 34 H 2.467145 4.186718 3.162293 7.043091 3.747511 35 H 2.120443 4.265967 4.329845 9.786924 5.693139 36 H 3.493606 1.080797 2.212838 6.609925 2.938622 37 H 4.823112 2.750173 2.726425 4.587033 2.160783 38 H 6.864271 5.083167 4.650568 2.668670 3.409653 39 H 6.173592 5.880673 4.631050 2.672179 3.408916 40 H 3.759002 4.020642 2.676382 4.598842 2.149726 41 H 4.895931 7.126884 6.261129 9.699858 6.873220 42 H 7.646581 10.047232 9.614122 13.865762 10.585777 43 H 6.504003 8.748084 8.633399 13.560287 9.826056 44 H 3.391641 5.112422 4.976440 9.815005 6.079748 45 H 2.538711 3.853170 3.471812 8.057097 4.408181 46 H 2.756634 4.808630 4.181853 8.534940 5.065007 47 H 2.706453 4.536244 4.425375 9.435327 5.600379 48 H 3.435115 5.728712 5.403584 10.204538 6.512116 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411998 1.402113 0.000000 24 C 2.788964 2.426257 1.401216 0.000000 25 C 2.415493 2.790306 2.412756 1.386605 0.000000 26 C 7.977744 9.013794 8.973975 7.876620 6.673330 27 C 8.649407 9.548733 9.308930 8.101285 7.027902 28 C 10.035813 10.934088 10.670785 9.443576 8.396071 29 C 10.790316 11.789647 11.654224 10.481747 9.351241 30 C 10.267201 11.368837 11.396591 10.316538 9.094462 31 C 8.909099 10.036508 10.125016 9.094772 7.838741 32 H 7.637397 8.050380 7.774302 7.037804 6.570244 33 H 8.969220 9.909065 9.949160 9.046363 8.012557 34 H 5.062143 5.946286 5.793340 4.685969 3.506258 35 H 6.794999 8.062300 8.387256 7.526998 6.153200 36 H 2.940848 4.260742 5.276850 5.282700 4.283738 37 H 1.085930 2.137003 3.392372 3.874569 3.402976 38 H 2.151542 1.085308 2.155651 3.407179 3.875541 39 H 3.874259 3.407505 2.155068 1.085330 2.151502 40 H 3.395986 3.875032 3.398650 2.147602 1.084771 41 H 8.203467 8.986669 8.614924 7.356370 6.386310 42 H 11.869519 12.856724 12.692643 11.500923 10.393436 43 H 10.994656 12.149131 12.260663 11.226570 9.971167 44 H 7.023184 8.176491 8.499250 7.738027 6.511316 45 H 5.323919 6.427854 6.746721 6.049090 4.863873 46 H 6.429763 7.408195 7.271802 6.102337 4.875141 47 H 6.816331 7.963470 8.094857 7.108437 5.797720 48 H 7.826357 8.919501 8.902269 7.776688 6.499628 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388413 0.000000 30 C 2.443732 2.789180 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729631 2.396939 1.386205 32 H 5.571797 5.487102 6.306082 7.116193 7.182336 33 H 2.989780 3.377402 3.751552 3.807763 3.456916 34 H 3.193770 3.607915 4.995374 5.875810 5.633245 35 H 2.757406 4.045375 5.007751 5.056986 4.096267 36 H 7.272927 8.300256 9.595778 10.015750 9.188111 37 H 8.272658 9.085516 10.457624 11.096868 10.449043 38 H 9.988029 10.565855 11.951560 12.777807 12.312789 39 H 8.109123 8.148790 9.437144 10.568822 10.545589 40 H 5.864983 6.108108 7.455210 8.457905 8.289888 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405646 2.147496 1.084668 2.166722 43 H 3.411419 3.873660 3.386641 2.167077 1.085049 44 H 2.710927 3.937410 4.861363 4.910282 3.989764 45 H 3.451606 4.469093 5.685096 6.099211 5.399127 46 H 3.329090 3.690567 4.798826 5.504730 5.269200 47 H 4.014904 4.757399 5.694883 6.019765 5.451116 48 H 2.667909 3.212618 3.980645 4.301527 3.905592 31 32 33 34 35 31 C 0.000000 32 H 6.463275 0.000000 33 H 3.023077 4.157392 0.000000 34 H 4.431248 4.799203 4.800011 0.000000 35 H 2.815209 7.094632 4.787544 3.516008 0.000000 36 H 7.817522 8.578155 8.520001 5.223916 5.213505 37 H 9.068627 8.101825 9.159269 5.588546 6.807700 38 H 10.966594 8.792886 10.751178 6.967060 8.936010 39 H 9.400853 7.095824 9.311176 4.981558 8.066575 40 H 7.091080 6.243716 7.425301 2.738996 5.604154 41 H 3.370406 5.085698 3.914729 3.164288 4.529162 42 H 3.392303 7.889424 4.569924 6.930129 6.067638 43 H 2.136291 7.998896 4.033287 6.554384 4.565222 44 H 2.766995 5.160435 2.733242 3.624051 2.602081 45 H 4.082606 4.580861 3.813142 2.537054 3.036789 46 H 4.264397 7.233991 6.100536 2.668731 3.062566 47 H 4.444758 8.478935 6.765422 3.927176 2.525937 48 H 3.092322 7.761386 5.618401 3.761695 2.483240 36 37 38 39 40 36 H 0.000000 37 H 2.330125 0.000000 38 H 4.730952 2.467676 0.000000 39 H 6.296713 4.959804 4.299663 0.000000 40 H 4.747290 4.296781 4.960288 2.483222 0.000000 41 H 8.202107 8.751354 10.024779 7.301840 5.424838 42 H 11.084172 12.181443 13.848992 11.546604 9.480901 43 H 9.694801 11.092332 13.061795 11.508218 9.207547 44 H 6.001977 7.022010 8.978063 8.263991 6.083159 45 H 4.754649 5.406676 7.239416 6.639348 4.575085 46 H 5.824377 6.875277 8.441175 6.322141 3.977027 47 H 5.435247 7.019098 8.906678 7.513738 5.112059 48 H 6.733181 8.117075 9.917756 8.033294 5.644212 41 42 43 44 45 41 H 0.000000 42 H 4.292215 0.000000 43 H 4.956566 2.528129 0.000000 44 H 4.423489 5.905077 4.471723 0.000000 45 H 4.544798 7.154024 6.047045 1.775754 0.000000 46 H 3.528909 6.471455 6.104493 4.764008 4.385186 47 H 4.924793 6.946351 6.032749 4.946493 4.832027 48 H 3.566293 5.209178 4.607178 4.432585 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772249 1.774840 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740530 0.0660921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2723731328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2180113666 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000032 0.000000 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000679 0.000000101 -0.000000327 2 9 -0.000000977 -0.000000595 -0.000000348 3 9 0.000000947 0.000000980 0.000000569 4 8 0.000001580 0.000002277 -0.000005389 5 7 -0.000002343 0.000000063 0.000001387 6 7 -0.000000167 0.000000051 0.000001328 7 7 -0.000001069 0.000001317 0.000001700 8 7 0.000000354 0.000000071 -0.000000459 9 7 -0.000000921 0.000000590 -0.000000127 10 6 -0.000001945 0.000001183 -0.000000263 11 6 0.000000333 -0.000000010 -0.000001434 12 6 -0.000000468 0.000001748 0.000000350 13 6 0.000001199 0.000000890 0.000000395 14 6 0.000000987 -0.000000798 -0.000000787 15 6 0.000000980 -0.000000102 -0.000001265 16 6 -0.000002168 -0.000001299 -0.000000510 17 6 -0.000000664 -0.000002283 -0.000001127 18 6 -0.000000743 -0.000000137 0.000000441 19 6 0.000000664 0.000000209 0.000001633 20 6 -0.000000495 0.000000088 0.000000709 21 6 -0.000000510 -0.000000836 -0.000000029 22 6 -0.000001496 0.000000187 -0.000000100 23 6 0.000000051 -0.000000130 0.000000397 24 6 0.000000705 -0.000000168 -0.000000140 25 6 0.000000819 -0.000000118 -0.000000570 26 6 0.000000277 -0.000000526 0.000000034 27 6 0.000000690 0.000000052 0.000000226 28 6 0.000000336 0.000001157 0.000000123 29 6 0.000000653 0.000000100 -0.000000015 30 6 -0.000000073 0.000000047 0.000000044 31 6 0.000001219 0.000000123 -0.000000378 32 1 -0.000001458 0.000000927 0.000000993 33 1 -0.000000226 0.000000301 0.000001639 34 1 -0.000000899 -0.000001719 0.000004678 35 1 -0.000000168 -0.000000252 -0.000000577 36 1 -0.000000233 -0.000001427 -0.000001262 37 1 -0.000000701 -0.000000661 -0.000000461 38 1 -0.000000619 -0.000000272 -0.000000384 39 1 0.000000117 0.000000793 0.000000586 40 1 0.000000319 0.000000144 -0.000000088 41 1 0.000000652 0.000001015 0.000000452 42 1 0.000001210 0.000000558 0.000000564 43 1 0.000000630 -0.000000292 -0.000000240 44 1 -0.000000236 -0.000000867 -0.000000414 45 1 -0.000000218 -0.000000808 -0.000000021 46 1 0.000001309 -0.000000252 -0.000000419 47 1 0.000001029 -0.000000681 -0.000000937 48 1 0.000001058 -0.000000740 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 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 0.000005057 RMS 0.000000485 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 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= 1.37D-10 DEPred=-4.33D-12 R=-3.17D+01 Trust test=-3.17D+01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00016 0.00236 0.00353 0.00369 0.00455 Eigenvalues --- 0.00725 0.00844 0.01051 0.01443 0.01503 Eigenvalues --- 0.01790 0.01907 0.01936 0.01994 0.02103 Eigenvalues --- 0.02136 0.02152 0.02162 0.02174 0.02188 Eigenvalues --- 0.02197 0.02214 0.02231 0.02245 0.02287 Eigenvalues --- 0.02302 0.02339 0.02356 0.02385 0.02445 Eigenvalues --- 0.02501 0.02709 0.03090 0.03534 0.04547 Eigenvalues --- 0.04661 0.04983 0.05192 0.05416 0.05586 Eigenvalues --- 0.05681 0.05717 0.05995 0.06972 0.07198 Eigenvalues --- 0.07738 0.07877 0.08800 0.09217 0.12422 Eigenvalues --- 0.13489 0.15338 0.15672 0.15890 0.15950 Eigenvalues --- 0.15982 0.15998 0.16005 0.16013 0.16029 Eigenvalues --- 0.16119 0.16127 0.16185 0.17436 0.18773 Eigenvalues --- 0.19158 0.19637 0.20936 0.21440 0.22019 Eigenvalues --- 0.22303 0.22560 0.23035 0.23255 0.23724 Eigenvalues --- 0.23808 0.24249 0.24389 0.24530 0.24988 Eigenvalues --- 0.25032 0.25327 0.25471 0.26225 0.26941 Eigenvalues --- 0.28090 0.28622 0.29419 0.29865 0.31639 Eigenvalues --- 0.32769 0.33641 0.34629 0.36009 0.37653 Eigenvalues --- 0.39129 0.40487 0.41087 0.41166 0.42622 Eigenvalues --- 0.44138 0.44673 0.45275 0.46136 0.46270 Eigenvalues --- 0.47110 0.47281 0.47408 0.47521 0.48507 Eigenvalues --- 0.48741 0.49012 0.49654 0.49810 0.50388 Eigenvalues --- 0.50436 0.51208 0.52146 0.52203 0.54079 Eigenvalues --- 0.54855 0.56940 0.58544 0.59538 0.61326 Eigenvalues --- 0.61983 0.62358 0.63013 0.64324 0.65670 Eigenvalues --- 0.66227 0.67555 0.69554 0.73948 0.78317 Eigenvalues --- 0.93301 1.33323 1.45837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.95862239D-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= 1.62110345D-04 Quartic linear search produced a step of -0.94415. Iteration 1 RMS(Cart)= 0.00011678 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 3.28635 -0.00000 -0.00000 -0.00001 -0.00001 3.28634 R2 3.24382 0.00000 -0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00001 0.00001 0.00002 0.00003 1.84225 R7 2.54866 0.00000 0.00000 0.00000 0.00001 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.56604 -0.00000 -0.00000 0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59959 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 -0.00000 -0.00001 -0.00001 2.04272 R18 2.93835 0.00000 0.00000 0.00002 0.00002 2.93837 R19 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 -0.00001 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00001 -0.00001 2.06577 R29 2.59151 -0.00000 -0.00000 0.00000 0.00000 2.59152 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77207 R32 2.70246 0.00000 0.00000 -0.00000 0.00000 2.70247 R33 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R34 2.64889 0.00000 0.00000 -0.00000 0.00000 2.64890 R35 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R36 2.05211 0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64791 0.00000 0.00000 -0.00000 -0.00000 2.64791 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 -0.00000 0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63004 R49 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56260 A2 1.86043 -0.00000 -0.00001 -0.00000 -0.00001 1.86042 A3 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 -0.00000 -0.00002 -0.00002 2.10056 A5 2.26117 0.00000 0.00000 0.00002 0.00002 2.26119 A6 1.78255 -0.00000 -0.00000 0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 -0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14819 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 0.00000 -0.00000 2.14363 A14 2.21138 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 0.00000 0.00000 -0.00001 -0.00001 1.94109 A16 1.91278 0.00000 0.00000 0.00002 0.00003 1.91280 A17 1.85838 -0.00000 -0.00000 -0.00002 -0.00002 1.85836 A18 1.93056 -0.00000 -0.00000 0.00001 0.00001 1.93056 A19 1.91935 -0.00000 -0.00001 -0.00001 -0.00001 1.91934 A20 1.89993 0.00000 0.00001 0.00001 0.00001 1.89995 A21 1.92148 0.00000 0.00000 -0.00001 -0.00001 1.92147 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 0.00001 0.00001 1.91484 A25 1.89899 0.00000 0.00000 -0.00000 0.00000 1.89900 A26 1.93038 -0.00000 -0.00001 -0.00000 -0.00001 1.93037 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93621 A28 1.91500 0.00000 0.00001 -0.00001 -0.00000 1.91500 A29 1.89021 -0.00000 -0.00000 0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 -0.00000 0.00000 -0.00000 1.89462 A33 1.91638 0.00000 -0.00000 0.00000 0.00000 1.91639 A34 1.93361 0.00000 -0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00001 -0.00001 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 0.00000 -0.00000 1.98109 A40 2.14704 0.00000 0.00000 0.00001 0.00001 2.14706 A41 2.15505 0.00000 -0.00000 -0.00001 -0.00001 2.15504 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00001 -0.00000 2.11199 A44 2.24384 -0.00000 -0.00000 0.00000 0.00000 2.24384 A45 1.99046 -0.00000 -0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 0.00001 0.00001 2.20946 A48 2.11744 -0.00000 -0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 -0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00001 -0.00000 2.08005 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 -0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09771 A66 2.09785 -0.00000 -0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 -0.00000 0.00000 0.00000 2.08447 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A77 2.12200 0.00000 0.00000 0.00000 0.00001 2.12201 A78 2.08173 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A79 2.12207 -0.00000 -0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 -0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 -0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14469 A85 3.14224 -0.00000 -0.00001 0.00003 0.00002 3.14227 D1 -0.00077 -0.00000 -0.00001 -0.00000 -0.00002 -0.00079 D2 -3.14070 -0.00000 -0.00001 0.00001 0.00000 -3.14070 D3 0.00838 0.00000 0.00002 0.00000 0.00002 0.00840 D4 -3.10464 0.00000 0.00001 -0.00000 0.00001 -3.10463 D5 1.18929 -0.00000 0.00000 0.00007 0.00008 1.18936 D6 -0.92880 -0.00000 0.00000 0.00007 0.00007 -0.92873 D7 -3.03233 0.00000 0.00001 0.00007 0.00008 -3.03225 D8 0.01233 0.00000 0.00001 0.00001 0.00001 0.01234 D9 3.04807 0.00000 -0.00001 -0.00006 -0.00007 3.04800 D10 -0.01515 -0.00000 -0.00001 -0.00002 -0.00003 -0.01518 D11 3.12938 0.00000 0.00001 0.00002 0.00003 3.12941 D12 -3.03822 -0.00000 0.00001 0.00006 0.00007 -3.03816 D13 0.10631 0.00000 0.00003 0.00010 0.00013 0.10643 D14 -1.58724 0.00000 -0.00000 -0.00014 -0.00014 -1.58738 D15 2.55584 0.00000 -0.00000 -0.00016 -0.00016 2.55568 D16 0.50358 -0.00000 -0.00001 -0.00017 -0.00018 0.50340 D17 1.42503 -0.00000 -0.00002 -0.00023 -0.00025 1.42479 D18 -0.71508 0.00000 -0.00002 -0.00025 -0.00026 -0.71534 D19 -2.76734 -0.00000 -0.00003 -0.00025 -0.00028 -2.76762 D20 -0.00606 0.00000 -0.00000 0.00001 0.00001 -0.00605 D21 3.12778 -0.00000 0.00000 -0.00001 -0.00001 3.12777 D22 -0.00259 -0.00000 -0.00000 -0.00002 -0.00002 -0.00261 D23 -3.13629 -0.00000 -0.00001 -0.00000 -0.00001 -3.13630 D24 0.01046 0.00000 0.00001 0.00002 0.00003 0.01049 D25 -3.13421 -0.00000 -0.00001 -0.00002 -0.00003 -3.13424 D26 -0.00715 0.00000 0.00001 0.00000 0.00001 -0.00714 D27 3.13277 0.00000 0.00000 -0.00001 -0.00001 3.13276 D28 0.01400 0.00000 0.00001 -0.00000 0.00001 0.01400 D29 -3.14047 0.00000 0.00001 0.00001 0.00002 -3.14045 D30 0.88131 -0.00000 -0.00000 -0.00009 -0.00009 0.88121 D31 3.00776 0.00000 0.00000 -0.00009 -0.00009 3.00768 D32 -1.16144 -0.00000 -0.00000 -0.00009 -0.00009 -1.16153 D33 3.01113 -0.00000 0.00000 -0.00006 -0.00006 3.01107 D34 -1.14560 0.00000 0.00000 -0.00006 -0.00006 -1.14565 D35 0.96839 -0.00000 -0.00000 -0.00006 -0.00006 0.96833 D36 -1.17290 -0.00000 0.00000 -0.00006 -0.00005 -1.17295 D37 0.95356 0.00000 0.00001 -0.00005 -0.00005 0.95351 D38 3.06754 -0.00000 0.00000 -0.00005 -0.00005 3.06749 D39 -1.02054 0.00000 0.00000 -0.00001 -0.00000 -1.02054 D40 1.09888 0.00000 0.00000 -0.00001 -0.00000 1.09888 D41 -3.11901 0.00000 0.00000 -0.00001 -0.00000 -3.11901 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00001 -0.00001 1.04567 D46 -3.11809 -0.00000 0.00000 -0.00001 -0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00001 -0.00001 -1.05280 D48 -0.04910 -0.00000 0.00000 0.00002 0.00002 -0.04907 D49 3.13921 -0.00000 0.00000 0.00002 0.00002 3.13923 D50 2.02707 0.00000 0.00001 0.00001 0.00002 2.02709 D51 -1.06780 -0.00000 0.00001 0.00000 0.00001 -1.06779 D52 -2.15168 -0.00000 0.00001 0.00001 0.00002 -2.15166 D53 1.03663 -0.00000 0.00000 0.00001 0.00002 1.03664 D54 0.99809 0.00000 -0.00000 0.00000 0.00000 0.99810 D55 3.09734 0.00000 -0.00000 0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 -0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 -0.00001 0.00001 0.00000 -1.12102 D58 0.97822 -0.00000 -0.00001 0.00000 -0.00000 0.97822 D59 3.07717 -0.00000 -0.00001 0.00001 0.00000 3.07718 D60 3.08378 0.00000 -0.00000 0.00000 0.00000 3.08378 D61 -1.10016 0.00000 -0.00000 0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 -0.00000 0.00000 0.00000 0.99879 D63 2.33915 -0.00000 0.00001 -0.00009 -0.00008 2.33907 D64 -0.80061 0.00000 0.00001 -0.00007 -0.00006 -0.80067 D65 -1.81223 -0.00000 0.00001 -0.00009 -0.00008 -1.81232 D66 1.33119 0.00000 0.00001 -0.00008 -0.00006 1.33113 D67 0.27658 -0.00000 0.00001 -0.00009 -0.00008 0.27650 D68 -2.86318 0.00000 0.00001 -0.00007 -0.00006 -2.86324 D69 -0.01427 -0.00000 -0.00002 -0.00000 -0.00002 -0.01428 D70 3.14130 -0.00000 -0.00002 -0.00001 -0.00003 3.14127 D71 3.09601 -0.00000 -0.00001 0.00000 -0.00001 3.09600 D72 -0.03161 -0.00000 -0.00001 -0.00001 -0.00002 -0.03163 D73 2.84885 -0.00000 -0.00006 0.00015 0.00009 2.84893 D74 -0.29220 -0.00000 -0.00006 0.00015 0.00009 -0.29212 D75 -0.30739 -0.00000 -0.00006 0.00016 0.00010 -0.30729 D76 2.83475 -0.00000 -0.00006 0.00016 0.00010 2.83485 D77 3.12862 0.00000 0.00000 0.00001 0.00001 3.12863 D78 -0.03685 -0.00000 -0.00001 0.00002 0.00001 -0.03684 D79 -0.01351 0.00000 -0.00000 0.00001 0.00001 -0.01350 D80 3.10420 -0.00000 -0.00001 0.00002 0.00001 3.10421 D81 -3.13201 0.00000 0.00000 -0.00001 -0.00001 -3.13202 D82 0.00313 -0.00000 -0.00000 -0.00001 -0.00001 0.00312 D83 0.01011 0.00000 0.00000 -0.00001 -0.00001 0.01011 D84 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13795 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00001 0.00699 D86 3.13736 -0.00000 -0.00001 -0.00000 -0.00001 3.13735 D87 -3.11092 0.00000 0.00001 -0.00001 -0.00000 -3.11092 D88 0.01945 0.00000 0.00000 -0.00001 -0.00000 0.01944 D89 3.14119 0.00000 0.00000 0.00000 0.00001 3.14120 D90 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D91 0.01071 0.00000 0.00001 -0.00000 0.00001 0.01072 D92 -3.12743 0.00000 0.00001 -0.00001 0.00000 -3.12743 D93 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 -0.00000 -0.00001 -0.00084 D95 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D98 -3.13533 0.00000 -0.00000 0.00000 0.00000 -3.13533 D99 3.13920 -0.00000 -0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 0.00000 0.00000 -3.09797 D102 0.02884 -0.00000 -0.00001 -0.00000 -0.00001 0.02883 D103 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00074 D104 3.12607 -0.00000 -0.00000 -0.00000 -0.00001 3.12606 D105 -0.03497 -0.00000 -0.00000 -0.00002 -0.00002 -0.03500 D106 3.09508 0.00000 0.00000 -0.00001 -0.00001 3.09507 D107 -3.13113 -0.00000 -0.00001 -0.00002 -0.00003 -3.13115 D108 -0.00107 -0.00000 -0.00000 -0.00001 -0.00002 -0.00109 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00001 0.00001 0.00002 0.01479 D112 -3.12441 0.00000 0.00001 0.00001 0.00002 -3.12439 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00001 -3.14104 D114 -0.00147 -0.00000 -0.00001 -0.00000 -0.00001 -0.00148 D115 -0.00185 -0.00000 -0.00000 -0.00001 -0.00001 -0.00186 D116 3.13771 -0.00000 -0.00001 -0.00000 -0.00001 3.13770 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00001 -0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00001 0.00000 0.00001 0.00201 D121 3.13169 0.00000 0.00001 0.00002 0.00002 3.13172 D122 0.00144 -0.00000 0.00000 0.00001 0.00001 0.00145 D123 -0.00982 0.00000 0.00001 0.00001 0.00002 -0.00980 D124 -3.14007 0.00000 0.00000 0.00001 0.00001 -3.14006 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000709 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-2.204586D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998036 7.960001 6.679595 2 9 0 -2.064926 10.775424 2.822999 3 9 0 2.419929 9.554905 0.018259 4 8 0 1.044832 8.400377 4.454259 5 7 0 1.092524 11.115124 5.123342 6 7 0 2.056272 10.809021 6.015792 7 7 0 2.800559 12.353575 4.535409 8 7 0 -0.522672 7.364127 6.467358 9 7 0 3.819553 4.317046 11.938740 10 6 0 3.054180 11.579922 5.622148 11 6 0 1.557479 12.026300 4.245294 12 6 0 -0.153913 10.397694 5.125003 13 6 0 -0.095339 9.165723 4.178123 14 6 0 -1.388826 8.304650 4.352353 15 6 0 -1.360926 7.081314 3.429162 16 6 0 -1.512537 7.859477 5.780983 17 6 0 -2.201486 7.289184 8.044172 18 6 0 -0.883910 7.042069 7.755060 19 6 0 3.024946 4.784673 11.230536 20 6 0 0.118516 6.472714 8.662150 21 6 0 -0.083115 6.450148 10.049383 22 6 0 0.864713 5.895662 10.894616 23 6 0 2.044357 5.357281 10.361223 24 6 0 2.261107 5.385589 8.977163 25 6 0 1.304699 5.939111 8.139562 26 6 0 0.032379 9.655130 2.744626 27 6 0 1.175251 9.360383 2.002059 28 6 0 1.310858 9.852718 0.711446 29 6 0 0.337980 10.644833 0.116679 30 6 0 -0.807342 10.946569 0.847552 31 6 0 -0.939741 10.451085 2.135391 32 1 0 4.000471 11.588693 6.144914 33 1 0 0.960932 12.412751 3.430883 34 1 0 0.909624 8.007612 5.336212 35 1 0 -2.252745 8.928864 4.106235 36 1 0 -2.738851 7.090693 8.960665 37 1 0 -0.979836 6.890042 10.475558 38 1 0 0.707501 5.883219 11.968404 39 1 0 3.177544 4.971238 8.569248 40 1 0 1.464545 5.958503 7.066808 41 1 0 1.957798 8.757800 2.446335 42 1 0 0.481232 11.014194 -0.893051 43 1 0 -1.600188 11.560930 0.433691 44 1 0 -0.963134 11.069134 4.832358 45 1 0 -0.321337 10.070297 6.152867 46 1 0 -0.468300 6.485606 3.631308 47 1 0 -2.245091 6.457294 3.585044 48 1 0 -1.336888 7.394310 2.382044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865247 0.000000 3 F 8.733353 5.428643 0.000000 4 O 4.635820 4.239393 4.785596 0.000000 5 N 5.395313 3.921284 5.500742 2.796390 0.000000 6 N 5.839827 5.213380 6.138034 3.043512 1.348694 7 N 7.584506 5.394057 5.327483 4.326308 2.190162 8 N 2.554904 5.224638 7.419521 2.753806 4.299443 9 N 9.349291 12.626736 13.095495 8.966053 10.005008 10 C 7.131012 5.889626 5.992206 3.938394 2.076761 11 C 6.573684 4.087718 4.971865 3.667942 1.348108 12 C 4.055630 3.015605 5.780467 2.424080 1.438164 13 C 4.017061 2.882147 4.876731 1.400713 2.470753 14 C 2.850333 2.983414 5.903738 2.437671 3.827569 15 C 3.744000 3.809134 5.661076 2.928895 5.016103 16 C 1.739056 4.190172 7.179677 2.931366 4.221146 17 C 1.716554 6.279583 9.534477 4.965965 5.832630 18 C 2.543374 6.297456 8.779965 4.057133 5.236602 19 C 8.189633 11.510107 12.199849 7.931714 9.005925 20 C 3.981890 7.574722 9.461145 4.720200 5.918093 21 C 4.704455 8.651948 10.794823 6.031672 6.885493 22 C 6.078547 9.876531 11.580324 6.912614 7.784747 23 C 6.764190 10.152206 11.168617 6.719502 7.841820 24 C 6.290071 9.254113 9.882833 5.570002 7.003220 25 C 4.972829 7.937892 8.959535 4.439236 5.994473 26 C 5.247938 2.379053 3.625399 2.349960 2.985596 27 C 6.423141 3.629743 2.350005 2.636647 3.581671 28 C 7.600509 4.087293 1.341357 4.023520 4.594145 29 C 7.836402 3.621489 2.352050 4.934757 5.084997 30 C 6.908795 2.348020 3.611057 4.787690 4.681910 31 C 5.576008 1.357956 4.070966 3.677103 3.674086 32 H 7.901416 6.963158 6.646075 4.664705 3.118338 33 H 6.786349 3.493735 4.684224 4.141677 2.136719 34 H 4.132402 4.777549 5.740711 0.974877 3.120160 35 H 2.848918 2.256491 6.239981 3.357743 4.123720 36 H 2.454823 7.190436 10.613764 6.028203 6.752817 37 H 4.430268 8.650738 11.314372 6.529658 7.126865 38 H 6.783475 10.735848 12.618227 7.931724 8.624149 39 H 7.116268 9.705227 9.731568 5.765465 7.346353 40 H 4.906176 7.325968 7.970503 3.600600 5.523242 41 H 6.566373 4.516081 2.597017 2.234506 3.670428 42 H 8.875717 4.510982 2.592017 5.978579 6.048210 43 H 7.343840 2.557694 4.511990 5.757621 5.426073 44 H 4.149676 2.310354 6.075653 3.361124 2.076660 45 H 3.448986 3.824308 6.738961 2.745965 2.037299 46 H 4.226755 4.648131 5.551270 2.575493 5.108305 47 H 3.521548 4.388555 6.639244 3.918507 5.933078 48 H 4.642021 3.486604 4.936529 3.313433 5.221227 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326911 6.298482 0.000000 9 N 8.963047 10.974218 7.620737 0.000000 10 C 1.321009 1.357890 5.592957 9.655801 0.000000 11 C 2.205726 1.317772 5.567805 11.123789 2.082089 12 C 2.418184 3.591935 3.337728 9.959404 3.454950 13 C 3.272138 4.321606 2.944310 9.953051 4.222918 14 C 4.572483 5.829086 2.471448 10.029031 5.663928 15 C 5.680115 6.807237 3.164379 10.338833 6.673816 16 C 4.635875 6.352257 1.302427 8.882453 5.892524 17 C 5.884903 7.935990 2.304425 7.762356 7.204073 18 C 5.085238 7.221742 1.375641 6.859409 6.375733 19 C 8.026497 10.107589 6.475109 1.162596 8.810805 20 C 5.437064 7.668629 2.454149 5.392645 6.628975 21 C 6.312417 8.577292 3.722831 4.832247 7.467102 22 C 7.025940 9.267776 4.866399 3.509032 8.056271 23 C 6.971684 9.135649 5.077327 2.592676 7.886688 24 C 6.182660 8.280882 4.238296 3.513044 7.089065 25 C 5.365751 7.508187 2.857660 4.836252 6.420032 26 C 4.015985 4.260438 4.406303 11.285812 4.595241 27 C 4.357155 4.244842 5.177536 11.452738 4.643465 28 C 5.441162 4.805849 6.533410 12.766728 5.489754 29 C 6.146464 5.339407 7.199645 13.853641 6.209857 30 C 5.910153 5.347607 6.670618 13.724910 6.173269 31 C 4.915458 4.834191 5.335653 12.505317 5.420623 32 H 2.098683 2.148335 6.197559 9.299355 1.081124 33 H 3.233183 2.146557 6.075349 12.087009 3.142759 34 H 3.102342 4.806695 1.935209 8.104402 4.176396 35 H 5.074350 6.119536 3.319105 10.931139 6.122871 36 H 6.744735 8.829830 3.347058 7.718466 8.053452 37 H 6.668273 8.912180 4.061948 5.638737 7.862815 38 H 7.843233 10.074513 5.828200 3.484057 8.845015 39 H 6.469706 8.420979 4.882157 3.491936 7.237080 40 H 4.998230 7.006416 2.506821 5.654746 6.017835 41 H 4.118036 4.243120 4.925818 10.643880 4.387734 42 H 7.089073 6.053213 8.276861 14.854327 7.027654 43 H 6.715275 6.067862 7.428280 14.636038 6.970193 44 H 3.253458 3.987901 4.073611 10.907128 4.125953 45 H 2.493497 4.192346 2.731812 9.150038 3.735605 46 H 5.545372 6.777603 2.969501 9.596966 6.505641 47 H 6.583903 7.818433 3.478047 10.542524 7.646789 48 H 6.031410 6.808065 4.165772 11.286668 6.877434 11 12 13 14 15 11 C 0.000000 12 C 2.520934 0.000000 13 C 3.304424 1.554917 0.000000 14 C 4.747931 2.550065 1.563621 0.000000 15 C 5.799660 3.915500 2.550964 1.532844 0.000000 16 C 5.398681 2.952746 2.506769 1.501489 2.481852 17 C 7.141538 4.730427 4.785770 3.914220 4.695537 18 C 6.566688 4.325541 4.233938 3.664350 4.352296 19 C 10.168000 8.881930 8.869403 8.898372 9.239690 20 C 7.240273 5.290661 5.234934 4.919596 5.472048 21 C 8.214163 6.311707 6.468864 6.131901 6.771890 22 C 9.070730 7.388797 7.531686 7.326860 7.879864 23 C 9.061868 7.593165 7.570552 7.521984 7.913388 24 C 8.184419 6.767027 6.547750 6.575089 6.839219 25 C 7.230705 5.576206 5.297559 5.214768 5.531551 26 C 3.193804 2.500460 1.520113 2.535429 3.005731 27 C 3.505042 3.549010 2.527359 3.634961 3.696346 28 C 4.156124 4.682098 3.803577 4.789677 4.712227 29 C 4.521183 5.038487 4.344060 5.138020 5.153397 30 C 4.278182 4.361745 3.843313 4.427356 4.680957 31 C 3.628926 3.091627 2.556936 3.118297 3.634088 32 H 3.125423 4.440451 5.149243 6.560696 7.512413 33 H 1.080961 2.858912 3.495320 4.821510 5.815088 34 H 4.214223 2.624541 1.921547 2.517753 3.106488 35 H 4.912357 2.756890 2.171560 1.093881 2.160374 36 H 8.065569 5.685989 5.845223 4.953061 5.700553 37 H 8.463764 6.450907 6.754166 6.297780 7.059286 38 H 9.904864 8.243461 8.491635 8.262091 8.867496 39 H 8.431791 7.239327 6.898366 7.053054 7.174303 40 H 6.692365 5.108467 4.589554 4.584147 4.740935 41 H 3.752279 3.784685 2.716774 3.877904 3.845840 42 H 5.346518 6.082800 5.428266 6.192980 6.127202 43 H 4.971493 5.045121 4.692798 5.099406 5.394169 44 H 2.759402 1.091472 2.191818 2.837955 4.246164 45 H 3.315831 1.091661 2.183792 2.738411 4.175325 46 H 5.931278 4.199333 2.760640 2.162451 1.092022 47 H 6.775640 4.719242 3.508385 2.175931 1.093365 48 H 5.770996 4.235985 2.811627 2.171067 1.093161 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227174 1.371371 0.000000 19 C 7.729217 6.613704 5.696835 0.000000 20 C 3.589508 2.535928 1.466914 4.230062 0.000000 21 C 4.716852 3.035185 2.501112 3.718733 1.401991 22 C 5.971359 4.412314 3.772101 2.452294 2.423573 23 C 6.315938 5.208470 4.266772 1.430084 2.799983 24 C 5.529564 4.940535 3.758802 2.454026 2.423173 25 C 4.145784 3.758342 2.480800 3.721034 1.401735 26 C 3.851051 6.218765 5.724693 10.231690 6.719544 27 C 4.874135 7.224912 6.535422 10.465337 7.335675 28 C 6.135534 8.525089 7.894887 11.801459 8.721227 29 C 6.577763 8.975212 8.533334 12.848311 9.512088 30 C 5.862267 8.192157 7.935026 12.667349 9.052100 31 C 4.509420 6.819334 6.573065 11.425788 7.716601 32 H 6.665790 7.781853 6.864512 8.550432 6.897774 33 H 5.689756 7.585134 7.137658 11.103257 7.959890 34 H 2.467110 4.186669 3.162256 7.043080 3.747483 35 H 2.120443 4.265973 4.329853 9.786930 5.693146 36 H 3.493602 1.080796 2.212839 6.609947 2.938632 37 H 4.823133 2.750160 2.726431 4.587031 2.160784 38 H 6.864280 5.083162 4.650569 2.668671 3.409651 39 H 6.173589 5.880692 4.631053 2.672180 3.408916 40 H 3.758999 4.020664 2.676387 4.598843 2.149726 41 H 4.895925 7.126869 6.261117 9.699831 6.873204 42 H 7.646573 10.047220 9.614114 13.865741 10.585767 43 H 6.503997 8.748074 8.633400 13.560287 9.826059 44 H 3.391700 5.112464 4.976516 9.815086 6.079831 45 H 2.538696 3.853127 3.471840 8.057180 4.408239 46 H 2.756639 4.808642 4.181831 8.534881 5.064967 47 H 2.706456 4.536272 4.425359 9.435279 5.600347 48 H 3.435116 5.728724 5.403569 10.204490 6.512087 21 22 23 24 25 21 C 0.000000 22 C 1.385731 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788964 2.426256 1.401215 0.000000 25 C 2.415492 2.790305 2.412757 1.386606 0.000000 26 C 7.977764 9.013807 8.973968 7.876593 6.673300 27 C 8.649415 9.548733 9.308909 8.101243 7.027859 28 C 10.035821 10.934089 10.670762 9.443531 8.396027 29 C 10.790335 11.789657 11.654210 10.481710 9.351204 30 C 10.267229 11.368857 11.396589 10.316513 9.094435 31 C 8.909129 10.036531 10.125018 9.094752 7.838718 32 H 7.637094 8.050047 7.773940 7.037436 6.569900 33 H 8.969237 9.909037 9.949024 9.046141 8.012356 34 H 5.062135 5.946277 5.793324 4.685940 3.506216 35 H 6.795023 8.062318 8.387262 7.526991 6.153191 36 H 2.940840 4.260744 5.276870 5.282730 4.283766 37 H 1.085929 2.136999 3.392370 3.874569 3.402977 38 H 2.151540 1.085307 2.155650 3.407177 3.875539 39 H 3.874257 3.407504 2.155067 1.085328 2.151501 40 H 3.395986 3.875030 3.398649 2.147602 1.084770 41 H 8.203470 8.986664 8.614898 7.356324 6.386265 42 H 11.869535 12.856730 12.692624 11.500880 10.393395 43 H 10.994687 12.149155 12.260663 11.226546 9.971142 44 H 7.023305 8.176601 8.499330 7.738076 6.511359 45 H 5.324008 6.427945 6.746798 6.049145 4.863913 46 H 6.429720 7.408144 7.271747 6.102283 4.875093 47 H 6.816294 7.963426 8.094813 7.108398 5.797685 48 H 7.826332 8.919466 8.902224 7.776639 6.499585 26 27 28 29 30 26 C 0.000000 27 C 1.394431 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824715 2.430122 1.388411 0.000000 30 C 2.443734 2.789184 2.387845 1.391756 0.000000 31 C 1.396327 2.383401 2.729626 2.396937 1.386204 32 H 5.571928 5.487302 6.306362 7.116483 7.182578 33 H 2.989588 3.377043 3.751207 3.807565 3.456889 34 H 3.193774 3.607925 4.995384 5.875818 5.633250 35 H 2.757397 4.045359 5.007731 5.056972 4.096259 36 H 7.272909 8.300235 9.595757 10.015733 9.188096 37 H 8.272702 9.085548 10.457658 11.096913 10.449098 38 H 9.988052 10.565865 11.951572 12.777829 12.312822 39 H 8.109077 8.148727 9.437077 10.568762 10.545543 40 H 5.864931 6.108041 7.455143 8.457845 8.289838 41 H 2.145091 1.082990 2.151097 3.407639 3.872056 42 H 3.909120 3.405644 2.147490 1.084667 2.166724 43 H 3.411418 3.873661 3.386639 2.167078 1.085046 44 H 2.710919 3.937400 4.861340 4.910251 3.989733 45 H 3.451606 4.469112 5.685109 6.099210 5.399113 46 H 3.329079 3.690536 4.798796 5.504715 5.269197 47 H 4.014887 4.757363 5.694843 6.019742 5.451107 48 H 2.667895 3.212581 3.980606 4.301507 3.905589 31 32 33 34 35 31 C 0.000000 32 H 6.463445 0.000000 33 H 3.023077 4.157383 0.000000 34 H 4.431249 4.799112 4.799809 0.000000 35 H 2.815202 7.094619 4.787618 3.515982 0.000000 36 H 7.817506 8.577816 8.520047 5.223866 5.213508 37 H 9.068684 8.101559 9.159385 5.588551 6.807743 38 H 10.966629 8.792560 10.751199 6.967056 8.936034 39 H 9.400813 7.095443 9.310869 4.981521 8.066556 40 H 7.091034 6.243384 7.425018 2.738932 5.604132 41 H 3.370405 5.085858 3.914299 3.164307 4.529151 42 H 3.392302 7.889743 4.569735 6.930135 6.067626 43 H 2.136289 7.999139 4.033373 6.554383 4.565215 44 H 2.766978 5.160438 2.733399 3.624088 2.602135 45 H 4.082590 4.580787 3.813201 2.537098 3.036760 46 H 4.264393 7.233922 6.100322 2.668684 3.062567 47 H 4.444749 8.478869 6.765339 3.927123 2.525937 48 H 3.092318 7.761407 5.618255 3.761657 2.483242 36 37 38 39 40 36 H 0.000000 37 H 2.330085 0.000000 38 H 4.730943 2.467668 0.000000 39 H 6.296747 4.959802 4.299661 0.000000 40 H 4.747325 4.296783 4.960285 2.483220 0.000000 41 H 8.202089 8.751379 10.024782 7.301774 5.424771 42 H 11.084156 12.181486 13.849011 11.546537 9.480837 43 H 9.694786 11.092391 13.061831 11.508174 9.207499 44 H 6.002007 7.022164 8.978189 8.264012 6.083169 45 H 4.754593 5.406783 7.239516 6.639387 4.575097 46 H 5.824395 6.875245 8.441122 6.322083 3.976982 47 H 5.435283 7.019069 8.906632 7.513696 5.112032 48 H 6.733197 8.117065 9.917723 8.033235 5.644164 41 42 43 44 45 41 H 0.000000 42 H 4.292209 0.000000 43 H 4.956565 2.528136 0.000000 44 H 4.423484 5.905042 4.471686 0.000000 45 H 4.544830 7.154021 6.047018 1.775760 0.000000 46 H 3.528878 6.471441 6.104494 4.764044 4.385188 47 H 4.924760 6.946330 6.032746 4.946541 4.832011 48 H 3.566258 5.209161 4.607182 4.432613 4.734064 46 47 48 46 H 0.000000 47 H 1.777618 0.000000 48 H 1.772244 1.774835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343076 0.0740536 0.0660925 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2771193116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2227572680 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000183 0.000017 0.000013 Rot= 1.000000 0.000000 -0.000003 0.000004 Ang= 0.00 deg. B after Tr= -0.000137 0.000012 0.000013 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000691 -0.000001735 -0.000000667 2 9 0.000000855 -0.000000132 -0.000000716 3 9 0.000000358 0.000001298 0.000001219 4 8 -0.000000287 -0.000004187 0.000007963 5 7 0.000001104 -0.000001352 0.000001138 6 7 -0.000000663 -0.000000568 -0.000001716 7 7 0.000000123 -0.000001039 0.000000311 8 7 0.000000844 0.000000193 0.000000133 9 7 0.000000256 -0.000000255 0.000000063 10 6 -0.000000506 0.000003593 0.000001975 11 6 -0.000002360 0.000001954 0.000004092 12 6 -0.000000832 -0.000003435 -0.000002005 13 6 0.000000748 0.000003812 0.000001300 14 6 0.000000242 -0.000001034 0.000001045 15 6 0.000001850 -0.000002075 0.000000592 16 6 0.000000543 -0.000000563 -0.000001182 17 6 0.000000449 -0.000001308 -0.000001244 18 6 -0.000000520 -0.000000413 -0.000000127 19 6 -0.000001254 0.000001828 0.000001816 20 6 -0.000001030 -0.000000471 -0.000000242 21 6 -0.000000397 -0.000000040 -0.000000835 22 6 -0.000000244 -0.000000490 -0.000000267 23 6 0.000000206 -0.000000663 0.000000130 24 6 -0.000001096 0.000000890 -0.000000578 25 6 0.000000376 -0.000000382 0.000000477 26 6 -0.000000493 0.000000076 -0.000000494 27 6 0.000000317 0.000001617 -0.000000624 28 6 0.000002448 0.000000201 -0.000000504 29 6 -0.000000234 0.000000543 0.000001056 30 6 0.000002105 -0.000001194 0.000000117 31 6 -0.000000951 0.000000049 0.000000274 32 1 -0.000000950 0.000000888 0.000001426 33 1 -0.000001670 0.000000746 -0.000001487 34 1 0.000001662 0.000003442 -0.000006892 35 1 -0.000000838 0.000000304 -0.000000829 36 1 -0.000000503 -0.000001102 -0.000000553 37 1 -0.000001037 -0.000000438 -0.000000448 38 1 -0.000000852 -0.000000475 0.000000512 39 1 0.000001158 0.000000219 0.000000147 40 1 0.000000444 0.000000307 -0.000000478 41 1 0.000001167 -0.000000056 0.000000921 42 1 0.000000774 0.000000884 -0.000000359 43 1 -0.000000579 0.000000486 -0.000001011 44 1 -0.000000913 0.000000025 -0.000000604 45 1 -0.000001352 0.000000226 0.000000358 46 1 0.000000890 0.000000339 -0.000000264 47 1 0.000000321 -0.000000843 -0.000000709 48 1 0.000001011 0.000000329 -0.000002229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007963 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 0.000007845 RMS 0.000000737 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 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= 9.52D-10 DEPred=-2.20D-10 R=-4.32D+00 Trust test=-4.32D+00 RLast= 6.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00033 0.00204 0.00311 0.00373 0.00454 Eigenvalues --- 0.00697 0.00830 0.01034 0.01462 0.01500 Eigenvalues --- 0.01790 0.01920 0.01932 0.01984 0.02101 Eigenvalues --- 0.02138 0.02153 0.02164 0.02182 0.02191 Eigenvalues --- 0.02195 0.02214 0.02230 0.02244 0.02284 Eigenvalues --- 0.02298 0.02339 0.02358 0.02387 0.02444 Eigenvalues --- 0.02503 0.02646 0.03124 0.03494 0.04549 Eigenvalues --- 0.04699 0.05212 0.05236 0.05438 0.05586 Eigenvalues --- 0.05718 0.05732 0.05983 0.06887 0.07157 Eigenvalues --- 0.07804 0.08025 0.08734 0.09213 0.12446 Eigenvalues --- 0.13538 0.15237 0.15660 0.15838 0.15939 Eigenvalues --- 0.15988 0.15999 0.16005 0.16012 0.16027 Eigenvalues --- 0.16102 0.16129 0.16170 0.17313 0.18762 Eigenvalues --- 0.19127 0.19840 0.20660 0.21691 0.22036 Eigenvalues --- 0.22540 0.22583 0.23016 0.23270 0.23724 Eigenvalues --- 0.23763 0.24190 0.24294 0.24533 0.24987 Eigenvalues --- 0.24995 0.25308 0.25680 0.26215 0.27019 Eigenvalues --- 0.27858 0.28632 0.29574 0.29932 0.31677 Eigenvalues --- 0.32816 0.33656 0.34608 0.36025 0.37581 Eigenvalues --- 0.39180 0.40163 0.41055 0.41139 0.42657 Eigenvalues --- 0.44040 0.44616 0.45314 0.46174 0.46293 Eigenvalues --- 0.47107 0.47200 0.47350 0.47419 0.48427 Eigenvalues --- 0.48702 0.48909 0.49666 0.49812 0.50386 Eigenvalues --- 0.50440 0.51211 0.52051 0.52186 0.53987 Eigenvalues --- 0.54823 0.56268 0.58227 0.59468 0.61296 Eigenvalues --- 0.61967 0.62299 0.63007 0.64227 0.65544 Eigenvalues --- 0.66122 0.67471 0.68576 0.74037 0.78310 Eigenvalues --- 0.94219 1.30944 1.44108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.09276231D-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: 0.02331 0.11306 0.86363 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011852 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 3.28634 0.00000 0.00001 0.00000 0.00001 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 -0.00000 0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53480 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84225 -0.00001 -0.00002 0.00000 -0.00002 1.84223 R7 2.54866 -0.00000 -0.00000 0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59959 0.00000 -0.00000 0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R17 2.04272 0.00000 0.00001 -0.00000 0.00001 2.04273 R18 2.93837 -0.00000 -0.00002 -0.00000 -0.00002 2.93835 R19 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 -0.00000 0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06577 0.00000 0.00001 -0.00000 0.00001 2.06578 R29 2.59152 -0.00000 -0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 -0.00000 0.00000 2.04241 R31 2.77207 -0.00000 -0.00000 0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 -0.00000 0.00000 2.05211 R37 2.64961 0.00000 -0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R39 2.64791 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 0.00000 -0.00000 2.62031 R41 2.05097 0.00000 0.00000 -0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 0.00000 -0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04655 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 A1 1.56260 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 0.00000 1.91552 A4 2.10056 0.00000 0.00002 -0.00000 0.00002 2.10058 A5 2.26119 -0.00000 -0.00002 0.00000 -0.00002 2.26117 A6 1.78255 0.00000 -0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 -0.00000 0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 0.00000 -0.00000 2.01515 A10 2.11981 0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A13 2.14363 0.00000 -0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94109 0.00000 0.00001 -0.00000 0.00001 1.94110 A16 1.91280 -0.00000 -0.00002 0.00000 -0.00002 1.91278 A17 1.85836 -0.00000 0.00002 -0.00000 0.00002 1.85838 A18 1.93056 -0.00000 -0.00001 -0.00000 -0.00001 1.93056 A19 1.91934 -0.00000 0.00001 -0.00000 0.00001 1.91935 A20 1.89995 0.00000 -0.00001 0.00000 -0.00000 1.89994 A21 1.92147 0.00000 0.00001 0.00000 0.00001 1.92148 A22 1.92890 0.00000 -0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 0.00000 1.86861 A24 1.91484 -0.00000 -0.00001 0.00000 -0.00001 1.91484 A25 1.89900 0.00000 -0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 -0.00000 0.00000 1.93038 A27 1.93621 0.00000 0.00000 -0.00000 0.00000 1.93621 A28 1.91500 -0.00000 0.00000 0.00000 0.00001 1.91501 A29 1.89021 -0.00000 -0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 -0.00000 -0.00000 -0.00000 1.91550 A31 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 -0.00000 -0.00000 -0.00000 1.89462 A33 1.91639 -0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00001 1.89999 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14706 -0.00000 -0.00001 -0.00000 -0.00001 2.14705 A41 2.15504 0.00000 0.00001 0.00000 0.00001 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00001 -0.00000 0.00001 2.11199 A44 2.24384 -0.00000 -0.00000 0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 -0.00001 0.00000 -0.00001 2.20946 A48 2.11744 -0.00000 -0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A51 2.10785 0.00000 -0.00000 0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 0.00000 -0.00000 2.09504 A53 2.08005 0.00000 0.00001 -0.00000 0.00001 2.08006 A54 2.09101 -0.00000 -0.00000 0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 0.00000 2.09226 A60 2.09213 0.00000 -0.00000 0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 -0.00000 0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 0.00000 -0.00000 2.07896 A65 2.09771 0.00000 0.00000 -0.00000 0.00000 2.09772 A66 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 -0.00000 0.00000 2.09471 A70 2.08447 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09499 0.00000 0.00000 -0.00000 0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 0.00000 -0.00000 2.12201 A78 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 0.00000 -0.00000 0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14469 0.00000 -0.00000 0.00000 -0.00000 3.14468 A85 3.14227 -0.00000 -0.00003 -0.00000 -0.00003 3.14223 D1 -0.00079 0.00000 0.00001 -0.00000 0.00000 -0.00079 D2 -3.14070 0.00000 -0.00001 -0.00001 -0.00002 -3.14072 D3 0.00840 -0.00000 -0.00000 0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 0.00000 -3.10463 D5 1.18936 -0.00000 -0.00007 -0.00001 -0.00008 1.18928 D6 -0.92873 0.00000 -0.00007 -0.00001 -0.00007 -0.92880 D7 -3.03225 0.00000 -0.00007 -0.00001 -0.00007 -3.03233 D8 0.01234 0.00000 -0.00001 0.00000 -0.00000 0.01233 D9 3.04800 0.00000 0.00006 -0.00000 0.00006 3.04806 D10 -0.01518 0.00000 0.00002 -0.00000 0.00002 -0.01516 D11 3.12941 -0.00000 -0.00002 0.00000 -0.00002 3.12939 D12 -3.03816 -0.00000 -0.00006 0.00000 -0.00006 -3.03821 D13 0.10643 -0.00000 -0.00010 0.00000 -0.00009 0.10634 D14 -1.58738 0.00000 0.00014 -0.00000 0.00014 -1.58724 D15 2.55568 0.00000 0.00016 -0.00000 0.00016 2.55583 D16 0.50340 0.00000 0.00017 -0.00000 0.00016 0.50356 D17 1.42479 0.00000 0.00022 -0.00000 0.00022 1.42500 D18 -0.71534 0.00000 0.00024 -0.00000 0.00024 -0.71511 D19 -2.76762 0.00000 0.00025 -0.00001 0.00024 -2.76738 D20 -0.00605 -0.00000 -0.00001 -0.00000 -0.00001 -0.00606 D21 3.12777 0.00000 0.00001 -0.00000 0.00001 3.12778 D22 -0.00261 0.00000 0.00002 0.00000 0.00002 -0.00259 D23 -3.13630 0.00000 0.00000 -0.00000 0.00000 -3.13629 D24 0.01049 -0.00000 -0.00002 0.00000 -0.00002 0.01047 D25 -3.13424 -0.00000 0.00002 -0.00000 0.00002 -3.13423 D26 -0.00714 -0.00000 -0.00000 0.00000 -0.00000 -0.00714 D27 3.13276 -0.00000 0.00001 0.00001 0.00002 3.13278 D28 0.01400 -0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14045 -0.00000 -0.00001 0.00000 -0.00001 -3.14046 D30 0.88121 0.00000 0.00009 -0.00001 0.00008 0.88130 D31 3.00768 0.00000 0.00009 -0.00001 0.00008 3.00776 D32 -1.16153 0.00000 0.00008 -0.00001 0.00008 -1.16145 D33 3.01107 0.00000 0.00006 -0.00001 0.00006 3.01112 D34 -1.14565 -0.00000 0.00006 -0.00001 0.00005 -1.14560 D35 0.96833 0.00000 0.00006 -0.00001 0.00005 0.96838 D36 -1.17295 0.00000 0.00005 -0.00000 0.00005 -1.17290 D37 0.95351 -0.00000 0.00005 -0.00000 0.00005 0.95356 D38 3.06749 -0.00000 0.00005 -0.00001 0.00004 3.06753 D39 -1.02054 0.00000 0.00001 -0.00000 0.00001 -1.02054 D40 1.09888 0.00000 0.00001 -0.00000 0.00000 1.09888 D41 -3.11901 -0.00000 0.00001 -0.00000 0.00001 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 0.00000 1.04217 D45 1.04567 -0.00000 0.00001 -0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00001 -0.00000 0.00000 -3.11809 D47 -1.05280 -0.00000 0.00001 -0.00000 0.00000 -1.05279 D48 -0.04907 0.00000 -0.00002 0.00000 -0.00002 -0.04909 D49 3.13923 0.00000 -0.00002 0.00000 -0.00002 3.13922 D50 2.02709 0.00000 -0.00001 0.00000 -0.00001 2.02708 D51 -1.06779 0.00000 -0.00000 0.00000 -0.00000 -1.06780 D52 -2.15166 -0.00000 -0.00001 0.00000 -0.00001 -2.15168 D53 1.03664 -0.00000 -0.00001 0.00000 -0.00001 1.03663 D54 0.99810 -0.00000 -0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 -0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 -0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12102 0.00000 -0.00001 -0.00000 -0.00001 -1.12104 D58 0.97822 0.00000 -0.00000 -0.00000 -0.00001 0.97821 D59 3.07718 -0.00000 -0.00001 -0.00000 -0.00001 3.07717 D60 3.08378 0.00000 -0.00000 -0.00000 -0.00001 3.08377 D61 -1.10017 0.00000 -0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 -0.00000 -0.00000 -0.00001 0.99879 D63 2.33907 0.00000 0.00009 0.00002 0.00011 2.33918 D64 -0.80067 0.00000 0.00007 0.00002 0.00009 -0.80058 D65 -1.81232 0.00000 0.00009 0.00002 0.00011 -1.81220 D66 1.33113 0.00000 0.00007 0.00002 0.00009 1.33122 D67 0.27650 0.00000 0.00009 0.00002 0.00011 0.27661 D68 -2.86324 0.00000 0.00007 0.00002 0.00009 -2.86315 D69 -0.01428 0.00000 0.00000 -0.00000 0.00000 -0.01428 D70 3.14127 0.00000 0.00001 -0.00000 0.00001 3.14128 D71 3.09600 0.00000 -0.00000 0.00000 -0.00000 3.09600 D72 -0.03163 0.00000 0.00001 0.00000 0.00001 -0.03162 D73 2.84893 -0.00000 -0.00014 0.00000 -0.00014 2.84880 D74 -0.29212 -0.00000 -0.00014 0.00000 -0.00014 -0.29225 D75 -0.30729 -0.00000 -0.00015 0.00000 -0.00015 -0.30744 D76 2.83485 -0.00000 -0.00015 0.00001 -0.00015 2.83470 D77 3.12863 -0.00000 -0.00001 0.00000 -0.00001 3.12862 D78 -0.03684 -0.00000 -0.00002 0.00000 -0.00001 -0.03686 D79 -0.01350 -0.00000 -0.00001 0.00000 -0.00001 -0.01351 D80 3.10421 -0.00000 -0.00002 -0.00000 -0.00002 3.10419 D81 -3.13202 0.00000 0.00001 -0.00000 0.00001 -3.13201 D82 0.00312 0.00000 0.00001 -0.00000 0.00001 0.00312 D83 0.01011 0.00000 0.00001 -0.00000 0.00001 0.01012 D84 -3.13795 0.00000 0.00001 -0.00000 0.00001 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13736 D87 -3.11092 0.00000 0.00001 0.00000 0.00001 -3.11091 D88 0.01944 0.00000 0.00001 -0.00000 0.00001 0.01945 D89 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D91 0.01072 -0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12743 0.00000 0.00001 0.00000 0.00001 -3.12743 D93 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D94 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D98 -3.13533 -0.00000 -0.00000 0.00000 -0.00000 -3.13533 D99 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D100 0.00414 0.00000 -0.00000 0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 0.00000 0.00000 -0.00000 0.00000 0.02883 D103 -0.00074 -0.00000 -0.00001 -0.00000 -0.00001 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00002 -0.00000 0.00002 -0.03498 D106 3.09507 0.00000 0.00001 -0.00000 0.00001 3.09508 D107 -3.13115 0.00000 0.00002 -0.00000 0.00002 -3.13114 D108 -0.00109 0.00000 0.00001 -0.00000 0.00001 -0.00107 D109 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 0.00000 -0.00000 0.00224 D111 0.01479 -0.00000 -0.00001 0.00000 -0.00001 0.01478 D112 -3.12439 -0.00000 -0.00001 0.00000 -0.00001 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00001 -0.00000 0.00001 -0.00186 D116 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13771 D117 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 -0.00000 0.00000 -0.00000 0.00201 D121 3.13172 -0.00000 -0.00002 0.00000 -0.00002 3.13170 D122 0.00145 -0.00000 -0.00001 -0.00000 -0.00001 0.00144 D123 -0.00980 -0.00000 -0.00001 0.00000 -0.00001 -0.00981 D124 -3.14006 -0.00000 -0.00001 0.00000 -0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000666 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.152633D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998066 7.959843 6.679544 2 9 0 -2.064867 10.775474 2.823057 3 9 0 2.419940 9.554912 0.018254 4 8 0 1.044849 8.400295 4.454230 5 7 0 1.092574 11.115103 5.123305 6 7 0 2.056468 10.808927 6.015568 7 7 0 2.800422 12.353799 4.535350 8 7 0 -0.522654 7.364132 6.467374 9 7 0 3.819510 4.317071 11.938817 10 6 0 3.054257 11.579985 5.621924 11 6 0 1.557325 12.026478 4.245357 12 6 0 -0.153840 10.397629 5.125033 13 6 0 -0.095303 9.165687 4.178129 14 6 0 -1.388814 8.304645 4.352359 15 6 0 -1.360961 7.081324 3.429142 16 6 0 -1.512527 7.859441 5.780980 17 6 0 -2.201519 7.289038 8.044130 18 6 0 -0.883919 7.042016 7.755053 19 6 0 3.024901 4.784701 11.230617 20 6 0 0.118502 6.472688 8.662163 21 6 0 -0.083113 6.450218 10.049399 22 6 0 0.864705 5.895748 10.894655 23 6 0 2.044322 5.357290 10.361280 24 6 0 2.261059 5.385510 8.977214 25 6 0 1.304661 5.939014 8.139592 26 6 0 0.032408 9.655125 2.744640 27 6 0 1.175271 9.360375 2.002058 28 6 0 1.310878 9.852728 0.711452 29 6 0 0.338004 10.644865 0.116706 30 6 0 -0.807305 10.946607 0.847594 31 6 0 -0.939701 10.451111 2.135429 32 1 0 4.000619 11.588741 6.144561 33 1 0 0.960635 12.413009 3.431086 34 1 0 0.909674 8.007571 5.336196 35 1 0 -2.252721 8.928890 4.106264 36 1 0 -2.738898 7.090483 8.960602 37 1 0 -0.979811 6.890183 10.475553 38 1 0 0.707507 5.883378 11.968447 39 1 0 3.177478 4.971102 8.569316 40 1 0 1.464495 5.958341 7.066834 41 1 0 1.957808 8.757765 2.446319 42 1 0 0.481250 11.014239 -0.893020 43 1 0 -1.600144 11.560989 0.433746 44 1 0 -0.963085 11.069062 4.832436 45 1 0 -0.321214 10.070217 6.152901 46 1 0 -0.468346 6.485593 3.631264 47 1 0 -2.245141 6.457326 3.585026 48 1 0 -1.336932 7.394343 2.382027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865299 0.000000 3 F 8.733374 5.428644 0.000000 4 O 4.635858 4.239403 4.785592 0.000000 5 N 5.395450 3.921215 5.500695 2.796448 0.000000 6 N 5.840074 5.213315 6.137788 3.043462 1.348692 7 N 7.584648 5.393894 5.327540 4.326524 2.190161 8 N 2.554907 5.224627 7.419537 2.753807 4.299449 9 N 9.349282 12.626715 13.095556 8.966075 10.005029 10 C 7.131241 5.889509 5.992027 3.938484 2.076761 11 C 6.573765 4.087570 4.972036 3.668169 1.348107 12 C 4.055728 3.015607 5.780459 2.424082 1.438165 13 C 4.017110 2.882155 4.876730 1.400715 2.470755 14 C 2.850329 2.983423 5.903747 2.437671 3.827573 15 C 3.743932 3.809143 5.661095 2.928892 5.016113 16 C 1.739059 4.190184 7.179688 2.931375 4.221187 17 C 1.716554 6.279611 9.534503 4.966002 5.832755 18 C 2.543372 6.297455 8.779988 4.057154 5.236664 19 C 8.189622 11.510090 12.199917 7.931743 9.005949 20 C 3.981884 7.574710 9.461178 4.720222 5.918137 21 C 4.704449 8.651890 10.794826 6.031668 6.885476 22 C 6.078540 9.876478 11.580343 6.912618 7.784733 23 C 6.764180 10.152190 11.168675 6.719529 7.841849 24 C 6.290061 9.254134 9.882921 5.570053 7.003300 25 C 4.972821 7.937922 8.959614 4.439290 5.994569 26 C 5.247974 2.379054 3.625400 2.349964 2.985554 27 C 6.423170 3.629744 2.350005 2.636647 3.581633 28 C 7.600535 4.087296 1.341356 4.023521 4.594093 29 C 7.836425 3.621489 2.352051 4.934758 5.084933 30 C 6.908823 2.348020 3.611056 4.787692 4.681841 31 C 5.576044 1.357955 4.070969 3.677108 3.674022 32 H 7.901689 6.963039 6.645799 4.664760 3.118337 33 H 6.786346 3.493549 4.684624 4.141955 2.136721 34 H 4.132468 4.777557 5.740703 0.974868 3.120181 35 H 2.848924 2.256498 6.239990 3.357746 4.123699 36 H 2.454827 7.190475 10.613793 6.028245 6.752968 37 H 4.430260 8.650638 11.314335 6.529626 7.126800 38 H 6.783470 10.735773 12.618229 7.931717 8.624105 39 H 7.116260 9.705278 9.731693 5.765536 7.346466 40 H 4.906165 7.326037 7.970613 3.600687 5.523389 41 H 6.566397 4.516082 2.597019 2.234499 3.670412 42 H 8.875737 4.510981 2.592022 5.978581 6.048146 43 H 7.343871 2.557696 4.511990 5.757627 5.426004 44 H 4.149723 2.310351 6.075677 3.361124 2.076646 45 H 3.449140 3.824340 6.738943 2.745952 2.037314 46 H 4.226690 4.648135 5.551284 2.575483 5.108328 47 H 3.521434 4.388565 6.639268 3.918505 5.933088 48 H 4.641962 3.486609 4.936554 3.313434 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326963 6.298597 0.000000 9 N 8.963112 10.974464 7.620738 0.000000 10 C 1.321011 1.357889 5.593076 9.656017 0.000000 11 C 2.205725 1.317772 5.567867 11.123927 2.082089 12 C 2.418198 3.591934 3.337665 9.959335 3.454960 13 C 3.272085 4.321677 2.944295 9.953045 4.222926 14 C 4.572490 5.829136 2.471455 10.029044 5.663967 15 C 5.680092 6.807334 3.164427 10.338904 6.673859 16 C 4.635971 6.352352 1.302427 8.882452 5.892645 17 C 5.885162 7.936167 2.304427 7.762343 7.204338 18 C 5.085401 7.221904 1.375641 6.859406 6.375942 19 C 8.026574 10.107830 6.475113 1.162596 8.811026 20 C 5.437200 7.668817 2.454150 5.392643 6.629193 21 C 6.312522 8.577399 3.722813 4.832255 7.467271 22 C 7.026032 9.267912 4.866388 3.509041 8.056451 23 C 6.971778 9.135879 5.077330 2.592677 7.886913 24 C 6.182771 8.281191 4.238313 3.513036 7.089335 25 C 5.365886 7.508484 2.857683 4.836246 6.420303 26 C 4.015850 4.260444 4.406301 11.285825 4.595151 27 C 4.356957 4.244911 5.177546 11.452776 4.643349 28 C 5.440944 4.805860 6.533421 12.766771 5.489583 29 C 6.146269 5.339323 7.199648 13.853670 6.209662 30 C 5.910001 5.347469 6.670613 13.724918 6.173090 31 C 4.915338 4.834084 5.335646 12.505317 5.420490 32 H 2.098683 2.148336 6.197703 9.299643 1.081124 33 H 3.233185 2.146560 6.075389 12.087136 3.142762 34 H 3.102302 4.806868 1.935237 8.104415 4.176484 35 H 5.074356 6.119507 3.319103 10.931137 6.122870 36 H 6.745041 8.830029 3.347059 7.718439 8.053759 37 H 6.668359 8.912198 4.061910 5.638752 7.862930 38 H 7.843308 10.074600 5.828184 3.484072 8.845164 39 H 6.469814 8.421358 4.882185 3.491919 7.237378 40 H 4.998377 7.006783 2.506863 5.654739 6.018139 41 H 4.117832 4.243290 4.925829 10.643928 4.387664 42 H 7.088869 6.053114 8.276866 14.854362 7.027441 43 H 6.715144 6.067676 7.428275 14.636040 6.970007 44 H 3.253487 3.987831 4.073513 10.907027 4.125938 45 H 2.493577 4.192354 2.731734 9.149924 3.735658 46 H 5.545341 6.777762 2.969563 9.597063 6.505712 47 H 6.583905 7.818518 3.478102 10.542605 7.646843 48 H 6.031349 6.808135 4.165816 11.286750 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304516 1.554907 0.000000 14 C 4.747971 2.550053 1.563624 0.000000 15 C 5.799754 3.915491 2.550968 1.532847 0.000000 16 C 5.398734 2.952744 2.506777 1.501489 2.481850 17 C 7.141633 4.730481 4.785804 3.914220 4.695508 18 C 6.566772 4.325524 4.233944 3.664352 4.352313 19 C 10.168135 8.881864 8.869402 8.898388 9.239766 20 C 7.240371 5.290617 5.234933 4.919602 5.472090 21 C 8.214172 6.311611 6.468828 6.131885 6.771927 22 C 9.070763 7.388702 7.531656 7.326853 7.879916 23 C 9.061994 7.593103 7.570551 7.521998 7.913456 24 C 8.184630 6.767007 6.547778 6.575120 6.839292 25 C 7.230914 5.576203 5.297594 5.214801 5.531614 26 C 3.193876 2.500454 1.520115 2.535434 3.005739 27 C 3.505206 3.549001 2.527360 3.634971 3.696364 28 C 4.156250 4.682095 3.803580 4.789687 4.712243 29 C 4.521213 5.038490 4.344063 5.138023 5.153400 30 C 4.278129 4.361751 3.843317 4.427357 4.680954 31 C 3.628874 3.091630 2.556941 3.118300 3.634091 32 H 3.125424 4.440463 5.149235 6.560736 7.512446 33 H 1.080964 2.858893 3.495451 4.821546 5.815210 34 H 4.214380 2.624506 1.921544 2.517783 3.106536 35 H 4.912316 2.756880 2.171563 1.093883 2.160378 36 H 8.065675 5.686064 5.845264 4.953062 5.700513 37 H 8.463683 6.450773 6.754097 6.297737 7.059301 38 H 9.904846 8.243343 8.491591 8.262076 8.867546 39 H 8.432073 7.239335 6.898418 7.053103 7.174389 40 H 6.692656 5.108511 4.589625 4.584200 4.741002 41 H 3.752521 3.784669 2.716769 3.877910 3.845858 42 H 5.346540 6.082805 5.428270 6.192983 6.127205 43 H 4.971386 5.045134 4.692806 5.099408 5.394163 44 H 2.759307 1.091473 2.191803 2.837908 4.246126 45 H 3.315809 1.091662 2.183789 2.738424 4.175335 46 H 5.931430 4.199320 2.760639 2.162450 1.092022 47 H 6.775710 4.719232 3.508389 2.175933 1.093366 48 H 5.771083 4.235979 2.811634 2.171071 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613688 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230060 0.000000 21 C 4.716835 3.035188 2.501107 3.718733 1.401990 22 C 5.971348 4.412311 3.772097 2.452293 2.423572 23 C 6.315939 5.208455 4.266769 1.430084 2.799981 24 C 5.529575 4.940513 3.758800 2.454027 2.423172 25 C 4.145797 3.758321 2.480800 3.721035 1.401735 26 C 3.851060 6.218793 5.724704 10.231707 6.719553 27 C 4.874147 7.224941 6.535442 10.465382 7.335700 28 C 6.135546 8.525116 7.894907 11.801508 8.721252 29 C 6.577770 8.975233 8.533344 12.848344 9.512102 30 C 5.862271 8.192177 7.935029 12.667361 9.052102 31 C 4.509426 6.819357 6.573068 11.425792 7.716600 32 H 6.665932 7.782179 6.864772 8.550727 6.898054 33 H 5.689773 7.585148 7.137691 11.103376 7.959948 34 H 2.467151 4.186731 3.162300 7.043101 3.747517 35 H 2.120444 4.265973 4.329847 9.786930 5.693140 36 H 3.493605 1.080797 2.212836 6.609915 2.938618 37 H 4.823097 2.750178 2.726420 4.587035 2.160781 38 H 6.864265 5.083167 4.650566 2.668670 3.409652 39 H 6.173611 5.880669 4.631054 2.672180 3.408917 40 H 3.759024 4.020637 2.676387 4.598846 2.149727 41 H 4.895935 7.126896 6.261140 9.699887 6.873234 42 H 7.646579 10.047239 9.614126 13.865781 10.585783 43 H 6.504002 8.748094 8.633402 13.560293 9.826058 44 H 3.391650 5.112462 4.976450 9.814985 6.079745 45 H 2.538717 3.853213 3.471819 8.057069 4.408170 46 H 2.756637 4.808617 4.181859 8.534985 5.065027 47 H 2.706448 4.536216 4.425372 9.435363 5.600390 48 H 3.435117 5.728700 5.403588 10.204575 6.512131 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412758 1.386606 0.000000 26 C 7.977736 9.013788 8.973983 7.876641 6.673350 27 C 8.649407 9.548737 9.308949 8.101314 7.027928 28 C 10.035813 10.934093 10.670805 9.443607 8.396097 29 C 10.790310 11.789645 11.654238 10.481773 9.351265 30 C 10.267189 11.368827 11.396598 10.316558 9.094482 31 C 8.909086 10.036497 10.125020 9.094790 7.838760 32 H 7.637345 8.050312 7.774238 7.037760 6.570216 33 H 8.969189 9.909025 9.949127 9.046347 8.012552 34 H 5.062140 5.946284 5.793348 4.685986 3.506276 35 H 6.794988 8.062292 8.387260 7.527012 6.153215 36 H 2.940853 4.260741 5.276841 5.282687 4.283726 37 H 1.085930 2.137004 3.392373 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203472 8.986680 8.614948 7.356403 6.386338 42 H 11.869513 12.856722 12.692657 11.500950 10.393459 43 H 10.994642 12.149118 12.260667 11.226588 9.971186 44 H 7.023159 8.176460 8.499232 7.738026 6.511324 45 H 5.323888 6.427817 6.746695 6.049080 4.863872 46 H 6.429783 7.408225 7.271841 6.102378 4.875173 47 H 6.816343 7.963492 8.094887 7.108469 5.797742 48 H 7.826367 8.919520 8.902299 7.776724 6.499657 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391754 0.000000 31 C 1.396327 2.383402 2.729630 2.396939 1.386204 32 H 5.571807 5.487125 6.306118 7.116228 7.182362 33 H 2.989772 3.377390 3.751548 3.807771 3.456931 34 H 3.193773 3.607921 4.995380 5.875815 5.633249 35 H 2.757399 4.045367 5.007740 5.056975 4.096259 36 H 7.272943 8.300269 9.595788 10.015760 9.188124 37 H 8.272636 9.085502 10.457609 11.096846 10.449015 38 H 9.988015 10.565852 11.951558 12.777796 12.312770 39 H 8.109154 8.148830 9.437187 10.568861 10.545622 40 H 5.865019 6.108146 7.455249 8.457942 8.289923 41 H 2.145091 1.082991 2.151099 3.407640 3.872054 42 H 3.909121 3.405644 2.147492 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710925 3.937413 4.861366 4.910284 3.989765 45 H 3.451607 4.469099 5.685103 6.099217 5.399131 46 H 3.329082 3.690550 4.798806 5.504713 5.269190 47 H 4.014897 4.757384 5.694862 6.019748 5.451105 48 H 2.667905 3.212604 3.980625 4.301510 3.905582 31 32 33 34 35 31 C 0.000000 32 H 6.463290 0.000000 33 H 3.023086 4.157388 0.000000 34 H 4.431251 4.799185 4.799992 0.000000 35 H 2.815203 7.094626 4.787547 3.516006 0.000000 36 H 7.817539 8.578199 8.520057 5.223930 5.213512 37 H 9.068599 8.101766 9.159228 5.588533 6.807677 38 H 10.966573 8.792803 10.751125 6.967053 8.935996 39 H 9.400882 7.095783 9.311165 4.981581 8.066597 40 H 7.091115 6.243710 7.425314 2.739029 5.604180 41 H 3.370406 5.085715 3.914707 3.164295 4.529156 42 H 3.392303 7.889460 4.569930 6.930132 6.067629 43 H 2.136291 7.998921 4.033308 6.554386 4.565215 44 H 2.766995 5.160436 2.733254 3.624048 2.602080 45 H 4.082608 4.580854 3.813147 2.537046 3.036786 46 H 4.264391 7.233977 6.100518 2.668735 3.062568 47 H 4.444752 8.478924 6.765416 3.927176 2.525941 48 H 3.092318 7.761384 5.618394 3.761701 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330147 0.000000 38 H 4.730956 2.467677 0.000000 39 H 6.296697 4.959805 4.299663 0.000000 40 H 4.747275 4.296781 4.960288 2.483224 0.000000 41 H 8.202119 8.751347 10.024783 7.301884 5.424877 42 H 11.084181 12.181420 13.848981 11.546643 9.480937 43 H 9.694816 11.092301 13.061771 11.508249 9.207581 44 H 6.002029 7.021971 8.978020 8.263997 6.083186 45 H 4.754702 5.406634 7.239369 6.639344 4.575102 46 H 5.824357 6.875288 8.441203 6.322189 3.977060 47 H 5.435209 7.019102 8.906700 7.513775 5.112082 48 H 6.733163 8.117073 9.917772 8.033339 5.644246 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423490 5.905079 4.471724 0.000000 45 H 4.544802 7.154029 6.047049 1.775758 0.000000 46 H 3.528893 6.471439 6.104485 4.764007 4.385183 47 H 4.924780 6.946334 6.032741 4.946494 4.832025 48 H 3.566282 5.209162 4.607170 4.432586 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343066 0.0740530 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2706923790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2163306794 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000169 -0.000021 -0.000006 Rot= 1.000000 0.000000 0.000003 -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(RAPFD) = -1794.24254069 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000001126 -0.000001031 2 9 0.000000098 -0.000000562 -0.000000493 3 9 0.000001086 0.000001074 0.000000576 4 8 0.000000103 0.000000166 0.000000662 5 7 -0.000000388 0.000000326 0.000000410 6 7 -0.000001044 0.000000659 0.000000546 7 7 -0.000000966 0.000001011 0.000000683 8 7 -0.000000111 -0.000000336 -0.000000448 9 7 -0.000000320 0.000000554 0.000000583 10 6 -0.000001020 0.000000540 0.000001145 11 6 -0.000001001 0.000000267 0.000000725 12 6 -0.000000477 -0.000000042 0.000000067 13 6 0.000000239 -0.000000065 -0.000000141 14 6 0.000000213 -0.000000410 -0.000000362 15 6 0.000001026 -0.000000404 -0.000000488 16 6 0.000000195 -0.000000581 -0.000000526 17 6 -0.000000301 -0.000000921 -0.000000689 18 6 0.000000089 -0.000000623 -0.000000481 19 6 -0.000000481 0.000000451 0.000000189 20 6 -0.000000081 -0.000000342 -0.000000266 21 6 -0.000000526 -0.000000504 -0.000000274 22 6 -0.000000420 -0.000000326 -0.000000084 23 6 -0.000000181 0.000000107 0.000000167 24 6 -0.000000026 0.000000343 0.000000305 25 6 0.000000161 0.000000044 0.000000138 26 6 0.000000444 0.000000129 -0.000000125 27 6 0.000000425 0.000000552 0.000000451 28 6 0.000000922 0.000000564 0.000000480 29 6 0.000000698 0.000000464 0.000000062 30 6 0.000000280 0.000000026 0.000000049 31 6 0.000000266 -0.000000252 0.000000028 32 1 -0.000001006 0.000001116 0.000001198 33 1 -0.000000670 0.000000382 0.000000447 34 1 0.000000274 0.000000406 -0.000000397 35 1 0.000000287 -0.000000764 -0.000000611 36 1 -0.000000472 -0.000001244 -0.000000791 37 1 -0.000000807 -0.000000774 -0.000000450 38 1 -0.000000847 -0.000000394 -0.000000109 39 1 0.000000272 0.000000642 0.000000451 40 1 0.000000358 0.000000225 0.000000112 41 1 0.000000641 0.000000803 0.000000382 42 1 0.000000853 0.000000584 0.000000154 43 1 0.000000301 -0.000000164 -0.000000289 44 1 -0.000000611 -0.000000385 -0.000000105 45 1 -0.000000635 -0.000000230 -0.000000127 46 1 0.000001017 -0.000000065 -0.000000393 47 1 0.000001121 -0.000000645 -0.000000829 48 1 0.000001125 -0.000000276 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001244 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000070 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 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 39 40 41 42 DE= -1.10D-09 DEPred=-1.15D-09 R= 9.53D-01 Trust test= 9.53D-01 RLast= 6.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00225 0.00306 0.00388 0.00418 0.00547 Eigenvalues --- 0.00705 0.00862 0.00985 0.01448 0.01559 Eigenvalues --- 0.01776 0.01819 0.01963 0.01981 0.02097 Eigenvalues --- 0.02114 0.02155 0.02163 0.02176 0.02186 Eigenvalues --- 0.02199 0.02212 0.02223 0.02247 0.02266 Eigenvalues --- 0.02300 0.02339 0.02351 0.02392 0.02439 Eigenvalues --- 0.02501 0.02684 0.03343 0.03445 0.04572 Eigenvalues --- 0.04734 0.05078 0.05274 0.05479 0.05583 Eigenvalues --- 0.05708 0.05719 0.06012 0.07037 0.07294 Eigenvalues --- 0.07903 0.08053 0.08546 0.09138 0.12341 Eigenvalues --- 0.14750 0.14920 0.15529 0.15861 0.15934 Eigenvalues --- 0.15976 0.16001 0.16006 0.16009 0.16015 Eigenvalues --- 0.16094 0.16132 0.16153 0.17354 0.18467 Eigenvalues --- 0.19218 0.19627 0.20914 0.21837 0.22018 Eigenvalues --- 0.22425 0.22551 0.22700 0.23059 0.23761 Eigenvalues --- 0.23892 0.24266 0.24448 0.24806 0.24980 Eigenvalues --- 0.24998 0.25402 0.25765 0.26187 0.26751 Eigenvalues --- 0.28487 0.28732 0.29541 0.29769 0.31652 Eigenvalues --- 0.32789 0.33969 0.35003 0.36094 0.37241 Eigenvalues --- 0.39325 0.40927 0.41040 0.42630 0.43246 Eigenvalues --- 0.43964 0.44521 0.45506 0.46072 0.46294 Eigenvalues --- 0.47009 0.47130 0.47269 0.47447 0.48019 Eigenvalues --- 0.48745 0.49242 0.49607 0.50011 0.50199 Eigenvalues --- 0.50462 0.51123 0.52050 0.52244 0.54191 Eigenvalues --- 0.54626 0.55289 0.58841 0.59471 0.60337 Eigenvalues --- 0.61940 0.62510 0.62937 0.64245 0.65325 Eigenvalues --- 0.65775 0.66847 0.68204 0.74146 0.78162 Eigenvalues --- 0.85973 1.16606 1.42264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.32397964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.95716 0.04284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 -0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 -0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 -0.00000 0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 -0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 -0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 -0.00000 0.00000 2.59151 R30 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 -0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R47 2.62372 0.00000 -0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 -0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 -0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 -0.00000 0.00000 -0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 -0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 0.00000 -0.00000 0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 0.00000 1.91278 A17 1.85838 -0.00000 -0.00000 0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 -0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 -0.00000 0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 0.00000 1.92890 A23 1.86861 0.00000 -0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 0.00000 1.91484 A25 1.89900 -0.00000 -0.00000 -0.00000 -0.00000 1.89900 A26 1.93038 -0.00000 -0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 -0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 -0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 0.00000 1.89021 A30 1.91550 -0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 -0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 -0.00000 0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 0.00000 2.11744 A49 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 -0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 -0.00000 -0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 -0.00000 -0.00000 0.00000 0.00000 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 -0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 -0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 A76 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 -0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 -0.00000 0.00000 3.14224 D1 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D2 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 -0.00000 0.00000 0.00000 -3.10463 D5 1.18928 0.00000 0.00000 0.00000 0.00001 1.18929 D6 -0.92880 -0.00000 0.00000 0.00000 0.00001 -0.92879 D7 -3.03233 -0.00000 0.00000 0.00000 0.00001 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 -0.00000 0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 -0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03821 0.00000 0.00000 -0.00000 0.00000 -3.03821 D13 0.10634 -0.00000 0.00000 -0.00001 -0.00000 0.10634 D14 -1.58724 -0.00000 -0.00001 -0.00000 -0.00001 -1.58725 D15 2.55583 -0.00000 -0.00001 -0.00000 -0.00001 2.55582 D16 0.50356 -0.00000 -0.00001 -0.00000 -0.00001 0.50356 D17 1.42500 -0.00000 -0.00001 0.00000 -0.00001 1.42500 D18 -0.71511 -0.00000 -0.00001 0.00000 -0.00001 -0.71511 D19 -2.76738 -0.00000 -0.00001 0.00000 -0.00001 -2.76738 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 -0.00000 0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 0.00000 -0.00000 -0.00259 D23 -3.13629 0.00000 -0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 -0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13278 -0.00000 -0.00000 -0.00000 -0.00000 3.13278 D28 0.01400 -0.00000 -0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88130 0.00000 -0.00000 0.00000 -0.00000 0.88130 D31 3.00776 0.00000 -0.00000 0.00000 -0.00000 3.00776 D32 -1.16145 0.00000 -0.00000 0.00000 -0.00000 -1.16145 D33 3.01112 -0.00000 -0.00000 0.00000 0.00000 3.01112 D34 -1.14560 0.00000 -0.00000 0.00000 -0.00000 -1.14560 D35 0.96838 -0.00000 -0.00000 0.00000 -0.00000 0.96838 D36 -1.17290 -0.00000 -0.00000 0.00000 -0.00000 -1.17290 D37 0.95356 0.00000 -0.00000 0.00000 -0.00000 0.95355 D38 3.06753 -0.00000 -0.00000 0.00000 -0.00000 3.06753 D39 -1.02054 -0.00000 -0.00000 0.00000 0.00000 -1.02053 D40 1.09888 -0.00000 -0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 -0.00000 0.00000 0.00000 -3.11900 D42 3.14064 -0.00000 -0.00000 0.00000 0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 -0.00000 -0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 -0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 -0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 -0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 -0.00000 0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 -0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12104 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33918 -0.00000 -0.00000 -0.00001 -0.00002 2.33917 D64 -0.80058 -0.00000 -0.00000 -0.00001 -0.00001 -0.80060 D65 -1.81220 -0.00000 -0.00000 -0.00001 -0.00002 -1.81222 D66 1.33122 -0.00000 -0.00000 -0.00001 -0.00001 1.33120 D67 0.27661 -0.00000 -0.00000 -0.00001 -0.00002 0.27660 D68 -2.86315 -0.00000 -0.00000 -0.00001 -0.00001 -2.86317 D69 -0.01428 0.00000 -0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D71 3.09600 0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 0.00000 -0.00000 0.00000 0.00000 -0.03162 D73 2.84880 -0.00000 0.00001 -0.00001 -0.00000 2.84880 D74 -0.29225 -0.00000 0.00001 -0.00001 -0.00000 -0.29225 D75 -0.30744 -0.00000 0.00001 -0.00001 -0.00000 -0.30744 D76 2.83470 -0.00000 0.00001 -0.00001 -0.00000 2.83470 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 -0.00000 0.00000 0.00000 -3.13201 D82 0.00312 0.00000 -0.00000 0.00000 0.00000 0.00312 D83 0.01012 0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 -0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13736 -0.00000 -0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 -0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D90 0.00305 0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 -0.00000 -0.00000 -0.00000 0.01072 D92 -3.12743 -0.00000 -0.00000 0.00000 -0.00000 -3.12743 D93 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 -0.00000 0.00000 0.00000 0.02884 D103 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 -0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 -0.00000 0.00000 -0.00000 -0.03498 D106 3.09508 0.00000 -0.00000 -0.00000 -0.00000 3.09508 D107 -3.13114 0.00000 -0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 -0.00000 0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D116 3.13771 -0.00000 -0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES 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=-5.300886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998058 7.959865 6.679553 2 9 0 -2.064871 10.775465 2.823050 3 9 0 2.419947 9.554915 0.018260 4 8 0 1.044851 8.400304 4.454236 5 7 0 1.092565 11.115113 5.123303 6 7 0 2.056454 10.808949 6.015576 7 7 0 2.800413 12.353809 4.535347 8 7 0 -0.522653 7.364130 6.467374 9 7 0 3.819504 4.317041 11.938807 10 6 0 3.054243 11.580006 5.621931 11 6 0 1.557319 12.026482 4.245350 12 6 0 -0.153847 10.397635 5.125030 13 6 0 -0.095303 9.165690 4.178130 14 6 0 -1.388811 8.304643 4.352360 15 6 0 -1.360950 7.081320 3.429147 16 6 0 -1.512524 7.859445 5.780982 17 6 0 -2.201511 7.289059 8.044137 18 6 0 -0.883915 7.042023 7.755056 19 6 0 3.024896 4.784677 11.230609 20 6 0 0.118504 6.472688 8.662164 21 6 0 -0.083104 6.450226 10.049400 22 6 0 0.864711 5.895748 10.894654 23 6 0 2.044320 5.357274 10.361275 24 6 0 2.261049 5.385485 8.977208 25 6 0 1.304654 5.938998 8.139588 26 6 0 0.032409 9.655124 2.744640 27 6 0 1.175275 9.360377 2.002061 28 6 0 1.310883 9.852728 0.711454 29 6 0 0.338007 10.644859 0.116704 30 6 0 -0.807305 10.946598 0.847589 31 6 0 -0.939703 10.451104 2.135425 32 1 0 4.000601 11.588770 6.144575 33 1 0 0.960634 12.413002 3.431070 34 1 0 0.909674 8.007576 5.336199 35 1 0 -2.252720 8.928884 4.106260 36 1 0 -2.738889 7.090513 8.960613 37 1 0 -0.979795 6.890204 10.475557 38 1 0 0.707519 5.883385 11.968447 39 1 0 3.177462 4.971065 8.569306 40 1 0 1.464482 5.958318 7.066829 41 1 0 1.957814 8.757772 2.446325 42 1 0 0.481252 11.014231 -0.893023 43 1 0 -1.600147 11.560975 0.433737 44 1 0 -0.963094 11.069064 4.832429 45 1 0 -0.321222 10.070226 6.152899 46 1 0 -0.468334 6.485592 3.631275 47 1 0 -2.245130 6.457319 3.585030 48 1 0 -1.336919 7.394335 2.382032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865291 0.000000 3 F 8.733372 5.428644 0.000000 4 O 4.635853 4.239402 4.785593 0.000000 5 N 5.395433 3.921215 5.500694 2.796447 0.000000 6 N 5.840054 5.213316 6.137796 3.043467 1.348692 7 N 7.584631 5.393896 5.327536 4.326520 2.190161 8 N 2.554907 5.224629 7.419536 2.753807 4.299456 9 N 9.349282 12.626723 13.095554 8.966077 10.005051 10 C 7.131222 5.889511 5.992033 3.938486 2.076761 11 C 6.573749 4.087571 4.972028 3.668163 1.348107 12 C 4.055712 3.015606 5.780458 2.424082 1.438165 13 C 4.017103 2.882154 4.876730 1.400715 2.470755 14 C 2.850329 2.983422 5.903748 2.437671 3.827573 15 C 3.743942 3.809142 5.661096 2.928892 5.016113 16 C 1.739058 4.190182 7.179688 2.931374 4.221185 17 C 1.716554 6.279606 9.534500 4.965997 5.832743 18 C 2.543372 6.297454 8.779986 4.057152 5.236664 19 C 8.189622 11.510096 12.199914 7.931744 9.005970 20 C 3.981884 7.574712 9.461175 4.720220 5.918145 21 C 4.704449 8.651892 10.794820 6.031663 6.885477 22 C 6.078540 9.876482 11.580338 6.912615 7.784740 23 C 6.764180 10.152195 11.168672 6.719529 7.841867 24 C 6.290060 9.254141 9.882921 5.570058 7.003325 25 C 4.972820 7.937927 8.959615 4.439296 5.994591 26 C 5.247969 2.379053 3.625400 2.349964 2.985555 27 C 6.423167 3.629744 2.350005 2.636648 3.581633 28 C 7.600533 4.087296 1.341356 4.023521 4.594093 29 C 7.836422 3.621489 2.352051 4.934758 5.084932 30 C 6.908818 2.348020 3.611057 4.787692 4.681841 31 C 5.576038 1.357955 4.070969 3.677108 3.674022 32 H 7.901670 6.963042 6.645809 4.664764 3.118337 33 H 6.786333 3.493550 4.684606 4.141945 2.136721 34 H 4.132462 4.777556 5.740702 0.974868 3.120185 35 H 2.848923 2.256497 6.239990 3.357746 4.123700 36 H 2.454827 7.190469 10.613790 6.028240 6.752953 37 H 4.430261 8.650637 11.314327 6.529618 7.126791 38 H 6.783471 10.735776 12.618221 7.931711 8.624107 39 H 7.116259 9.705286 9.731696 5.765546 7.346500 40 H 4.906164 7.326043 7.970618 3.600699 5.523418 41 H 6.566394 4.516082 2.597019 2.234499 3.670412 42 H 8.875734 4.510981 2.592022 5.978581 6.048146 43 H 7.343865 2.557696 4.511990 5.757627 5.426004 44 H 4.149706 2.310351 6.075676 3.361124 2.076647 45 H 3.449122 3.824339 6.738943 2.745952 2.037314 46 H 4.226698 4.648136 5.551287 2.575484 5.108328 47 H 3.521450 4.388563 6.639269 3.918505 5.933088 48 H 4.641971 3.486610 4.936554 3.313432 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326972 6.298602 0.000000 9 N 8.963139 10.974488 7.620738 0.000000 10 C 1.321011 1.357889 5.593082 9.656045 0.000000 11 C 2.205725 1.317772 5.567872 11.123948 2.082089 12 C 2.418198 3.591934 3.337673 9.959352 3.454960 13 C 3.272089 4.321675 2.944297 9.953051 4.222928 14 C 4.572492 5.829136 2.471454 10.029042 5.663968 15 C 5.680096 6.807332 3.164420 10.338890 6.673860 16 C 4.635969 6.352349 1.302427 8.882452 5.892642 17 C 5.885146 7.936154 2.304427 7.762343 7.204322 18 C 5.085399 7.221902 1.375641 6.859406 6.375939 19 C 8.026599 10.107852 6.475112 1.162596 8.811051 20 C 5.437208 7.668822 2.454150 5.392643 6.629199 21 C 6.312520 8.577397 3.722812 4.832254 7.467267 22 C 7.026037 9.267916 4.866388 3.509041 8.056454 23 C 6.971800 9.135896 5.077329 2.592677 7.886933 24 C 6.182804 8.281218 4.238313 3.513036 7.089367 25 C 5.365915 7.508505 2.857682 4.836246 6.420330 26 C 4.015855 4.260443 4.406302 11.285828 4.595155 27 C 4.356965 4.244908 5.177546 11.452777 4.643353 28 C 5.440951 4.805857 6.533421 12.766771 5.489588 29 C 6.146274 5.339323 7.199648 13.853672 6.209667 30 C 5.910004 5.347470 6.670614 13.724922 6.173095 31 C 4.915342 4.834085 5.335647 12.505322 5.420493 32 H 2.098683 2.148337 6.197710 9.299675 1.081124 33 H 3.233185 2.146560 6.075392 12.087155 3.142762 34 H 3.102313 4.806869 1.935237 8.104418 4.176490 35 H 5.074358 6.119508 3.319103 10.931138 6.122871 36 H 6.745021 8.830012 3.347059 7.718439 8.053739 37 H 6.668343 8.912185 4.061910 5.638752 7.862912 38 H 7.843307 10.074600 5.828184 3.484072 8.845161 39 H 6.469860 8.421395 4.882185 3.491919 7.237424 40 H 4.998418 7.006812 2.506863 5.654740 6.018176 41 H 4.117840 4.243285 4.925829 10.643927 4.387669 42 H 7.088875 6.053113 8.276866 14.854364 7.027447 43 H 6.715147 6.067678 7.428276 14.636045 6.970011 44 H 3.253485 3.987833 4.073520 10.907046 4.125938 45 H 2.493574 4.192353 2.731744 9.149944 3.735656 46 H 5.545346 6.777760 2.969552 9.597044 6.505714 47 H 6.583909 7.818516 3.478095 10.542588 7.646845 48 H 6.031352 6.808132 4.165809 11.286735 6.877434 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304513 1.554907 0.000000 14 C 4.747969 2.550053 1.563624 0.000000 15 C 5.799751 3.915491 2.550968 1.532847 0.000000 16 C 5.398731 2.952743 2.506776 1.501489 2.481850 17 C 7.141622 4.730472 4.785799 3.914220 4.695512 18 C 6.566771 4.325525 4.233943 3.664352 4.352309 19 C 10.168154 8.881880 8.869407 8.898386 9.239752 20 C 7.240377 5.290624 5.234934 4.919601 5.472082 21 C 8.214171 6.311613 6.468826 6.131884 6.771922 22 C 9.070769 7.388708 7.531657 7.326852 7.879908 23 C 9.062010 7.593117 7.570554 7.521996 7.913443 24 C 8.184653 6.767026 6.547785 6.575118 6.839277 25 C 7.230932 5.576220 5.297601 5.214799 5.531600 26 C 3.193872 2.500454 1.520115 2.535434 3.005739 27 C 3.505199 3.549000 2.527360 3.634971 3.696365 28 C 4.156243 4.682094 3.803580 4.789687 4.712245 29 C 4.521208 5.038489 4.344063 5.138024 5.153401 30 C 4.278127 4.361750 3.843316 4.427357 4.680955 31 C 3.628873 3.091629 2.556941 3.118300 3.634091 32 H 3.125424 4.440463 5.149238 6.560738 7.512449 33 H 1.080964 2.858893 3.495445 4.821543 5.815204 34 H 4.214379 2.624509 1.921544 2.517781 3.106531 35 H 4.912316 2.756880 2.171564 1.093883 2.160377 36 H 8.065661 5.686053 5.845258 4.953062 5.700519 37 H 8.463674 6.450768 6.754092 6.297736 7.059299 38 H 9.904848 8.243347 8.491589 8.262075 8.867539 39 H 8.432103 7.239359 6.898428 7.053101 7.174371 40 H 6.692680 5.108533 4.589635 4.584198 4.740985 41 H 3.752513 3.784669 2.716769 3.877910 3.845858 42 H 5.346536 6.082804 5.428270 6.192983 6.127206 43 H 4.971386 5.045133 4.692805 5.099408 5.394164 44 H 2.759310 1.091473 2.191803 2.837908 4.246127 45 H 3.315810 1.091662 2.183789 2.738424 4.175335 46 H 5.931426 4.199320 2.760639 2.162450 1.092021 47 H 6.775707 4.719232 3.508389 2.175933 1.093366 48 H 5.771079 4.235978 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613688 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230060 0.000000 21 C 4.716835 3.035189 2.501107 3.718733 1.401990 22 C 5.971348 4.412311 3.772097 2.452293 2.423572 23 C 6.315938 5.208455 4.266768 1.430084 2.799980 24 C 5.529574 4.940512 3.758800 2.454027 2.423172 25 C 4.145797 3.758320 2.480799 3.721035 1.401735 26 C 3.851059 6.218789 5.724702 10.231710 6.719554 27 C 4.874147 7.224938 6.535440 10.465382 7.335699 28 C 6.135545 8.525113 7.894905 11.801508 8.721251 29 C 6.577769 8.975230 8.533343 12.848346 9.512102 30 C 5.862270 8.192173 7.935028 12.667365 9.052103 31 C 4.509425 6.819353 6.573067 11.425796 7.716601 32 H 6.665930 7.782162 6.864769 8.550755 6.898060 33 H 5.689770 7.585140 7.137691 11.103393 7.959953 34 H 2.467148 4.186726 3.162297 7.043104 3.747516 35 H 2.120444 4.265973 4.329848 9.786931 5.693141 36 H 3.493605 1.080797 2.212836 6.609915 2.938618 37 H 4.823097 2.750178 2.726420 4.587035 2.160781 38 H 6.864265 5.083167 4.650567 2.668670 3.409652 39 H 6.173610 5.880668 4.631053 2.672180 3.408917 40 H 3.759023 4.020636 2.676386 4.598846 2.149727 41 H 4.895934 7.126893 6.261137 9.699886 6.873232 42 H 7.646579 10.047237 9.614125 13.865782 10.585783 43 H 6.504001 8.748091 8.633402 13.560298 9.826059 44 H 3.391649 5.112454 4.976452 9.815003 6.079753 45 H 2.538716 3.853201 3.471822 8.057088 4.408180 46 H 2.756636 4.808619 4.181853 8.534966 5.065016 47 H 2.706450 4.536224 4.425370 9.435347 5.600383 48 H 3.435117 5.728704 5.403585 10.204561 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977734 9.013788 8.973986 7.876646 6.673355 27 C 8.649402 9.548734 9.308948 8.101317 7.027931 28 C 10.035808 10.934090 10.670804 9.443609 8.396099 29 C 10.790308 11.789643 11.654239 10.481776 9.351267 30 C 10.267188 11.368827 11.396601 10.316563 9.094486 31 C 8.909085 10.036498 10.125023 9.094795 7.838764 32 H 7.637339 8.050314 7.774261 7.037797 6.570246 33 H 8.969191 9.909031 9.949141 9.046365 8.012566 34 H 5.062135 5.946282 5.793350 4.685992 3.506282 35 H 6.794990 8.062294 8.387261 7.527012 6.153215 36 H 2.940853 4.260741 5.276841 5.282686 4.283726 37 H 1.085930 2.137004 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203466 8.986674 8.614946 7.356405 6.386340 42 H 11.869510 12.856720 12.692658 11.500953 10.393462 43 H 10.994642 12.149120 12.260670 11.226593 9.971190 44 H 7.023164 8.176469 8.499247 7.738046 6.511340 45 H 5.323892 6.427826 6.746712 6.049102 4.863893 46 H 6.429774 7.408212 7.271824 6.102357 4.875155 47 H 6.816340 7.963484 8.094873 7.108450 5.797725 48 H 7.826362 8.919511 8.902287 7.776709 6.499644 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383402 2.729630 2.396939 1.386204 32 H 5.571812 5.487133 6.306126 7.116235 7.182368 33 H 2.989762 3.377374 3.751531 3.807758 3.456923 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757399 4.045366 5.007740 5.056975 4.096258 36 H 7.272939 8.300265 9.595785 10.015757 9.188120 37 H 8.272631 9.085495 10.457603 11.096841 10.449012 38 H 9.988013 10.565847 11.951553 12.777793 12.312769 39 H 8.109162 8.148836 9.437192 10.568866 10.545629 40 H 5.865026 6.108152 7.455254 8.457946 8.289928 41 H 2.145091 1.082991 2.151099 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710926 3.937413 4.861366 4.910283 3.989764 45 H 3.451607 4.469098 5.685102 6.099216 5.399130 46 H 3.329084 3.690553 4.798809 5.504716 5.269192 47 H 4.014897 4.757384 5.694863 6.019748 5.451105 48 H 2.667904 3.212603 3.980625 4.301510 3.905583 31 32 33 34 35 31 C 0.000000 32 H 6.463294 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431250 4.799193 4.799988 0.000000 35 H 2.815202 7.094628 4.787546 3.516005 0.000000 36 H 7.817534 8.578176 8.520047 5.223925 5.213512 37 H 9.068596 8.101745 9.159223 5.588525 6.807679 38 H 10.966573 8.792798 10.751129 6.967049 8.935998 39 H 9.400889 7.095837 9.311189 4.981591 8.066597 40 H 7.091120 6.243752 7.425332 2.739042 5.604179 41 H 3.370406 5.085724 3.914690 3.164294 4.529156 42 H 3.392303 7.889468 4.569917 6.930132 6.067628 43 H 2.136291 7.998926 4.033305 6.554386 4.565214 44 H 2.766994 5.160435 2.733259 3.624051 2.602081 45 H 4.082608 4.580852 3.813149 2.537051 3.036786 46 H 4.264393 7.233982 6.100510 2.668728 3.062568 47 H 4.444752 8.478928 6.765410 3.927171 2.525940 48 H 3.092319 7.761388 5.618385 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330149 0.000000 38 H 4.730957 2.467677 0.000000 39 H 6.296696 4.959805 4.299663 0.000000 40 H 4.747274 4.296781 4.960288 2.483225 0.000000 41 H 8.202116 8.751338 10.024776 7.301889 5.424885 42 H 11.084178 12.181415 13.848978 11.546648 9.480941 43 H 9.694811 11.092299 13.061772 11.508256 9.207585 44 H 6.002017 7.021969 8.978026 8.264021 6.083206 45 H 4.754688 5.406629 7.239375 6.639372 4.575128 46 H 5.824362 6.875282 8.441192 6.322165 3.977038 47 H 5.435220 7.019104 8.906695 7.513752 5.112059 48 H 6.733168 8.117071 9.917765 8.033321 5.644229 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528130 0.000000 44 H 4.423490 5.905078 4.471723 0.000000 45 H 4.544802 7.154028 6.047048 1.775758 0.000000 46 H 3.528895 6.471442 6.104487 4.764008 4.385183 47 H 4.924780 6.946335 6.032740 4.946495 4.832025 48 H 3.566280 5.209163 4.607172 4.432587 4.734075 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740529 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2707648088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2164030915 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 -0.000001176 -0.000000923 2 9 -0.000000186 -0.000000475 -0.000000389 3 9 0.000001057 0.000001070 0.000000584 4 8 0.000000275 0.000000349 0.000000090 5 7 -0.000000794 0.000000065 0.000000630 6 7 -0.000000813 0.000000566 0.000000402 7 7 -0.000000741 0.000000901 0.000001042 8 7 0.000000026 -0.000000283 -0.000000565 9 7 -0.000000462 0.000000606 0.000000422 10 6 -0.000001083 0.000000798 0.000000943 11 6 -0.000000884 0.000000426 0.000000534 12 6 -0.000000403 0.000000082 0.000000086 13 6 0.000000089 -0.000000056 -0.000000143 14 6 0.000000403 -0.000000408 -0.000000443 15 6 0.000000916 -0.000000336 -0.000000571 16 6 0.000000104 -0.000000621 -0.000000453 17 6 -0.000000427 -0.000000954 -0.000000720 18 6 -0.000000162 -0.000000524 -0.000000413 19 6 -0.000000236 0.000000366 0.000000468 20 6 -0.000000140 -0.000000331 -0.000000139 21 6 -0.000000482 -0.000000541 -0.000000118 22 6 -0.000000507 -0.000000283 -0.000000115 23 6 -0.000000269 0.000000129 0.000000169 24 6 0.000000113 0.000000271 0.000000343 25 6 0.000000253 0.000000026 -0.000000009 26 6 0.000000490 0.000000054 -0.000000031 27 6 0.000000524 0.000000509 0.000000317 28 6 0.000000734 0.000000675 0.000000472 29 6 0.000000802 0.000000382 0.000000105 30 6 0.000000320 0.000000047 -0.000000095 31 6 0.000000483 -0.000000247 -0.000000150 32 1 -0.000001121 0.000001084 0.000001142 33 1 -0.000000718 0.000000414 0.000000486 34 1 0.000000210 0.000000161 0.000000173 35 1 0.000000203 -0.000000695 -0.000000599 36 1 -0.000000430 -0.000001239 -0.000000866 37 1 -0.000000794 -0.000000782 -0.000000465 38 1 -0.000000823 -0.000000383 -0.000000155 39 1 0.000000268 0.000000646 0.000000442 40 1 0.000000365 0.000000221 0.000000042 41 1 0.000000645 0.000000805 0.000000390 42 1 0.000000856 0.000000563 0.000000229 43 1 0.000000299 -0.000000154 -0.000000271 44 1 -0.000000608 -0.000000384 -0.000000143 45 1 -0.000000635 -0.000000281 -0.000000068 46 1 0.000001092 -0.000000117 -0.000000381 47 1 0.000001143 -0.000000634 -0.000000829 48 1 0.000001121 -0.000000312 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001239 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000052 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 37 38 39 40 41 42 43 DE= 0.00D+00 DEPred=-5.30D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00229 0.00365 0.00406 0.00455 0.00591 Eigenvalues --- 0.00758 0.00936 0.01121 0.01453 0.01570 Eigenvalues --- 0.01800 0.01933 0.01977 0.02067 0.02112 Eigenvalues --- 0.02139 0.02157 0.02164 0.02187 0.02188 Eigenvalues --- 0.02191 0.02216 0.02224 0.02249 0.02267 Eigenvalues --- 0.02310 0.02340 0.02390 0.02411 0.02452 Eigenvalues --- 0.02510 0.02905 0.03541 0.03605 0.04591 Eigenvalues --- 0.04742 0.05130 0.05253 0.05462 0.05584 Eigenvalues --- 0.05719 0.05749 0.05986 0.07247 0.07398 Eigenvalues --- 0.07884 0.08049 0.08876 0.09170 0.12425 Eigenvalues --- 0.14577 0.15322 0.15667 0.15880 0.15947 Eigenvalues --- 0.15970 0.15999 0.16008 0.16008 0.16018 Eigenvalues --- 0.16115 0.16142 0.16154 0.17393 0.18859 Eigenvalues --- 0.19216 0.19732 0.20883 0.21962 0.22062 Eigenvalues --- 0.22521 0.22681 0.23055 0.23299 0.23845 Eigenvalues --- 0.23955 0.24270 0.24484 0.24683 0.24984 Eigenvalues --- 0.25013 0.25448 0.25733 0.26479 0.26912 Eigenvalues --- 0.28487 0.29063 0.29768 0.29933 0.31544 Eigenvalues --- 0.33068 0.34160 0.34849 0.36377 0.37694 Eigenvalues --- 0.38854 0.40921 0.41085 0.41975 0.43055 Eigenvalues --- 0.44309 0.44732 0.45794 0.46275 0.46362 Eigenvalues --- 0.47158 0.47214 0.47363 0.48303 0.48447 Eigenvalues --- 0.48918 0.49577 0.49754 0.50302 0.50379 Eigenvalues --- 0.50626 0.51149 0.52232 0.52301 0.54442 Eigenvalues --- 0.54935 0.56152 0.59277 0.59878 0.61021 Eigenvalues --- 0.61956 0.62582 0.63139 0.64686 0.65863 Eigenvalues --- 0.66179 0.66856 0.68206 0.74581 0.78246 Eigenvalues --- 0.86469 1.08416 1.41706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.26462656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28763478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53479 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 -0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14224 -0.00000 0.00000 0.00000 0.00000 3.14224 D1 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92879 0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03821 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58725 0.00000 0.00000 0.00001 0.00001 -1.58725 D15 2.55582 0.00000 0.00000 0.00001 0.00001 2.55583 D16 0.50356 0.00000 0.00000 0.00001 0.00001 0.50356 D17 1.42500 0.00000 0.00000 0.00001 0.00001 1.42500 D18 -0.71511 0.00000 0.00000 0.00001 0.00001 -0.71511 D19 -2.76738 0.00000 0.00000 0.00001 0.00001 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13278 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 0.00000 0.00000 0.88130 D31 3.00776 -0.00000 0.00000 0.00000 0.00000 3.00776 D32 -1.16145 0.00000 0.00000 0.00000 0.00000 -1.16145 D33 3.01112 0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14560 0.00000 0.00000 0.00000 0.00000 -1.14560 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95355 -0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06753 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 -0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 -0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33917 -0.00000 0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 0.00000 0.00000 -0.00000 -0.00000 -0.80060 D65 -1.81222 0.00000 0.00000 -0.00000 -0.00000 -1.81222 D66 1.33120 0.00000 0.00000 -0.00000 -0.00000 1.33120 D67 0.27660 -0.00000 0.00000 -0.00000 -0.00000 0.27659 D68 -2.86317 0.00000 0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84880 -0.00000 0.00000 -0.00001 -0.00001 2.84879 D74 -0.29225 -0.00000 0.00000 -0.00001 -0.00001 -0.29226 D75 -0.30744 -0.00000 0.00000 -0.00001 -0.00001 -0.30744 D76 2.83470 -0.00000 0.00000 -0.00001 -0.00001 2.83469 D77 3.12862 0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12743 0.00000 0.00000 0.00000 0.00000 -3.12743 D93 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.095657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998057 7.959866 6.679552 2 9 0 -2.064868 10.775464 2.823052 3 9 0 2.419949 9.554915 0.018260 4 8 0 1.044853 8.400302 4.454236 5 7 0 1.092564 11.115114 5.123303 6 7 0 2.056459 10.808948 6.015567 7 7 0 2.800402 12.353823 4.535346 8 7 0 -0.522653 7.364127 6.467373 9 7 0 3.819499 4.317036 11.938809 10 6 0 3.054242 11.580013 5.621922 11 6 0 1.557308 12.026492 4.245353 12 6 0 -0.153845 10.397632 5.125032 13 6 0 -0.095301 9.165689 4.178130 14 6 0 -1.388809 8.304641 4.352359 15 6 0 -1.360947 7.081318 3.429146 16 6 0 -1.512523 7.859443 5.780981 17 6 0 -2.201511 7.289061 8.044138 18 6 0 -0.883915 7.042022 7.755056 19 6 0 3.024893 4.784673 11.230610 20 6 0 0.118504 6.472686 8.662164 21 6 0 -0.083101 6.450234 10.049401 22 6 0 0.864714 5.895755 10.894655 23 6 0 2.044317 5.357271 10.361276 24 6 0 2.261044 5.385473 8.977208 25 6 0 1.304649 5.938987 8.139588 26 6 0 0.032412 9.655124 2.744641 27 6 0 1.175277 9.360377 2.002062 28 6 0 1.310885 9.852728 0.711456 29 6 0 0.338008 10.644859 0.116705 30 6 0 -0.807304 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000604 11.588778 6.144560 33 1 0 0.960616 12.413016 3.431080 34 1 0 0.909676 8.007574 5.336199 35 1 0 -2.252718 8.928882 4.106259 36 1 0 -2.738887 7.090517 8.960613 37 1 0 -0.979788 6.890219 10.475558 38 1 0 0.707525 5.883399 11.968449 39 1 0 3.177453 4.971045 8.569306 40 1 0 1.464475 5.958301 7.066828 41 1 0 1.957816 8.757772 2.446326 42 1 0 0.481254 11.014232 -0.893022 43 1 0 -1.600145 11.560976 0.433739 44 1 0 -0.963095 11.069059 4.832434 45 1 0 -0.321217 10.070222 6.152900 46 1 0 -0.468331 6.485590 3.631275 47 1 0 -2.245127 6.457317 3.585028 48 1 0 -1.336915 7.394333 2.382031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865288 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239401 4.785593 0.000000 5 N 5.395431 3.921211 5.500693 2.796449 0.000000 6 N 5.840058 5.213312 6.137786 3.043465 1.348691 7 N 7.584629 5.393888 5.327540 4.326529 2.190161 8 N 2.554907 5.224628 7.419536 2.753808 4.299460 9 N 9.349281 12.626722 13.095556 8.966078 10.005057 10 C 7.131225 5.889505 5.992026 3.938489 2.076760 11 C 6.573744 4.087563 4.972037 3.668173 1.348107 12 C 4.055709 3.015606 5.780459 2.424082 1.438165 13 C 4.017102 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743944 3.809144 5.661096 2.928891 5.016114 16 C 1.739058 4.190181 7.179687 2.931374 4.221186 17 C 1.716554 6.279603 9.534500 4.965997 5.832742 18 C 2.543372 6.297452 8.779986 4.057152 5.236666 19 C 8.189622 11.510095 12.199916 7.931745 9.005975 20 C 3.981884 7.574711 9.461176 4.720221 5.918147 21 C 4.704449 8.651887 10.794818 6.031660 6.885473 22 C 6.078540 9.876477 11.580336 6.912613 7.784738 23 C 6.764179 10.152194 11.168674 6.719530 7.841871 24 C 6.290060 9.254143 9.882926 5.570062 7.003336 25 C 4.972820 7.937929 8.959620 4.439300 5.994602 26 C 5.247967 2.379053 3.625400 2.349964 2.985553 27 C 6.423166 3.629744 2.350005 2.636647 3.581632 28 C 7.600531 4.087296 1.341356 4.023521 4.594091 29 C 7.836420 3.621489 2.352051 4.934758 5.084930 30 C 6.908816 2.348020 3.611057 4.787692 4.681837 31 C 5.576036 1.357955 4.070969 3.677107 3.674019 32 H 7.901675 6.963035 6.645797 4.664765 3.118337 33 H 6.786324 3.493541 4.684627 4.141958 2.136721 34 H 4.132463 4.777556 5.740701 0.974867 3.120188 35 H 2.848922 2.256496 6.239989 3.357746 4.123700 36 H 2.454828 7.190466 10.613790 6.028239 6.752952 37 H 4.430261 8.650629 11.314322 6.529612 7.126781 38 H 6.783471 10.735770 12.618218 7.931708 8.624101 39 H 7.116259 9.705290 9.731704 5.765552 7.346515 40 H 4.906163 7.326048 7.970626 3.600708 5.523435 41 H 6.566394 4.516082 2.597019 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048143 43 H 7.343863 2.557696 4.511990 5.757627 5.426000 44 H 4.149698 2.310351 6.075680 3.361124 2.076646 45 H 3.449120 3.824340 6.738942 2.745950 2.037314 46 H 4.226700 4.648137 5.551288 2.575484 5.108330 47 H 3.521453 4.388565 6.639268 3.918505 5.933088 48 H 4.641972 3.486612 4.936553 3.313431 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326978 6.298610 0.000000 9 N 8.963148 10.974505 7.620738 0.000000 10 C 1.321011 1.357890 5.593091 9.656061 0.000000 11 C 2.205725 1.317773 5.567877 11.123959 2.082089 12 C 2.418198 3.591934 3.337672 9.959351 3.454960 13 C 3.272087 4.321678 2.944297 9.953051 4.222928 14 C 4.572493 5.829138 2.471453 10.029042 5.663970 15 C 5.680094 6.807336 3.164418 10.338889 6.673861 16 C 4.635973 6.352353 1.302427 8.882452 5.892647 17 C 5.885151 7.936155 2.304427 7.762342 7.204327 18 C 5.085406 7.221908 1.375641 6.859405 6.375947 19 C 8.026607 10.107868 6.475113 1.162596 8.811067 20 C 5.437215 7.668832 2.454150 5.392643 6.629210 21 C 6.312521 8.577398 3.722812 4.832254 7.467271 22 C 7.026039 9.267921 4.866388 3.509040 8.056460 23 C 6.971808 9.135910 5.077330 2.592676 7.886947 24 C 6.182819 8.281240 4.238314 3.513036 7.089389 25 C 5.365930 7.508526 2.857684 4.836246 6.420350 26 C 4.015849 4.260443 4.406302 11.285829 4.595150 27 C 4.356956 4.244912 5.177546 11.452778 4.643348 28 C 5.440941 4.805858 6.533421 12.766773 5.489580 29 C 6.146265 5.339319 7.199648 13.853673 6.209658 30 C 5.909997 5.347462 6.670613 13.724923 6.173085 31 C 4.915335 4.834079 5.335647 12.505322 5.420486 32 H 2.098683 2.148337 6.197720 9.299695 1.081124 33 H 3.233185 2.146560 6.075397 12.087165 3.142762 34 H 3.102313 4.806879 1.935238 8.104419 4.176496 35 H 5.074359 6.119507 3.319103 10.931138 6.122872 36 H 6.745026 8.830012 3.347059 7.718437 8.053744 37 H 6.668339 8.912178 4.061909 5.638752 7.862910 38 H 7.843306 10.074599 5.828183 3.484072 8.845163 39 H 6.469878 8.421426 4.882186 3.491919 7.237452 40 H 4.998438 7.006841 2.506864 5.654740 6.018203 41 H 4.117832 4.243294 4.925829 10.643929 4.387666 42 H 7.088866 6.053108 8.276866 14.854366 7.027437 43 H 6.715140 6.067668 7.428275 14.636045 6.970001 44 H 3.253486 3.987830 4.073517 10.907043 4.125938 45 H 2.493576 4.192353 2.731743 9.149940 3.735657 46 H 5.545345 6.777767 2.969551 9.597043 6.505717 47 H 6.583909 7.818520 3.478093 10.542587 7.646847 48 H 6.031349 6.808135 4.165808 11.286734 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304517 1.554907 0.000000 14 C 4.747971 2.550053 1.563624 0.000000 15 C 5.799755 3.915491 2.550968 1.532847 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481850 17 C 7.141619 4.730468 4.785798 3.914220 4.695514 18 C 6.566774 4.325523 4.233942 3.664351 4.352309 19 C 10.168164 8.881879 8.869407 8.898386 9.239751 20 C 7.240382 5.290622 5.234934 4.919600 5.472082 21 C 8.214169 6.311606 6.468822 6.131883 6.771922 22 C 9.070769 7.388702 7.531654 7.326851 7.879908 23 C 9.062019 7.593116 7.570554 7.521996 7.913443 24 C 8.184670 6.767029 6.547788 6.575119 6.839276 25 C 7.230948 5.576224 5.297604 5.214800 5.531598 26 C 3.193875 2.500454 1.520115 2.535434 3.005740 27 C 3.505206 3.549001 2.527360 3.634970 3.696365 28 C 4.156249 4.682095 3.803579 4.789686 4.712244 29 C 4.521210 5.038490 4.344062 5.138023 5.153401 30 C 4.278124 4.361751 3.843316 4.427356 4.680956 31 C 3.628869 3.091629 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149238 6.560740 7.512450 33 H 1.080964 2.858893 3.495451 4.821545 5.815210 34 H 4.214388 2.624509 1.921544 2.517782 3.106531 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065657 5.686048 5.845257 4.953062 5.700521 37 H 8.463663 6.450756 6.754085 6.297734 7.059300 38 H 9.904843 8.243338 8.491585 8.262073 8.867540 39 H 8.432127 7.239366 6.898433 7.053102 7.174369 40 H 6.692704 5.108542 4.589642 4.584200 4.740982 41 H 3.752524 3.784669 2.716769 3.877910 3.845858 42 H 5.346537 6.082805 5.428270 6.192983 6.127206 43 H 4.971380 5.045134 4.692805 5.099407 5.394165 44 H 2.759307 1.091473 2.191803 2.837906 4.246126 45 H 3.315809 1.091662 2.183789 2.738426 4.175335 46 H 5.931433 4.199320 2.760640 2.162450 1.092021 47 H 6.775710 4.719232 3.508389 2.175933 1.093366 48 H 5.771083 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716835 3.035189 2.501107 3.718733 1.401990 22 C 5.971348 4.412311 3.772097 2.452293 2.423572 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529575 4.940512 3.758800 2.454027 2.423172 25 C 4.145797 3.758320 2.480799 3.721035 1.401735 26 C 3.851059 6.218788 5.724702 10.231711 6.719553 27 C 4.874146 7.224937 6.535440 10.465383 7.335699 28 C 6.135545 8.525112 7.894904 11.801509 8.721251 29 C 6.577768 8.975228 8.533342 12.848347 9.512101 30 C 5.862269 8.192171 7.935027 12.667365 9.052102 31 C 4.509424 6.819351 6.573065 11.425796 7.716600 32 H 6.665936 7.782171 6.864780 8.550775 6.898074 33 H 5.689770 7.585134 7.137691 11.103402 7.959956 34 H 2.467149 4.186727 3.162298 7.043104 3.747516 35 H 2.120444 4.265973 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609914 2.938617 37 H 4.823096 2.750179 2.726420 4.587035 2.160781 38 H 6.864264 5.083167 4.650567 2.668670 3.409652 39 H 6.173611 5.880667 4.631053 2.672180 3.408917 40 H 3.759024 4.020635 2.676386 4.598846 2.149727 41 H 4.895934 7.126893 6.261137 9.699888 6.873233 42 H 7.646578 10.047235 9.614124 13.865784 10.585783 43 H 6.504000 8.748089 8.633400 13.560298 9.826058 44 H 3.391644 5.112445 4.976446 9.814999 6.079747 45 H 2.538716 3.853198 3.471818 8.057084 4.408176 46 H 2.756636 4.808621 4.181853 8.534965 5.065016 47 H 2.706450 4.536227 4.425371 9.435346 5.600383 48 H 3.435117 5.728705 5.403585 10.204560 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977730 9.013785 8.973986 7.876649 6.673358 27 C 8.649400 9.548732 9.308949 8.101321 7.027935 28 C 10.035805 10.934087 10.670805 9.443613 8.396104 29 C 10.790304 11.789641 11.654240 10.481780 9.351271 30 C 10.267184 11.368824 11.396601 10.316566 9.094489 31 C 8.909081 10.036494 10.125023 9.094798 7.838767 32 H 7.637346 8.050324 7.774279 7.037822 6.570270 33 H 8.969186 9.909029 9.949148 9.046381 8.012581 34 H 5.062133 5.946280 5.793351 4.685996 3.506287 35 H 6.794989 8.062293 8.387261 7.527013 6.153216 36 H 2.940854 4.260741 5.276840 5.282685 4.283724 37 H 1.085930 2.137004 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203464 8.986673 8.614947 7.356410 6.386345 42 H 11.869507 12.856717 12.692658 11.500957 10.393465 43 H 10.994638 12.149116 12.260670 11.226596 9.971193 44 H 7.023153 8.176460 8.499243 7.738047 6.511342 45 H 5.323883 6.427818 6.746708 6.049103 4.863894 46 H 6.429774 7.408212 7.271823 6.102355 4.875153 47 H 6.816342 7.963486 8.094872 7.108447 5.797722 48 H 7.826362 8.919511 8.902286 7.776708 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571806 5.487124 6.306115 7.116223 7.182357 33 H 2.989771 3.377392 3.751548 3.807768 3.456925 34 H 3.193772 3.607920 4.995379 5.875814 5.633248 35 H 2.757399 4.045365 5.007738 5.056973 4.096257 36 H 7.272937 8.300264 9.595784 10.015755 9.188118 37 H 8.272625 9.085489 10.457597 11.096835 10.449005 38 H 9.988008 10.565843 11.951549 12.777788 12.312764 39 H 8.109168 8.148843 9.437199 10.568873 10.545635 40 H 5.865033 6.108160 7.455261 8.457953 8.289934 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861369 4.910287 3.989767 45 H 3.451607 4.469098 5.685102 6.099216 5.399132 46 H 3.329085 3.690553 4.798810 5.504717 5.269193 47 H 4.014897 4.757384 5.694862 6.019748 5.451105 48 H 2.667905 3.212602 3.980625 4.301510 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463286 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431250 4.799198 4.799999 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817532 8.578185 8.520039 5.223925 5.213512 37 H 9.068589 8.101746 9.159210 5.588521 6.807677 38 H 10.966568 8.792804 10.751122 6.967046 8.935996 39 H 9.400894 7.095869 9.311212 4.981597 8.066599 40 H 7.091126 6.243781 7.425355 2.739052 5.604181 41 H 3.370405 5.085717 3.914710 3.164294 4.529155 42 H 3.392303 7.889454 4.569927 6.930131 6.067627 43 H 2.136291 7.998915 4.033301 6.554386 4.565213 44 H 2.766996 5.160435 2.733254 3.624050 2.602079 45 H 4.082609 4.580854 3.813147 2.537048 3.036790 46 H 4.264394 7.233983 6.100520 2.668728 3.062568 47 H 4.444752 8.478929 6.765414 3.927172 2.525940 48 H 3.092320 7.761385 5.618392 3.761694 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330152 0.000000 38 H 4.730958 2.467678 0.000000 39 H 6.296694 4.959805 4.299663 0.000000 40 H 4.747272 4.296781 4.960289 2.483225 0.000000 41 H 8.202116 8.751333 10.024773 7.301897 5.424894 42 H 11.084177 12.181409 13.848974 11.546655 9.480948 43 H 9.694809 11.092291 13.061766 11.508261 9.207591 44 H 6.002008 7.021953 8.978015 8.264026 6.083212 45 H 4.754684 5.406616 7.239364 6.639375 4.575134 46 H 5.824364 6.875283 8.441193 6.322163 3.977034 47 H 5.435224 7.019108 8.906698 7.513747 5.112054 48 H 6.733170 8.117071 9.917765 8.033319 5.644227 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423492 5.905082 4.471726 0.000000 45 H 4.544800 7.154029 6.047049 1.775758 0.000000 46 H 3.528895 6.471443 6.104489 4.764007 4.385182 47 H 4.924780 6.946334 6.032741 4.946493 4.832026 48 H 3.566279 5.209163 4.607173 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2706543691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162926593 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000004 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(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000001186 -0.000000819 2 9 -0.000000248 -0.000000456 -0.000000346 3 9 0.000001000 0.000001088 0.000000635 4 8 0.000000377 0.000000462 -0.000000223 5 7 -0.000000941 0.000000147 0.000000530 6 7 -0.000000652 0.000000473 0.000000642 7 7 -0.000000922 0.000000754 0.000001048 8 7 0.000000283 -0.000000312 -0.000000559 9 7 -0.000000508 0.000000631 0.000000377 10 6 -0.000001095 0.000000909 0.000000847 11 6 -0.000000580 0.000000589 0.000000423 12 6 -0.000000455 -0.000000057 0.000000049 13 6 0.000000064 -0.000000065 -0.000000067 14 6 0.000000439 -0.000000427 -0.000000460 15 6 0.000000906 -0.000000308 -0.000000603 16 6 -0.000000111 -0.000000567 -0.000000528 17 6 -0.000000485 -0.000000934 -0.000000801 18 6 -0.000000378 -0.000000506 -0.000000261 19 6 -0.000000351 0.000000440 0.000000374 20 6 -0.000000191 -0.000000310 -0.000000137 21 6 -0.000000440 -0.000000578 0.000000064 22 6 -0.000000347 -0.000000369 -0.000000188 23 6 -0.000000297 0.000000133 0.000000204 24 6 0.000000157 0.000000236 0.000000592 25 6 0.000000389 -0.000000027 -0.000000020 26 6 0.000000440 0.000000035 0.000000065 27 6 0.000000669 0.000000522 0.000000180 28 6 0.000000718 0.000000712 0.000000401 29 6 0.000000823 0.000000356 0.000000162 30 6 0.000000388 0.000000052 -0.000000198 31 6 0.000000400 -0.000000161 -0.000000246 32 1 -0.000001163 0.000001071 0.000001155 33 1 -0.000000720 0.000000366 0.000000484 34 1 0.000000138 0.000000027 0.000000468 35 1 0.000000197 -0.000000670 -0.000000608 36 1 -0.000000400 -0.000001235 -0.000000914 37 1 -0.000000793 -0.000000786 -0.000000493 38 1 -0.000000836 -0.000000383 -0.000000242 39 1 0.000000233 0.000000673 0.000000420 40 1 0.000000369 0.000000238 -0.000000054 41 1 0.000000669 0.000000769 0.000000424 42 1 0.000000838 0.000000553 0.000000266 43 1 0.000000309 -0.000000177 -0.000000245 44 1 -0.000000647 -0.000000344 -0.000000165 45 1 -0.000000653 -0.000000299 0.000000014 46 1 0.000001142 -0.000000140 -0.000000357 47 1 0.000001118 -0.000000644 -0.000000815 48 1 0.000001124 -0.000000295 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000068 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 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 36 37 38 39 40 41 42 44 DE= -2.09D-11 DEPred=-3.10D-12 R= 6.76D+00 Trust test= 6.76D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00000 0.00011 0.00277 0.00347 0.00439 Eigenvalues --- 0.00555 0.00802 0.00955 0.01296 0.01459 Eigenvalues --- 0.01647 0.01814 0.01914 0.01950 0.02027 Eigenvalues --- 0.02037 0.02129 0.02156 0.02160 0.02178 Eigenvalues --- 0.02186 0.02211 0.02212 0.02217 0.02247 Eigenvalues --- 0.02293 0.02310 0.02341 0.02388 0.02391 Eigenvalues --- 0.02500 0.02603 0.02957 0.03232 0.03766 Eigenvalues --- 0.04552 0.04675 0.05217 0.05340 0.05536 Eigenvalues --- 0.05591 0.05716 0.05941 0.06942 0.07185 Eigenvalues --- 0.07214 0.07791 0.08592 0.09053 0.11683 Eigenvalues --- 0.13243 0.14857 0.15155 0.15224 0.15769 Eigenvalues --- 0.15923 0.15941 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16102 0.16151 0.16736 0.17812 Eigenvalues --- 0.18539 0.19010 0.20146 0.21454 0.21871 Eigenvalues --- 0.22114 0.22474 0.22749 0.22890 0.23584 Eigenvalues --- 0.23725 0.24029 0.24181 0.24527 0.24976 Eigenvalues --- 0.25024 0.25163 0.25650 0.25742 0.26535 Eigenvalues --- 0.28280 0.28693 0.29052 0.29656 0.30257 Eigenvalues --- 0.33036 0.33628 0.34509 0.36614 0.36981 Eigenvalues --- 0.37586 0.39488 0.40611 0.40911 0.41203 Eigenvalues --- 0.43558 0.43674 0.44494 0.45898 0.46303 Eigenvalues --- 0.46633 0.47085 0.47294 0.47911 0.48380 Eigenvalues --- 0.48600 0.48787 0.48900 0.49579 0.50224 Eigenvalues --- 0.50431 0.51039 0.51418 0.52091 0.52550 Eigenvalues --- 0.54507 0.56376 0.57933 0.59148 0.59996 Eigenvalues --- 0.62049 0.62410 0.62535 0.63531 0.64965 Eigenvalues --- 0.65900 0.67413 0.69028 0.72938 0.78490 Eigenvalues --- 0.87847 0.96101 1.46062 Eigenvalue 1 is 1.04D-08 Eigenvector: D63 D65 D67 D16 D14 1 -0.28659 -0.28203 -0.26703 0.24202 0.24138 D15 D64 D66 D76 D68 1 0.23018 -0.20003 -0.19548 0.19091 -0.18047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.18606866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.30218 -0.30218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 -0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24381 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 0.00000 -0.00000 0.00000 -0.00000 2.64697 R6 1.84223 0.00000 -0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 -0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 -0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 -0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00001 2.59959 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 -0.00001 -0.00001 2.93834 R19 2.06258 0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 0.00001 0.00001 2.95484 R22 2.87260 0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59152 R30 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 -0.00001 -0.00001 2.70246 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R40 2.62030 0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04973 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05045 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10059 A5 2.26117 0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 -0.00000 -0.00000 -0.00000 1.78327 A8 1.96359 -0.00000 -0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 -0.00000 -0.00000 2.14819 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 0.00000 0.00000 0.00001 0.00001 1.94112 A16 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 -0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 -0.00000 -0.00000 -0.00001 -0.00001 1.91934 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 -0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 -0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 -0.00001 -0.00001 1.91483 A25 1.89900 0.00000 0.00000 0.00001 0.00001 1.89901 A26 1.93037 0.00000 -0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 -0.00000 0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 0.00000 -0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 -0.00000 0.00000 0.00000 1.91165 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00001 0.00001 2.14705 A41 2.15505 -0.00000 -0.00000 -0.00001 -0.00001 2.15504 A42 1.92694 -0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 -0.00001 -0.00001 2.11198 A44 2.24383 -0.00000 -0.00000 0.00001 0.00001 2.24384 A45 1.99046 -0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 0.00000 -0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 -0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 -0.00000 0.00000 0.00000 2.08920 A50 2.07655 -0.00000 0.00000 -0.00001 -0.00001 2.07655 A51 2.10785 -0.00000 -0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00001 -0.00001 2.08005 A54 2.09101 0.00000 -0.00000 0.00000 0.00000 2.09102 A55 2.10481 -0.00000 -0.00000 -0.00000 -0.00000 2.10480 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 -0.00000 0.00000 0.00000 2.09724 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13707 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 -0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14469 A85 3.14224 -0.00000 0.00000 -0.00004 -0.00004 3.14220 D1 -0.00078 -0.00000 0.00000 -0.00001 -0.00001 -0.00079 D2 -3.14071 -0.00000 0.00000 0.00001 0.00001 -3.14070 D3 0.00840 0.00000 -0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 -0.00001 -0.00001 -3.10464 D5 1.18929 -0.00000 -0.00000 0.00001 0.00001 1.18930 D6 -0.92880 0.00000 -0.00000 0.00002 0.00002 -0.92878 D7 -3.03232 0.00000 -0.00000 0.00002 0.00002 -3.03230 D8 0.01233 0.00000 -0.00000 0.00001 0.00001 0.01235 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04807 D10 -0.01516 -0.00000 0.00000 -0.00001 -0.00001 -0.01517 D11 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D12 -3.03822 -0.00000 -0.00000 -0.00000 -0.00000 -3.03822 D13 0.10633 0.00000 -0.00000 0.00003 0.00002 0.10636 D14 -1.58725 0.00000 0.00000 0.00003 0.00003 -1.58721 D15 2.55583 0.00000 0.00000 0.00003 0.00003 2.55586 D16 0.50356 -0.00000 0.00000 0.00003 0.00003 0.50359 D17 1.42500 0.00000 0.00000 0.00001 0.00002 1.42502 D18 -0.71511 0.00000 0.00000 0.00001 0.00001 -0.71509 D19 -2.76737 -0.00000 0.00000 0.00001 0.00001 -2.76736 D20 -0.00606 -0.00000 0.00000 -0.00001 -0.00001 -0.00607 D21 3.12778 -0.00000 0.00000 -0.00001 -0.00001 3.12777 D22 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 -0.00000 -0.00000 -0.00000 -3.13630 D24 0.01047 0.00000 -0.00000 0.00001 0.00001 0.01048 D25 -3.13423 -0.00000 -0.00000 -0.00002 -0.00002 -3.13424 D26 -0.00714 -0.00000 -0.00000 0.00001 0.00001 -0.00713 D27 3.13278 -0.00000 -0.00000 -0.00001 -0.00001 3.13277 D28 0.01400 0.00000 0.00000 -0.00001 -0.00001 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 0.00001 0.00001 0.88131 D31 3.00776 -0.00000 0.00000 0.00000 0.00000 3.00776 D32 -1.16145 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 0.00001 0.00001 3.01114 D34 -1.14560 -0.00000 0.00000 0.00001 0.00001 -1.14559 D35 0.96838 0.00000 0.00000 0.00001 0.00001 0.96839 D36 -1.17290 -0.00000 0.00000 0.00001 0.00001 -1.17289 D37 0.95356 -0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 -0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 0.00001 0.00001 -1.02052 D40 1.09888 0.00000 0.00000 0.00001 0.00001 1.09889 D41 -3.11900 0.00000 0.00000 0.00001 0.00001 -3.11899 D42 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D43 -1.02313 0.00000 0.00000 0.00001 0.00001 -1.02312 D44 1.04217 0.00000 0.00000 0.00001 0.00001 1.04218 D45 1.04568 -0.00000 0.00000 0.00001 0.00001 1.04569 D46 -3.11809 -0.00000 0.00000 0.00001 0.00001 -3.11808 D47 -1.05279 -0.00000 0.00000 0.00001 0.00001 -1.05278 D48 -0.04909 -0.00000 0.00000 -0.00001 -0.00001 -0.04910 D49 3.13922 -0.00000 -0.00000 0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 0.00000 -0.00000 0.00001 0.00001 -1.06779 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 0.00001 0.00001 1.03664 D54 0.99809 -0.00000 0.00000 0.00002 0.00002 0.99811 D55 3.09734 -0.00000 0.00000 0.00002 0.00002 3.09735 D56 -1.08689 -0.00000 0.00000 0.00001 0.00001 -1.08688 D57 -1.12103 0.00000 0.00000 0.00002 0.00002 -1.12102 D58 0.97821 -0.00000 0.00000 0.00002 0.00002 0.97823 D59 3.07717 -0.00000 0.00000 0.00001 0.00001 3.07718 D60 3.08377 0.00000 0.00000 0.00001 0.00001 3.08379 D61 -1.10017 0.00000 0.00000 0.00001 0.00001 -1.10015 D62 0.99879 0.00000 0.00000 0.00001 0.00001 0.99880 D63 2.33916 0.00000 -0.00000 -0.00007 -0.00007 2.33909 D64 -0.80060 0.00000 -0.00000 -0.00005 -0.00005 -0.80065 D65 -1.81222 0.00000 -0.00000 -0.00007 -0.00007 -1.81230 D66 1.33120 0.00000 -0.00000 -0.00005 -0.00005 1.33115 D67 0.27659 0.00000 -0.00000 -0.00007 -0.00007 0.27652 D68 -2.86317 0.00000 -0.00000 -0.00005 -0.00005 -2.86322 D69 -0.01428 -0.00000 0.00000 -0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D71 3.09600 -0.00000 -0.00000 0.00001 0.00001 3.09601 D72 -0.03162 0.00000 -0.00000 0.00000 0.00000 -0.03162 D73 2.84879 0.00000 -0.00000 0.00009 0.00009 2.84888 D74 -0.29226 0.00000 -0.00000 0.00009 0.00009 -0.29217 D75 -0.30744 -0.00000 -0.00000 0.00010 0.00010 -0.30734 D76 2.83469 0.00000 -0.00000 0.00010 0.00010 2.83479 D77 3.12862 0.00000 -0.00000 0.00001 0.00001 3.12863 D78 -0.03686 0.00000 -0.00000 0.00001 0.00001 -0.03685 D79 -0.01351 0.00000 -0.00000 0.00000 0.00000 -0.01350 D80 3.10419 -0.00000 -0.00000 0.00001 0.00001 3.10420 D81 -3.13201 -0.00000 0.00000 -0.00001 -0.00001 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00001 -0.00001 0.00312 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01011 D84 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13795 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 -0.00000 0.00000 0.00000 3.13736 D87 -3.11091 0.00000 0.00000 -0.00001 -0.00001 -3.11092 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D90 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12743 0.00000 0.00000 -0.00000 -0.00000 -3.12743 D93 3.13866 0.00000 -0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 -0.00000 0.00000 0.00000 -3.13533 D99 3.13920 0.00000 -0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 -0.00000 0.00001 0.00001 0.00414 D101 -3.09797 -0.00000 -0.00000 0.00001 0.00001 -3.09797 D102 0.02883 -0.00000 -0.00000 0.00001 0.00001 0.02884 D103 -0.00075 0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 -0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00001 -0.00001 -0.03499 D106 3.09508 0.00000 0.00000 -0.00001 -0.00001 3.09507 D107 -3.13113 -0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 -0.00001 -0.00001 -0.00149 D115 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 -0.00000 -0.00001 -0.00001 3.13770 D117 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00001 0.00001 -3.13949 D120 0.00201 0.00000 0.00000 0.00001 0.00001 0.00202 D121 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.351719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998027 7.959986 6.679598 2 9 0 -2.064866 10.775456 2.823028 3 9 0 2.419959 9.554879 0.018259 4 8 0 1.044861 8.400309 4.454235 5 7 0 1.092548 11.115140 5.123296 6 7 0 2.056460 10.808971 6.015540 7 7 0 2.800358 12.353892 4.535344 8 7 0 -0.522659 7.364114 6.467374 9 7 0 3.819484 4.316933 11.938764 10 6 0 3.054222 11.580066 5.621904 11 6 0 1.557268 12.026537 4.245354 12 6 0 -0.153847 10.397636 5.125020 13 6 0 -0.095294 9.165693 4.178126 14 6 0 -1.388805 8.304638 4.352365 15 6 0 -1.360930 7.081299 3.429172 16 6 0 -1.512521 7.859464 5.780994 17 6 0 -2.201486 7.289163 8.044176 18 6 0 -0.883908 7.042049 7.755073 19 6 0 3.024876 4.784611 11.230596 20 6 0 0.118505 6.472685 8.662171 21 6 0 -0.083119 6.450170 10.049405 22 6 0 0.864691 5.895672 10.894649 23 6 0 2.044311 5.357230 10.361269 24 6 0 2.261056 5.385490 8.977208 25 6 0 1.304668 5.939022 8.139594 26 6 0 0.032414 9.655110 2.744632 27 6 0 1.175281 9.360359 2.002057 28 6 0 1.310894 9.852699 0.711448 29 6 0 0.338020 10.644829 0.116691 30 6 0 -0.807294 10.946573 0.847572 31 6 0 -0.939696 10.451087 2.135410 32 1 0 4.000589 11.588839 6.144534 33 1 0 0.960558 12.413079 3.431100 34 1 0 0.909676 8.007577 5.336195 35 1 0 -2.252715 8.928871 4.106252 36 1 0 -2.738860 7.090675 8.960667 37 1 0 -0.979820 6.890116 10.475572 38 1 0 0.707483 5.883270 11.968439 39 1 0 3.177477 4.971094 8.569302 40 1 0 1.464510 5.958375 7.066839 41 1 0 1.957817 8.757755 2.446328 42 1 0 0.481273 11.014202 -0.893036 43 1 0 -1.600132 11.560947 0.433709 44 1 0 -0.963107 11.069050 4.832421 45 1 0 -0.321215 10.070222 6.152888 46 1 0 -0.468320 6.485574 3.631325 47 1 0 -2.245116 6.457305 3.585049 48 1 0 -1.336881 7.394297 2.382051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865264 0.000000 3 F 8.733367 5.428646 0.000000 4 O 4.635845 4.239405 4.785584 0.000000 5 N 5.395357 3.921209 5.500712 2.796467 0.000000 6 N 5.839994 5.213308 6.137773 3.043462 1.348690 7 N 7.584557 5.393875 5.327591 4.326565 2.190162 8 N 2.554907 5.224645 7.419538 2.753824 4.299493 9 N 9.349284 12.626746 13.095541 8.966084 10.005119 10 C 7.131158 5.889496 5.992037 3.938508 2.076760 11 C 6.573667 4.087550 4.972089 3.668205 1.348106 12 C 4.055639 3.015610 5.780461 2.424081 1.438164 13 C 4.017082 2.882159 4.876727 1.400715 2.470761 14 C 2.850332 2.983433 5.903750 2.437675 3.827580 15 C 3.743988 3.809164 5.661100 2.928885 5.016122 16 C 1.739058 4.190186 7.179690 2.931382 4.221182 17 C 1.716553 6.279593 9.534494 4.965993 5.832693 18 C 2.543374 6.297464 8.779986 4.057160 5.236669 19 C 8.189624 11.510121 12.199913 7.931759 9.006031 20 C 3.981887 7.574730 9.461175 4.720232 5.918174 21 C 4.704448 8.651933 10.794837 6.031692 6.885542 22 C 6.078539 9.876521 11.580351 6.912641 7.784811 23 C 6.764186 10.152221 11.168672 6.719545 7.841922 24 C 6.290071 9.254148 9.882906 5.570058 7.003352 25 C 4.972833 7.937930 8.959597 4.439291 5.994602 26 C 5.247950 2.379055 3.625400 2.349961 2.985567 27 C 6.423155 3.629744 2.350004 2.636642 3.581652 28 C 7.600525 4.087298 1.341355 4.023514 4.594109 29 C 7.836411 3.621490 2.352052 4.934752 5.084939 30 C 6.908802 2.348019 3.611057 4.787688 4.681841 31 C 5.576016 1.357954 4.070971 3.677106 3.674023 32 H 7.901613 6.963026 6.645798 4.664780 3.118336 33 H 6.786248 3.493529 4.684724 4.142008 2.136725 34 H 4.132449 4.777558 5.740692 0.974868 3.120211 35 H 2.848919 2.256507 6.239988 3.357748 4.123704 36 H 2.454820 7.190444 10.613782 6.028234 6.752882 37 H 4.430259 8.650700 11.314365 6.529664 7.126879 38 H 6.783464 10.735825 12.618244 7.931744 8.624194 39 H 7.116271 9.705279 9.731663 5.765531 7.346509 40 H 4.906183 7.326028 7.970584 3.600673 5.523399 41 H 6.566384 4.516082 2.597018 2.234490 3.670437 42 H 8.875728 4.510982 2.592023 5.978576 6.048148 43 H 7.343852 2.557698 4.511989 5.757625 5.426002 44 H 4.149607 2.310353 6.075690 3.361122 2.076644 45 H 3.449035 3.824348 6.738938 2.745942 2.037312 46 H 4.226733 4.648160 5.551310 2.575482 5.108343 47 H 3.521527 4.388575 6.639268 3.918506 5.933096 48 H 4.642017 3.486641 4.936545 3.313412 5.221229 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.327014 6.298656 0.000000 9 N 8.963225 10.974605 7.620736 0.000000 10 C 1.321009 1.357891 5.593134 9.656161 0.000000 11 C 2.205724 1.317774 5.567914 11.124036 2.082090 12 C 2.418198 3.591933 3.337693 9.959388 3.454959 13 C 3.272078 4.321692 2.944314 9.953063 4.222931 14 C 4.572492 5.829153 2.471448 10.029033 5.663978 15 C 5.680088 6.807361 3.164389 10.338838 6.673871 16 C 4.635972 6.352358 1.302427 8.882451 5.892651 17 C 5.885110 7.936109 2.304427 7.762348 7.204285 18 C 5.085415 7.221922 1.375643 6.859404 6.375961 19 C 8.026677 10.107958 6.475115 1.162595 8.811157 20 C 5.437252 7.668874 2.454153 5.392641 6.629253 21 C 6.312608 8.577485 3.722826 4.832255 7.467363 22 C 7.026132 9.268019 4.866398 3.509044 8.056563 23 C 6.971872 9.135989 5.077336 2.592672 7.887027 24 C 6.182838 8.281281 4.238312 3.513022 7.089425 25 C 5.365930 7.508546 2.857679 4.836234 6.420365 26 C 4.015843 4.260468 4.406312 11.285836 4.595158 27 C 4.356948 4.244957 5.177552 11.452776 4.643362 28 C 5.440929 4.805897 6.533426 12.766767 5.489587 29 C 6.146251 5.339335 7.199655 13.853673 6.209654 30 C 5.909984 5.347463 6.670623 13.724931 6.173076 31 C 4.915327 4.834083 5.335657 12.505334 5.420482 32 H 2.098683 2.148337 6.197766 9.299813 1.081124 33 H 3.233186 2.146560 6.075437 12.087240 3.142763 34 H 3.102327 4.806921 1.935250 8.104428 4.176528 35 H 5.074361 6.119512 3.319105 10.931140 6.122876 36 H 6.744968 8.829941 3.347062 7.718457 8.053680 37 H 6.668457 8.912290 4.061936 5.638752 7.863029 38 H 7.843423 10.074720 5.828195 3.484084 8.845291 39 H 6.469868 8.421445 4.882177 3.491900 7.237462 40 H 4.998392 7.006825 2.506850 5.654723 6.018175 41 H 4.117826 4.243355 4.925831 10.643921 4.387690 42 H 7.088847 6.053118 8.276875 14.854365 7.027426 43 H 6.715130 6.067659 7.428289 14.636060 6.969989 44 H 3.253490 3.987825 4.073527 10.907079 4.125937 45 H 2.493583 4.192352 2.731759 9.149978 3.735659 46 H 5.545337 6.777807 2.969505 9.596968 6.505733 47 H 6.583907 7.818542 3.478068 10.542538 7.646858 48 H 6.031336 6.808157 4.165782 11.286675 6.877435 11 12 13 14 15 11 C 0.000000 12 C 2.520921 0.000000 13 C 3.304529 1.554902 0.000000 14 C 4.747982 2.550051 1.563632 0.000000 15 C 5.799777 3.915488 2.550974 1.532848 0.000000 16 C 5.398731 2.952730 2.506781 1.501488 2.481852 17 C 7.141568 4.730423 4.785786 3.914219 4.695531 18 C 6.566779 4.325521 4.233949 3.664351 4.352300 19 C 10.168233 8.881913 8.869423 8.898383 9.239712 20 C 7.240413 5.290638 5.234946 4.919599 5.472058 21 C 8.214241 6.311661 6.468858 6.131894 6.771899 22 C 9.070848 7.388756 7.531686 7.326857 7.879877 23 C 9.062080 7.593148 7.570572 7.521996 7.913410 24 C 8.184697 6.767032 6.547786 6.575111 6.839244 25 C 7.230958 5.576214 5.297597 5.214790 5.531572 26 C 3.193902 2.500457 1.520113 2.535438 3.005746 27 C 3.505254 3.549003 2.527356 3.634973 3.696367 28 C 4.156292 4.682098 3.803577 4.789692 4.712253 29 C 4.521233 5.038492 4.344061 5.138030 5.153417 30 C 4.278131 4.361753 3.843315 4.427364 4.680973 31 C 3.628876 3.091631 2.556940 3.118306 3.634106 32 H 3.125425 4.440463 5.149239 6.560748 7.512456 33 H 1.080965 2.858893 3.495481 4.821568 5.815254 34 H 4.214422 2.624511 1.921541 2.517773 3.106506 35 H 4.912316 2.756883 2.171569 1.093883 2.160380 36 H 8.065582 5.685988 5.845240 4.953059 5.700545 37 H 8.463761 6.450840 6.754144 6.297762 7.059288 38 H 9.904943 8.243408 8.491627 8.262083 8.867508 39 H 8.432134 7.239348 6.898414 7.053085 7.174333 40 H 6.692681 5.108501 4.589612 4.584182 4.740959 41 H 3.752582 3.784670 2.716764 3.877908 3.845851 42 H 5.346554 6.082806 5.428269 6.192993 6.127227 43 H 4.971377 5.045139 4.692807 5.099419 5.394187 44 H 2.759297 1.091472 2.191796 2.837895 4.246119 45 H 3.315803 1.091661 2.183780 2.738415 4.175320 46 H 5.931468 4.199316 2.760648 2.162449 1.092020 47 H 6.775726 4.719229 3.508395 2.175932 1.093367 48 H 5.771105 4.235977 2.811631 2.171073 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227175 1.371371 0.000000 19 C 7.729220 6.613691 5.696830 0.000000 20 C 3.589509 2.535924 1.466913 4.230058 0.000000 21 C 4.716845 3.035182 2.501108 3.718727 1.401991 22 C 5.971355 4.412307 3.772097 2.452287 2.423572 23 C 6.315944 5.208462 4.266772 1.430080 2.799983 24 C 5.529576 4.940526 3.758803 2.454024 2.423173 25 C 4.145799 3.758338 2.480804 3.721031 1.401737 26 C 3.851060 6.218777 5.724706 10.231724 6.719562 27 C 4.874149 7.224929 6.535442 10.465390 7.335703 28 C 6.135549 8.525106 7.894907 11.801513 8.721254 29 C 6.577773 8.975222 8.533347 12.848355 9.512108 30 C 5.862273 8.192163 7.935033 12.667378 9.052112 31 C 4.509426 6.819340 6.573071 11.425812 7.716610 32 H 6.665942 7.782133 6.864798 8.550881 6.898124 33 H 5.689774 7.585084 7.137700 11.103470 7.959989 34 H 2.467148 4.186718 3.162302 7.043120 3.747527 35 H 2.120443 4.265972 4.329853 9.786936 5.693147 36 H 3.493603 1.080797 2.212841 6.609928 2.938629 37 H 4.823118 2.750162 2.726426 4.587025 2.160785 38 H 6.864272 5.083156 4.650564 2.668664 3.409650 39 H 6.173607 5.880684 4.631055 2.672180 3.408917 40 H 3.759022 4.020660 2.676393 4.598841 2.149728 41 H 4.895934 7.126883 6.261136 9.699889 6.873232 42 H 7.646585 10.047232 9.614130 13.865791 10.585790 43 H 6.504007 8.748084 8.633411 13.560317 9.826073 44 H 3.391621 5.112387 4.976435 9.815030 6.079756 45 H 2.538694 3.853139 3.471809 8.057116 4.408189 46 H 2.756629 4.808625 4.181826 8.534905 5.064972 47 H 2.706458 4.536265 4.425371 9.435311 5.600366 48 H 3.435119 5.728722 5.403576 10.204515 6.512098 21 22 23 24 25 21 C 0.000000 22 C 1.385731 0.000000 23 C 2.411998 1.402111 0.000000 24 C 2.788962 2.426252 1.401215 0.000000 25 C 2.415492 2.790302 2.412757 1.386605 0.000000 26 C 7.977763 9.013814 8.974000 7.876643 6.673347 27 C 8.649426 9.548754 9.308957 8.101309 7.027919 28 C 10.035832 10.934109 10.670810 9.443598 8.396086 29 C 10.790335 11.789667 11.654249 10.481769 9.351257 30 C 10.267220 11.368856 11.396615 10.316559 9.094478 31 C 8.909118 10.036528 10.125040 9.094794 7.838758 32 H 7.637448 8.050441 7.774370 7.037866 6.570289 33 H 8.969253 9.909104 9.949209 9.046414 8.012599 34 H 5.062164 5.946308 5.793368 4.685994 3.506278 35 H 6.795011 8.062311 8.387270 7.527011 6.153212 36 H 2.940842 4.260739 5.276859 5.282716 4.283758 37 H 1.085930 2.137000 3.392370 3.874567 3.402978 38 H 2.151539 1.085307 2.155648 3.407174 3.875537 39 H 3.874256 3.407501 2.155067 1.085329 2.151499 40 H 3.395986 3.875029 3.398649 2.147602 1.084771 41 H 8.203484 8.986689 8.614949 7.356393 6.386325 42 H 11.869538 12.856744 12.692667 11.500945 10.393452 43 H 10.994679 12.149155 12.260690 11.226594 9.971187 44 H 7.023201 8.176508 8.499271 7.738045 6.511328 45 H 5.323938 6.427872 6.746739 6.049101 4.863879 46 H 6.429726 7.408156 7.271769 6.102306 4.875110 47 H 6.816317 7.963453 8.094845 7.108428 5.797712 48 H 7.826341 8.919480 8.902249 7.776667 6.499609 26 27 28 29 30 26 C 0.000000 27 C 1.394431 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430119 1.388413 0.000000 30 C 2.443731 2.789178 2.387847 1.391755 0.000000 31 C 1.396327 2.383401 2.729633 2.396941 1.386205 32 H 5.571809 5.487131 6.306113 7.116211 7.182343 33 H 2.989829 3.377480 3.751638 3.807831 3.456958 34 H 3.193768 3.607913 4.995372 5.875807 5.633242 35 H 2.757398 4.045364 5.007740 5.056977 4.096261 36 H 7.272920 8.300253 9.595774 10.015743 9.188101 37 H 8.272681 9.085538 10.457647 11.096891 10.449067 38 H 9.988048 10.565876 11.951582 12.777828 12.312809 39 H 8.109144 8.148812 9.437164 10.568842 10.545609 40 H 5.865000 6.108122 7.455223 8.457918 8.289903 41 H 2.145089 1.082991 2.151097 3.407638 3.872051 42 H 3.909122 3.405644 2.147494 1.084668 2.166724 43 H 3.411420 3.873658 3.386640 2.167074 1.085049 44 H 2.710932 3.937422 4.861380 4.910297 3.989775 45 H 3.451605 4.469094 5.685100 6.099216 5.399133 46 H 3.329102 3.690572 4.798835 5.504747 5.269221 47 H 4.014897 4.757383 5.694865 6.019755 5.451113 48 H 2.667904 3.212593 3.980625 4.301524 3.905605 31 32 33 34 35 31 C 0.000000 32 H 6.463279 0.000000 33 H 3.023109 4.157389 0.000000 34 H 4.431246 4.799229 4.800044 0.000000 35 H 2.815204 7.094634 4.787552 3.516000 0.000000 36 H 7.817511 8.578126 8.519963 5.223917 5.213506 37 H 9.068651 8.101875 9.159300 5.588569 6.807718 38 H 10.966613 8.792948 10.751214 6.967081 8.936019 39 H 9.400873 7.095884 9.311229 4.981580 8.066586 40 H 7.091097 6.243755 7.425346 2.739014 5.604166 41 H 3.370404 5.085733 3.914804 3.164285 4.529150 42 H 3.392306 7.889435 4.569981 6.930126 6.067633 43 H 2.136294 7.998899 4.033313 6.554383 4.565222 44 H 2.767001 5.160436 2.733240 3.624047 2.602071 45 H 4.082610 4.580858 3.813141 2.537042 3.036789 46 H 4.264417 7.233995 6.100582 2.668698 3.062568 47 H 4.444757 8.478941 6.765448 3.927157 2.525935 48 H 3.092338 7.761383 5.618443 3.761662 2.483252 36 37 38 39 40 36 H 0.000000 37 H 2.330103 0.000000 38 H 4.730941 2.467668 0.000000 39 H 6.296732 4.959802 4.299659 0.000000 40 H 4.747315 4.296784 4.960284 2.483219 0.000000 41 H 8.202105 8.751374 10.024799 7.301862 5.424850 42 H 11.084167 12.181466 13.849013 11.546624 9.480915 43 H 9.694794 11.092360 13.061818 11.508240 9.207565 44 H 6.001930 7.022031 8.978081 8.264005 6.083169 45 H 4.754611 5.406703 7.239435 6.639354 4.575086 46 H 5.824378 6.875246 8.441134 6.322113 3.976999 47 H 5.435274 7.019088 8.906659 7.513729 5.112055 48 H 6.733195 8.117067 9.917735 8.033270 5.644192 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956563 2.528128 0.000000 44 H 4.423497 5.905091 4.471737 0.000000 45 H 4.544793 7.154029 6.047056 1.775757 0.000000 46 H 3.528905 6.471479 6.104520 4.764001 4.385159 47 H 4.924774 6.946348 6.032753 4.946481 4.832014 48 H 3.566257 5.209183 4.607202 4.432588 4.734065 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772248 1.774837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740524 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2691546453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2147931098 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000121 0.000009 0.000006 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 -0.000001547 -0.000001694 2 9 -0.000000201 -0.000000823 0.000000157 3 9 0.000001603 0.000001006 0.000000340 4 8 -0.000000295 0.000000347 0.000001815 5 7 -0.000000504 -0.000000994 -0.000002529 6 7 -0.000001764 0.000000265 0.000003058 7 7 -0.000002323 -0.000000436 0.000001061 8 7 0.000000335 -0.000001079 0.000001347 9 7 0.000000379 0.000000873 0.000002301 10 6 0.000000006 0.000001546 -0.000000951 11 6 0.000000607 0.000003404 0.000001324 12 6 -0.000000959 0.000000622 0.000001230 13 6 -0.000001961 -0.000003711 -0.000000970 14 6 0.000001990 0.000000552 -0.000001663 15 6 -0.000000559 0.000000846 -0.000000531 16 6 0.000001026 -0.000000068 -0.000000580 17 6 -0.000000334 -0.000001015 -0.000000068 18 6 -0.000000384 0.000000250 -0.000002028 19 6 0.000001700 -0.000002002 -0.000000562 20 6 0.000000456 -0.000000763 0.000000020 21 6 -0.000001362 0.000000264 -0.000000767 22 6 -0.000001698 0.000000195 0.000001372 23 6 -0.000001792 0.000001423 0.000000369 24 6 0.000001541 -0.000000046 -0.000001370 25 6 -0.000002146 0.000000701 -0.000000230 26 6 0.000000242 0.000001511 0.000000545 27 6 0.000001462 -0.000000204 0.000000255 28 6 -0.000000638 0.000001430 0.000000339 29 6 0.000001249 0.000000531 0.000000032 30 6 0.000000561 0.000000008 -0.000000731 31 6 0.000000512 0.000000323 -0.000001320 32 1 -0.000001240 0.000000952 0.000001154 33 1 -0.000000514 -0.000000656 0.000000775 34 1 0.000000860 -0.000000047 -0.000000189 35 1 0.000000078 -0.000000553 -0.000000841 36 1 0.000000126 -0.000001518 -0.000000944 37 1 -0.000000609 -0.000000762 -0.000000824 38 1 -0.000000795 -0.000000457 0.000000153 39 1 0.000000484 0.000000404 0.000000514 40 1 0.000000511 0.000000408 -0.000000276 41 1 0.000000740 0.000000827 0.000000379 42 1 0.000000484 0.000000084 0.000000739 43 1 0.000000366 -0.000000250 0.000000246 44 1 -0.000000662 -0.000000057 0.000000026 45 1 -0.000000960 -0.000000147 0.000000582 46 1 0.000001747 -0.000000796 -0.000000307 47 1 0.000001654 -0.000000657 -0.000000725 48 1 0.000001270 -0.000000183 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003185 RMS 0.000000584 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 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= 4.27D-10 DEPred=-7.35D-12 R=-5.81D+01 Trust test=-5.81D+01 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00000 0.00044 0.00245 0.00346 0.00410 Eigenvalues --- 0.00478 0.00688 0.00890 0.00983 0.01177 Eigenvalues --- 0.01678 0.01738 0.01850 0.01975 0.02026 Eigenvalues --- 0.02106 0.02145 0.02155 0.02167 0.02181 Eigenvalues --- 0.02184 0.02199 0.02211 0.02240 0.02266 Eigenvalues --- 0.02282 0.02307 0.02338 0.02360 0.02397 Eigenvalues --- 0.02500 0.02636 0.03056 0.03236 0.03956 Eigenvalues --- 0.04575 0.04587 0.05120 0.05372 0.05518 Eigenvalues --- 0.05613 0.05685 0.05729 0.06050 0.06960 Eigenvalues --- 0.07360 0.07812 0.08589 0.09015 0.11409 Eigenvalues --- 0.13479 0.14125 0.14976 0.15547 0.15704 Eigenvalues --- 0.15776 0.15931 0.16002 0.16009 0.16010 Eigenvalues --- 0.16016 0.16093 0.16117 0.16538 0.17652 Eigenvalues --- 0.18038 0.19163 0.19726 0.21687 0.21997 Eigenvalues --- 0.22217 0.22466 0.22744 0.22821 0.23503 Eigenvalues --- 0.23669 0.23868 0.24134 0.24354 0.24887 Eigenvalues --- 0.24989 0.25175 0.25646 0.25918 0.26280 Eigenvalues --- 0.28703 0.29115 0.29552 0.29813 0.29970 Eigenvalues --- 0.31880 0.32886 0.33825 0.36277 0.36824 Eigenvalues --- 0.37022 0.38417 0.40790 0.41278 0.41507 Eigenvalues --- 0.42494 0.43466 0.44416 0.45311 0.46345 Eigenvalues --- 0.46625 0.47083 0.47302 0.47518 0.47950 Eigenvalues --- 0.48573 0.48758 0.48966 0.49654 0.50074 Eigenvalues --- 0.50189 0.51142 0.51505 0.51993 0.52569 Eigenvalues --- 0.54629 0.56376 0.57297 0.59250 0.59889 Eigenvalues --- 0.61992 0.62082 0.62361 0.63450 0.64926 Eigenvalues --- 0.65928 0.67242 0.69224 0.72522 0.78190 Eigenvalues --- 0.83336 0.92433 1.41641 Eigenvalue 1 is 1.67D-07 Eigenvector: D7 D5 D2 D6 D27 1 0.31092 0.26414 -0.23343 0.23075 0.22625 D58 D66 D48 D55 D68 1 0.17056 -0.16948 -0.16674 0.15634 -0.15620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.41419592D-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 -0.99142. Iteration 1 RMS(Cart)= 0.00038977 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 3.28634 -0.00000 0.00000 0.00000 0.00001 3.28635 R2 3.24381 0.00000 0.00000 0.00000 0.00001 3.24382 R3 2.56616 0.00000 0.00000 0.00003 0.00003 2.56619 R4 2.53479 0.00000 0.00000 0.00002 0.00002 2.53482 R5 2.64697 0.00000 0.00000 0.00001 0.00001 2.64698 R6 1.84223 -0.00000 -0.00000 0.00007 0.00007 1.84230 R7 2.54866 0.00000 0.00000 -0.00009 -0.00008 2.54857 R8 2.54755 0.00000 0.00000 -0.00002 -0.00002 2.54753 R9 2.71774 0.00000 0.00000 -0.00005 -0.00005 2.71769 R10 2.49635 0.00000 0.00000 -0.00002 -0.00001 2.49633 R11 2.56604 -0.00000 -0.00000 0.00001 0.00001 2.56605 R12 2.49023 -0.00000 -0.00000 0.00008 0.00008 2.49031 R13 2.46123 0.00000 0.00000 -0.00003 -0.00003 2.46120 R14 2.59959 -0.00000 -0.00000 -0.00000 -0.00001 2.59958 R15 2.19699 0.00000 0.00000 -0.00002 -0.00002 2.19697 R16 2.04303 -0.00000 -0.00000 -0.00001 -0.00001 2.04302 R17 2.04273 -0.00000 -0.00000 -0.00003 -0.00003 2.04270 R18 2.93834 0.00000 0.00001 0.00011 0.00011 2.93845 R19 2.06258 0.00000 0.00000 -0.00003 -0.00003 2.06256 R20 2.06294 0.00000 0.00000 -0.00003 -0.00003 2.06291 R21 2.95484 -0.00000 -0.00001 -0.00006 -0.00007 2.95477 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 -0.00002 -0.00002 2.89664 R24 2.83740 -0.00000 0.00000 0.00003 0.00003 2.83743 R25 2.06714 0.00000 0.00000 0.00001 0.00001 2.06714 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06363 R27 2.06616 -0.00000 -0.00000 -0.00002 -0.00002 2.06614 R28 2.06578 -0.00000 -0.00000 -0.00003 -0.00004 2.06575 R29 2.59152 -0.00000 -0.00000 0.00004 0.00003 2.59155 R30 2.04241 -0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 0.00005 0.00005 2.77212 R32 2.70246 0.00000 0.00001 -0.00006 -0.00005 2.70240 R33 2.64938 0.00000 -0.00000 0.00003 0.00003 2.64941 R34 2.64890 -0.00000 -0.00000 0.00001 0.00001 2.64890 R35 2.61865 0.00000 0.00000 -0.00003 -0.00003 2.61862 R36 2.05211 -0.00000 -0.00000 -0.00001 -0.00001 2.05210 R37 2.64961 0.00000 0.00000 -0.00007 -0.00006 2.64954 R38 2.05093 0.00000 0.00000 -0.00003 -0.00003 2.05090 R39 2.64791 0.00000 0.00000 -0.00007 -0.00007 2.64785 R40 2.62030 0.00000 0.00000 0.00001 0.00001 2.62032 R41 2.05097 0.00000 0.00000 -0.00003 -0.00003 2.05094 R42 2.04992 0.00000 0.00000 -0.00002 -0.00001 2.04991 R43 2.63509 0.00000 0.00000 -0.00003 -0.00003 2.63507 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 -0.00002 -0.00001 2.62287 R46 2.04656 -0.00000 -0.00000 -0.00003 -0.00003 2.04652 R47 2.62372 -0.00000 -0.00000 -0.00001 -0.00001 2.62371 R48 2.63004 -0.00000 -0.00000 0.00002 0.00002 2.63006 R49 2.04973 -0.00000 -0.00000 -0.00001 -0.00001 2.04972 R50 2.61955 -0.00000 -0.00000 0.00002 0.00002 2.61956 R51 2.05045 -0.00000 -0.00000 -0.00001 -0.00001 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00001 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10059 -0.00000 -0.00000 -0.00002 -0.00002 2.10057 A5 2.26117 0.00000 0.00000 0.00002 0.00002 2.26119 A6 1.78255 -0.00000 -0.00000 0.00006 0.00005 1.78260 A7 1.78327 0.00000 0.00000 -0.00002 -0.00002 1.78325 A8 1.96359 -0.00000 -0.00000 -0.00000 -0.00000 1.96358 A9 2.01515 0.00000 0.00000 -0.00003 -0.00003 2.01512 A10 2.11981 -0.00000 -0.00000 0.00007 0.00007 2.11988 A11 2.14819 0.00000 0.00000 -0.00004 -0.00004 2.14816 A12 1.92817 0.00000 0.00000 -0.00001 -0.00001 1.92816 A13 2.14363 -0.00000 -0.00000 0.00003 0.00002 2.14365 A14 2.21138 0.00000 0.00000 -0.00002 -0.00002 2.21136 A15 1.94112 -0.00000 -0.00001 -0.00005 -0.00007 1.94105 A16 1.91278 0.00000 0.00000 0.00002 0.00002 1.91280 A17 1.85838 0.00000 0.00000 0.00004 0.00005 1.85842 A18 1.93055 0.00000 0.00000 0.00004 0.00004 1.93060 A19 1.91934 0.00000 0.00001 -0.00004 -0.00003 1.91931 A20 1.89994 -0.00000 -0.00000 -0.00000 -0.00001 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00006 -0.00007 1.92141 A22 1.92890 -0.00000 0.00000 0.00004 0.00005 1.92894 A23 1.86861 0.00000 0.00000 -0.00001 -0.00001 1.86860 A24 1.91483 0.00000 0.00001 -0.00002 -0.00002 1.91481 A25 1.89901 -0.00000 -0.00001 -0.00001 -0.00002 1.89899 A26 1.93037 -0.00000 0.00000 0.00006 0.00006 1.93044 A27 1.93620 0.00000 0.00000 0.00006 0.00006 1.93627 A28 1.91501 -0.00000 0.00000 -0.00003 -0.00003 1.91498 A29 1.89021 0.00000 0.00000 -0.00001 -0.00001 1.89020 A30 1.91551 0.00000 -0.00000 0.00003 0.00003 1.91553 A31 1.91165 -0.00000 -0.00000 -0.00001 -0.00001 1.91164 A32 1.89462 0.00000 -0.00000 -0.00004 -0.00004 1.89458 A33 1.91638 0.00000 0.00000 0.00001 0.00001 1.91639 A34 1.93361 0.00000 0.00000 0.00001 0.00002 1.93362 A35 1.92708 -0.00000 -0.00000 0.00001 0.00000 1.92709 A36 1.89999 -0.00000 -0.00000 -0.00003 -0.00003 1.89996 A37 1.89182 -0.00000 -0.00000 -0.00001 -0.00001 1.89181 A38 1.89416 0.00000 0.00000 0.00001 0.00001 1.89417 A39 1.98109 -0.00000 -0.00000 0.00002 0.00001 1.98110 A40 2.14705 -0.00000 -0.00001 -0.00005 -0.00005 2.14700 A41 2.15504 0.00000 0.00001 0.00003 0.00004 2.15508 A42 1.92694 -0.00000 -0.00000 -0.00002 -0.00002 1.92693 A43 2.11198 0.00000 0.00001 -0.00001 0.00000 2.11198 A44 2.24384 -0.00000 -0.00001 0.00002 0.00001 2.24386 A45 1.99046 0.00000 0.00000 0.00000 0.00001 1.99047 A46 2.08318 -0.00000 -0.00000 -0.00004 -0.00004 2.08314 A47 2.20946 0.00000 -0.00000 0.00004 0.00003 2.20949 A48 2.11744 0.00000 -0.00000 0.00003 0.00003 2.11747 A49 2.08920 -0.00000 -0.00000 -0.00001 -0.00001 2.08918 A50 2.07655 0.00000 0.00001 -0.00002 -0.00001 2.07653 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00001 2.10784 A52 2.09504 -0.00000 -0.00000 -0.00001 -0.00001 2.09503 A53 2.08005 0.00000 0.00001 0.00001 0.00002 2.08007 A54 2.09102 -0.00000 -0.00000 0.00001 0.00001 2.09102 A55 2.10480 0.00000 0.00000 -0.00004 -0.00003 2.10477 A56 2.08731 0.00000 0.00000 0.00003 0.00003 2.08734 A57 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09368 A58 2.09724 -0.00000 -0.00000 -0.00001 -0.00002 2.09722 A59 2.09226 -0.00000 0.00000 0.00002 0.00002 2.09228 A60 2.09213 -0.00000 -0.00000 0.00001 0.00001 2.09214 A61 2.08765 0.00000 -0.00000 0.00004 0.00003 2.08768 A62 2.10340 0.00000 0.00000 -0.00004 -0.00004 2.10336 A63 2.10649 0.00000 -0.00000 -0.00002 -0.00002 2.10647 A64 2.07896 -0.00000 0.00000 0.00001 0.00001 2.07897 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09784 0.00000 0.00000 0.00003 0.00003 2.09787 A67 2.13707 -0.00000 -0.00000 -0.00002 -0.00002 2.13704 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 A69 2.09471 -0.00000 -0.00000 -0.00001 -0.00002 2.09470 A70 2.08446 0.00000 0.00000 0.00003 0.00003 2.08449 A71 2.10392 0.00000 0.00000 -0.00001 -0.00001 2.10391 A72 2.07437 -0.00000 -0.00000 -0.00001 -0.00001 2.07437 A73 2.07677 -0.00000 -0.00000 -0.00003 -0.00003 2.07674 A74 2.13204 0.00000 0.00000 0.00003 0.00004 2.13207 A75 2.06618 0.00000 -0.00000 -0.00001 -0.00001 2.06617 A76 2.09500 0.00000 0.00000 0.00001 0.00002 2.09501 A77 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 -0.00003 -0.00003 2.08170 A79 2.12206 0.00000 0.00000 0.00004 0.00004 2.12210 A80 2.07940 -0.00000 -0.00000 -0.00001 -0.00001 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00001 -0.00001 2.08527 A82 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05350 A83 2.14433 0.00000 0.00000 0.00003 0.00003 2.14436 A84 3.14469 -0.00000 -0.00000 -0.00000 -0.00000 3.14468 A85 3.14220 0.00000 0.00004 0.00005 0.00009 3.14228 D1 -0.00079 0.00000 0.00001 0.00013 0.00014 -0.00065 D2 -3.14070 0.00000 -0.00001 0.00028 0.00027 -3.14044 D3 0.00840 -0.00000 -0.00000 -0.00010 -0.00010 0.00830 D4 -3.10464 0.00000 0.00001 -0.00005 -0.00004 -3.10468 D5 1.18930 0.00000 -0.00001 -0.00032 -0.00033 1.18897 D6 -0.92878 -0.00000 -0.00001 -0.00028 -0.00029 -0.92907 D7 -3.03230 -0.00000 -0.00002 -0.00037 -0.00039 -3.03269 D8 0.01235 -0.00000 -0.00001 -0.00002 -0.00003 0.01232 D9 3.04807 -0.00000 -0.00000 -0.00002 -0.00002 3.04804 D10 -0.01517 0.00000 0.00001 0.00004 0.00005 -0.01512 D11 3.12940 -0.00000 -0.00001 0.00004 0.00003 3.12943 D12 -3.03822 0.00000 0.00000 0.00005 0.00005 -3.03816 D13 0.10636 -0.00000 -0.00002 0.00005 0.00003 0.10639 D14 -1.58721 -0.00000 -0.00003 0.00014 0.00011 -1.58710 D15 2.55586 -0.00000 -0.00003 0.00012 0.00009 2.55595 D16 0.50359 -0.00000 -0.00003 0.00009 0.00006 0.50365 D17 1.42502 -0.00000 -0.00002 0.00013 0.00012 1.42514 D18 -0.71509 0.00000 -0.00001 0.00011 0.00009 -0.71500 D19 -2.76736 0.00000 -0.00001 0.00008 0.00007 -2.76729 D20 -0.00607 0.00000 0.00001 -0.00001 -0.00000 -0.00607 D21 3.12777 0.00000 0.00001 -0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 0.00004 0.00004 -0.00256 D23 -3.13630 0.00000 0.00000 0.00002 0.00003 -3.13627 D24 0.01048 -0.00000 -0.00001 -0.00004 -0.00005 0.01042 D25 -3.13424 0.00000 0.00002 -0.00005 -0.00003 -3.13427 D26 -0.00713 -0.00000 -0.00001 -0.00012 -0.00013 -0.00726 D27 3.13277 -0.00000 0.00001 -0.00027 -0.00026 3.13251 D28 0.01400 0.00000 0.00001 0.00004 0.00005 0.01404 D29 -3.14046 0.00000 -0.00000 0.00009 0.00008 -3.14037 D30 0.88131 0.00000 -0.00001 -0.00003 -0.00004 0.88127 D31 3.00776 0.00000 -0.00000 -0.00003 -0.00003 3.00773 D32 -1.16144 0.00000 -0.00000 0.00003 0.00002 -1.16142 D33 3.01114 -0.00000 -0.00001 -0.00002 -0.00003 3.01111 D34 -1.14559 -0.00000 -0.00001 -0.00002 -0.00003 -1.14562 D35 0.96839 -0.00000 -0.00001 0.00004 0.00003 0.96842 D36 -1.17289 0.00000 -0.00001 -0.00002 -0.00003 -1.17292 D37 0.95356 0.00000 -0.00000 -0.00003 -0.00003 0.95353 D38 3.06754 0.00000 -0.00000 0.00003 0.00003 3.06757 D39 -1.02052 -0.00000 -0.00001 -0.00013 -0.00014 -1.02066 D40 1.09889 -0.00000 -0.00001 -0.00007 -0.00009 1.09881 D41 -3.11899 -0.00000 -0.00001 -0.00015 -0.00016 -3.11915 D42 3.14065 -0.00000 -0.00001 -0.00006 -0.00007 3.14058 D43 -1.02312 -0.00000 -0.00001 -0.00001 -0.00002 -1.02314 D44 1.04218 -0.00000 -0.00001 -0.00008 -0.00009 1.04209 D45 1.04569 0.00000 -0.00001 -0.00008 -0.00008 1.04560 D46 -3.11808 0.00000 -0.00001 -0.00002 -0.00003 -3.11811 D47 -1.05278 0.00000 -0.00001 -0.00009 -0.00010 -1.05288 D48 -0.04910 0.00000 0.00001 0.00020 0.00021 -0.04889 D49 3.13922 0.00000 -0.00000 0.00008 0.00008 3.13930 D50 2.02708 -0.00000 -0.00000 0.00011 0.00011 2.02720 D51 -1.06779 -0.00000 -0.00001 -0.00000 -0.00001 -1.06780 D52 -2.15168 0.00000 0.00000 0.00012 0.00012 -2.15156 D53 1.03664 -0.00000 -0.00001 0.00000 -0.00001 1.03663 D54 0.99811 -0.00000 -0.00001 -0.00017 -0.00019 0.99792 D55 3.09735 -0.00000 -0.00002 -0.00019 -0.00021 3.09714 D56 -1.08688 -0.00000 -0.00001 -0.00017 -0.00018 -1.08706 D57 -1.12102 0.00000 -0.00002 -0.00019 -0.00021 -1.12122 D58 0.97823 0.00000 -0.00002 -0.00021 -0.00023 0.97800 D59 3.07718 0.00000 -0.00001 -0.00019 -0.00020 3.07698 D60 3.08379 -0.00000 -0.00001 -0.00015 -0.00017 3.08362 D61 -1.10015 -0.00000 -0.00001 -0.00018 -0.00019 -1.10034 D62 0.99880 0.00000 -0.00001 -0.00015 -0.00016 0.99864 D63 2.33909 0.00000 0.00007 -0.00003 0.00004 2.33914 D64 -0.80065 0.00000 0.00005 0.00013 0.00019 -0.80047 D65 -1.81230 0.00000 0.00007 0.00005 0.00012 -1.81218 D66 1.33115 0.00000 0.00005 0.00021 0.00026 1.33141 D67 0.27652 0.00000 0.00007 0.00003 0.00010 0.27662 D68 -2.86322 0.00000 0.00005 0.00019 0.00024 -2.86298 D69 -0.01428 0.00000 -0.00000 0.00006 0.00006 -0.01423 D70 3.14127 0.00000 0.00001 0.00001 0.00002 3.14129 D71 3.09601 -0.00000 -0.00001 -0.00000 -0.00002 3.09600 D72 -0.03162 -0.00000 -0.00000 -0.00005 -0.00006 -0.03167 D73 2.84888 -0.00000 -0.00009 -0.00000 -0.00010 2.84879 D74 -0.29217 -0.00000 -0.00009 0.00003 -0.00006 -0.29223 D75 -0.30734 -0.00000 -0.00010 0.00005 -0.00005 -0.30740 D76 2.83479 -0.00000 -0.00010 0.00008 -0.00002 2.83478 D77 3.12863 -0.00000 -0.00001 0.00012 0.00011 3.12874 D78 -0.03685 -0.00000 -0.00001 0.00013 0.00012 -0.03673 D79 -0.01350 -0.00000 -0.00000 0.00008 0.00008 -0.01343 D80 3.10420 -0.00000 -0.00001 0.00010 0.00009 3.10429 D81 -3.13201 0.00000 0.00001 -0.00006 -0.00005 -3.13206 D82 0.00312 0.00000 0.00001 -0.00010 -0.00009 0.00302 D83 0.01011 0.00000 0.00000 -0.00002 -0.00002 0.01009 D84 -3.13795 0.00000 0.00001 -0.00007 -0.00006 -3.13801 D85 0.00699 -0.00000 0.00000 -0.00008 -0.00007 0.00692 D86 3.13736 -0.00000 -0.00000 -0.00004 -0.00004 3.13732 D87 -3.11092 0.00000 0.00001 -0.00009 -0.00008 -3.11100 D88 0.01945 0.00000 0.00000 -0.00005 -0.00005 0.01940 D89 3.14120 -0.00000 -0.00000 0.00001 0.00001 3.14121 D90 0.00305 0.00000 0.00000 0.00000 0.00001 0.00306 D91 0.01072 -0.00000 -0.00000 -0.00002 -0.00002 0.01070 D92 -3.12743 0.00000 0.00000 -0.00003 -0.00003 -3.12746 D93 3.13866 0.00000 0.00000 0.00005 0.00005 3.13870 D94 -0.00084 0.00000 0.00000 0.00005 0.00005 -0.00078 D95 -0.00639 -0.00000 -0.00000 0.00006 0.00005 -0.00634 D96 3.13730 0.00000 0.00000 0.00006 0.00006 3.13736 D97 -0.00027 0.00000 -0.00000 -0.00005 -0.00005 -0.00032 D98 -3.13533 -0.00000 -0.00000 -0.00000 -0.00001 -3.13534 D99 3.13920 -0.00000 -0.00000 -0.00005 -0.00005 3.13915 D100 0.00414 -0.00000 -0.00001 -0.00000 -0.00001 0.00413 D101 -3.09797 -0.00000 -0.00001 -0.00011 -0.00012 -3.09808 D102 0.02884 -0.00000 -0.00001 -0.00013 -0.00014 0.02870 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 -0.00000 -0.00002 -0.00002 3.12604 D105 -0.03499 0.00000 0.00001 0.00008 0.00009 -0.03490 D106 3.09507 0.00000 0.00001 0.00011 0.00012 3.09519 D107 -3.13113 -0.00000 -0.00000 -0.00003 -0.00003 -3.13117 D108 -0.00107 0.00000 0.00000 -0.00001 -0.00001 -0.00108 D109 3.14143 0.00000 -0.00000 0.00001 0.00001 3.14144 D110 0.00224 -0.00000 -0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 0.00003 0.00003 0.01481 D112 -3.12440 -0.00000 -0.00000 0.00002 0.00002 -3.12438 D113 -3.14104 0.00000 0.00000 -0.00001 -0.00000 -3.14104 D114 -0.00149 0.00000 0.00001 0.00003 0.00004 -0.00144 D115 -0.00186 0.00000 0.00000 0.00000 0.00001 -0.00185 D116 3.13770 0.00000 0.00001 0.00004 0.00005 3.13775 D117 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 D118 3.14154 -0.00000 -0.00000 -0.00003 -0.00003 3.14151 D119 -3.13949 -0.00000 -0.00001 -0.00005 -0.00006 -3.13955 D120 0.00202 -0.00000 -0.00001 -0.00007 -0.00008 0.00194 D121 3.13170 0.00000 0.00000 0.00004 0.00004 3.13174 D122 0.00144 -0.00000 0.00000 0.00001 0.00001 0.00145 D123 -0.00981 0.00000 0.00000 0.00006 0.00006 -0.00975 D124 -3.14007 -0.00000 0.00000 0.00003 0.00003 -3.14004 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002122 0.000006 NO RMS Displacement 0.000390 0.000004 NO Predicted change in Energy=-4.800524D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998196 7.959618 6.679317 2 9 0 -2.064729 10.775648 2.823168 3 9 0 2.419949 9.554865 0.018279 4 8 0 1.044753 8.400106 4.454206 5 7 0 1.092508 11.114737 5.123564 6 7 0 2.056369 10.808272 6.015695 7 7 0 2.800509 12.353366 4.535835 8 7 0 -0.522788 7.363874 6.467178 9 7 0 3.819904 4.318056 11.938748 10 6 0 3.054261 11.579279 5.622243 11 6 0 1.557314 12.026263 4.245820 12 6 0 -0.153940 10.397378 5.125179 13 6 0 -0.095396 9.165509 4.178090 14 6 0 -1.388922 8.304515 4.352185 15 6 0 -1.361215 7.081326 3.428805 16 6 0 -1.512644 7.859165 5.780776 17 6 0 -2.201620 7.289054 8.044007 18 6 0 -0.884021 7.041945 7.754911 19 6 0 3.025207 4.785457 11.230512 20 6 0 0.118484 6.472748 8.662056 21 6 0 -0.083010 6.450458 10.049328 22 6 0 0.864946 5.896241 10.894569 23 6 0 2.044518 5.357789 10.361184 24 6 0 2.261120 5.385738 8.977129 25 6 0 1.304633 5.939052 8.139472 26 6 0 0.032461 9.655132 2.744677 27 6 0 1.175282 9.360323 2.002082 28 6 0 1.310917 9.852752 0.711517 29 6 0 0.338140 10.645023 0.116801 30 6 0 -0.807150 10.946844 0.847709 31 6 0 -0.939569 10.451253 2.135514 32 1 0 4.000643 11.587828 6.144839 33 1 0 0.960653 12.413079 3.431682 34 1 0 0.909637 8.007519 5.336280 35 1 0 -2.252797 8.928858 4.106214 36 1 0 -2.738993 7.090644 8.960516 37 1 0 -0.979733 6.890358 10.475484 38 1 0 0.707830 5.884060 11.968358 39 1 0 3.177484 4.971285 8.569199 40 1 0 1.464370 5.958168 7.066705 41 1 0 1.957771 8.757636 2.446276 42 1 0 0.481409 11.014413 -0.892913 43 1 0 -1.599931 11.561349 0.433940 44 1 0 -0.963127 11.068893 4.832662 45 1 0 -0.321383 10.069808 6.152970 46 1 0 -0.468557 6.485572 3.630685 47 1 0 -2.245336 6.457280 3.584763 48 1 0 -1.337371 7.394474 2.381744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865313 0.000000 3 F 8.733300 5.428632 0.000000 4 O 4.635794 4.239383 4.785612 0.000000 5 N 5.395276 3.921091 5.500838 2.796344 0.000000 6 N 5.839850 5.213132 6.137770 3.043169 1.348646 7 N 7.584491 5.393789 5.327733 4.326385 2.190181 8 N 2.554909 5.224614 7.419463 2.753727 4.299238 9 N 9.349282 12.626290 13.095099 8.965655 10.004014 10 C 7.131030 5.889372 5.992079 3.938220 2.076765 11 C 6.573597 4.087441 4.972328 3.668127 1.348094 12 C 4.055590 3.015536 5.780585 2.424081 1.438138 13 C 4.017033 2.882124 4.876739 1.400721 2.470734 14 C 2.850309 2.983472 5.903694 2.437687 3.827515 15 C 3.743920 3.809166 5.661032 2.929046 5.016111 16 C 1.739061 4.190241 7.179628 2.931328 4.221077 17 C 1.716557 6.279510 9.534417 4.965888 5.832334 18 C 2.543376 6.297357 8.779889 4.057022 5.236248 19 C 8.189631 11.509704 12.199498 7.931343 9.004994 20 C 3.981925 7.574562 9.461028 4.720030 5.917577 21 C 4.704556 8.651698 10.794632 6.031448 6.884802 22 C 6.078629 9.876190 11.580037 6.912304 7.783893 23 C 6.764216 10.151886 11.168351 6.719197 7.841010 24 C 6.290087 9.253936 9.882703 5.569811 7.002645 25 C 4.972834 7.937781 8.959454 4.439089 5.994031 26 C 5.247956 2.379060 3.625382 2.349960 2.985506 27 C 6.423116 3.629738 2.350003 2.636658 3.581685 28 C 7.600464 4.087273 1.341367 4.023524 4.594177 29 C 7.836399 3.621500 2.352037 4.934778 5.085015 30 C 6.908824 2.348031 3.611056 4.787717 4.681861 31 C 5.576050 1.357971 4.070940 3.677100 3.673961 32 H 7.901476 6.962893 6.645771 4.664451 3.118343 33 H 6.786231 3.493481 4.685109 4.142050 2.136713 34 H 4.132457 4.777565 5.740771 0.974903 3.119854 35 H 2.848843 2.256593 6.240004 3.357754 4.123607 36 H 2.454825 7.190336 10.613701 6.028122 6.752476 37 H 4.430394 8.650470 11.314175 6.529446 7.126192 38 H 6.783548 10.735419 12.617866 7.931361 8.623176 39 H 7.116235 9.705066 9.731459 5.765286 7.345851 40 H 4.906156 7.325999 7.970550 3.600596 5.523068 41 H 6.566360 4.516075 2.596989 2.234550 3.670487 42 H 8.875702 4.510995 2.592004 5.978598 6.048264 43 H 7.343865 2.557689 4.512004 5.757634 5.425981 44 H 4.149606 2.310322 6.075834 3.361136 2.076623 45 H 3.448952 3.824271 6.739027 2.745911 2.037312 46 H 4.226824 4.648076 5.550991 2.575604 5.108305 47 H 3.521375 4.388730 6.639256 3.918570 5.933044 48 H 4.641860 3.486581 4.936669 3.313745 5.221326 6 7 8 9 10 6 N 0.000000 7 N 2.265181 0.000000 8 N 4.326635 6.298366 0.000000 9 N 8.961892 10.973080 7.620634 0.000000 10 C 1.321001 1.357897 5.592748 9.654522 0.000000 11 C 2.205678 1.317816 5.567685 11.122810 2.082111 12 C 2.418124 3.591933 3.337538 9.958630 3.454927 13 C 3.271935 4.321652 2.944227 9.952647 4.222820 14 C 4.572319 5.829087 2.471475 10.028941 5.663833 15 C 5.679966 6.807339 3.164570 10.339187 6.673769 16 C 4.635760 6.352244 1.302411 8.882349 5.892453 17 C 5.884677 7.935731 2.304445 7.762383 7.203837 18 C 5.084879 7.221455 1.375640 6.859371 6.375401 19 C 8.025414 10.106554 6.475018 1.162586 8.809628 20 C 5.436488 7.668157 2.454144 5.392580 6.628417 21 C 6.311710 8.576574 3.722839 4.832161 7.466348 22 C 7.025023 9.266842 4.866369 3.508954 8.055274 23 C 6.970737 9.134785 5.077275 2.592633 7.885688 24 C 6.181900 8.280330 4.238280 3.512968 7.088320 25 C 5.365150 7.507814 2.857648 4.836187 6.419486 26 C 4.015656 4.260375 4.406266 11.285391 4.594998 27 C 4.356830 4.244947 5.177483 11.452328 4.643264 28 C 5.440866 4.805971 6.533347 12.766306 5.489570 29 C 6.146211 5.339434 7.199612 13.853217 6.209673 30 C 5.909909 5.347501 6.670604 13.724489 6.173058 31 C 4.915172 4.834020 5.335628 12.504882 5.420369 32 H 2.098711 2.148317 6.197348 9.297937 1.081119 33 H 3.233129 2.146575 6.075303 12.086144 3.142765 34 H 3.101744 4.806505 1.935213 8.103973 4.175962 35 H 5.074173 6.119455 3.319075 10.930955 6.122740 36 H 6.744496 8.829503 3.347082 7.718565 8.053180 37 H 6.667660 8.911460 4.061962 5.638651 7.862127 38 H 7.842233 10.073412 5.828144 3.483999 8.843893 39 H 6.468980 8.420526 4.882109 3.491887 7.236388 40 H 4.997859 7.006363 2.506838 5.654671 6.017567 41 H 4.117716 4.243316 4.925789 10.643516 4.387565 42 H 7.088854 6.053290 8.276821 14.853897 7.027510 43 H 6.715032 6.067677 7.428257 14.635591 6.969958 44 H 3.253436 3.987848 4.073414 10.906312 4.125935 45 H 2.493567 4.192370 2.731550 9.149215 3.735658 46 H 5.545202 6.777691 2.969856 9.597548 6.505568 47 H 6.583710 7.818498 3.478132 10.542888 7.646694 48 H 6.031343 6.808286 4.165963 11.287079 6.877489 11 12 13 14 15 11 C 0.000000 12 C 2.520898 0.000000 13 C 3.304535 1.554963 0.000000 14 C 4.747950 2.550055 1.563595 0.000000 15 C 5.799804 3.915534 2.550989 1.532837 0.000000 16 C 5.398651 2.952695 2.506736 1.501505 2.481881 17 C 7.141216 4.730141 4.785664 3.914230 4.695692 18 C 6.566374 4.325210 4.233804 3.664363 4.352523 19 C 10.167099 8.881201 8.869028 8.898297 9.240040 20 C 7.239813 5.290221 5.234754 4.919617 5.472366 21 C 8.213463 6.311137 6.468623 6.131914 6.772232 22 C 9.069862 7.388114 7.531365 7.326834 7.880220 23 C 9.061103 7.592524 7.570245 7.521953 7.913753 24 C 8.183959 6.766577 6.547564 6.575118 6.839607 25 C 7.230388 5.575847 5.297419 5.214806 5.531901 26 C 3.193880 2.500493 1.520116 2.535464 3.005802 27 C 3.505360 3.549092 2.527368 3.634949 3.696374 28 C 4.156460 4.682183 3.803571 4.789638 4.712191 29 C 4.521394 5.038583 4.344075 5.138015 5.153360 30 C 4.278200 4.361805 3.843330 4.427382 4.680948 31 C 3.628839 3.091636 2.556929 3.118338 3.634116 32 H 3.125437 4.440432 5.149104 6.560577 7.512319 33 H 1.080949 2.858899 3.495580 4.821631 5.815383 34 H 4.214130 2.624345 1.921571 2.517940 3.106938 35 H 4.912266 2.756818 2.171532 1.093886 2.160365 36 H 8.065168 5.685666 5.845106 4.953069 5.700718 37 H 8.463028 6.450340 6.753927 6.297783 7.059581 38 H 9.903831 8.242681 8.491251 8.262026 8.867828 39 H 8.431445 7.238933 6.898194 7.053063 7.174658 40 H 6.692369 5.108330 4.589553 4.584238 4.741280 41 H 3.752685 3.784786 2.716806 3.877907 3.845914 42 H 5.346774 6.082913 5.428280 6.192958 6.127126 43 H 4.971396 5.045141 4.692797 5.099425 5.394146 44 H 2.759268 1.091458 2.191870 2.837948 4.246173 45 H 3.315786 1.091647 2.183798 2.738380 4.175327 46 H 5.931425 4.199373 2.760609 2.162450 1.092024 47 H 6.775744 4.719236 3.508387 2.175927 1.093355 48 H 5.771261 4.236081 2.811748 2.171052 1.093145 16 17 18 19 20 16 C 0.000000 17 C 2.433501 0.000000 18 C 2.227156 1.371388 0.000000 19 C 7.729126 6.613738 5.696807 0.000000 20 C 3.589499 2.535985 1.466940 4.230007 0.000000 21 C 4.716868 3.035303 2.501165 3.718661 1.402006 22 C 5.971338 4.412421 3.772132 2.452229 2.423568 23 C 6.315886 5.208530 4.266777 1.430051 2.799960 24 C 5.529539 4.940584 3.758823 2.453956 2.423169 25 C 4.145760 3.758381 2.480820 3.720978 1.401740 26 C 3.851071 6.218710 5.724608 10.231308 6.719400 27 C 4.874110 7.224852 6.535338 10.464967 7.335541 28 C 6.135493 8.525015 7.894795 11.801081 8.721089 29 C 6.577767 8.975161 8.533263 12.847934 9.511966 30 C 5.862306 8.192111 7.934959 12.666974 9.051980 31 C 4.509464 6.819279 6.572982 11.425396 7.716458 32 H 6.665718 7.781669 6.864207 8.549140 6.897216 33 H 5.689778 7.584798 7.137382 11.102466 7.959497 34 H 2.467190 4.186633 3.162170 7.042676 3.747296 35 H 2.120431 4.265887 4.329778 9.786762 5.693079 36 H 3.493608 1.080798 2.212866 6.610051 2.938716 37 H 4.823159 2.750281 2.726473 4.586962 2.160787 38 H 6.864234 5.083251 4.650573 2.668629 3.409621 39 H 6.173528 5.880700 4.631039 2.672135 3.408884 40 H 3.758991 4.020679 2.676405 4.598777 2.149732 41 H 4.895909 7.126841 6.261069 9.699506 6.873108 42 H 7.646565 10.047163 9.614039 13.865360 10.585644 43 H 6.504033 8.748009 8.633317 13.559889 9.825920 44 H 3.391643 5.112122 4.976154 9.814319 6.079366 45 H 2.538616 3.852780 3.471417 8.056392 4.407702 46 H 2.756768 4.809002 4.182272 8.535464 5.065518 47 H 2.706399 4.536366 4.425511 9.435629 5.600606 48 H 3.435125 5.728810 5.403770 10.204888 6.512404 21 22 23 24 25 21 C 0.000000 22 C 1.385716 0.000000 23 C 2.411961 1.402078 0.000000 24 C 2.788939 2.426210 1.401180 0.000000 25 C 2.415499 2.790290 2.412737 1.386611 0.000000 26 C 7.977543 9.013492 8.973667 7.876426 6.673192 27 C 8.649207 9.548429 9.308622 8.101089 7.027758 28 C 10.035604 10.933774 10.670470 9.443380 8.395928 29 C 10.790127 11.789349 11.653924 10.481571 9.351124 30 C 10.267017 11.368548 11.396304 10.316377 9.094362 31 C 8.908900 10.036207 10.124712 9.094588 7.838617 32 H 7.636349 8.049019 7.772861 7.036599 6.569300 33 H 8.968574 9.908230 9.948360 9.045812 8.012155 34 H 5.061878 5.945929 5.792986 4.685725 3.506061 35 H 6.794928 8.062187 8.387139 7.526948 6.153164 36 H 2.941020 4.260931 5.276991 5.282813 4.283829 37 H 1.085925 2.136993 3.392333 3.874541 3.402978 38 H 2.151491 1.085291 2.155622 3.407123 3.875508 39 H 3.874217 3.407451 2.155042 1.085312 2.151466 40 H 3.395994 3.875008 3.398620 2.147604 1.084763 41 H 8.203308 8.986407 8.614653 7.356205 6.386195 42 H 11.869325 12.856419 12.692336 11.500742 10.393313 43 H 10.994451 12.148820 12.260357 11.226396 9.971056 44 H 7.022688 8.175873 8.498658 7.737610 6.510990 45 H 5.323356 6.427192 6.746086 6.048611 4.863462 46 H 6.430307 7.408749 7.272349 6.102887 4.875659 47 H 6.816619 7.963786 8.095160 7.108724 5.797950 48 H 7.826649 8.919815 8.902624 7.777098 6.499991 26 27 28 29 30 26 C 0.000000 27 C 1.394417 0.000000 28 C 2.409822 1.387963 0.000000 29 C 2.824722 2.430133 1.388408 0.000000 30 C 2.443758 2.789204 2.387843 1.391766 0.000000 31 C 1.396328 2.383386 2.729590 2.396933 1.386213 32 H 5.571614 5.486974 6.306037 7.116182 7.182292 33 H 2.989948 3.377743 3.751968 3.808147 3.457151 34 H 3.193818 3.607980 4.995432 5.875883 5.633316 35 H 2.757474 4.045400 5.007755 5.057034 4.096342 36 H 7.272841 8.300168 9.595676 10.015670 9.188031 37 H 8.272478 9.085337 10.457433 11.096693 10.448871 38 H 9.987663 10.565490 11.951180 12.777435 12.312424 39 H 8.108923 8.148588 9.436946 10.568642 10.545426 40 H 5.864966 6.108080 7.455182 8.457906 8.289909 41 H 2.145078 1.082973 2.151067 3.407622 3.872058 42 H 3.909124 3.405652 2.147495 1.084664 2.166729 43 H 3.411433 3.873679 3.386649 2.167106 1.085046 44 H 2.711014 3.937536 4.861493 4.910428 3.989871 45 H 3.451611 4.469143 5.685149 6.099276 5.399162 46 H 3.328985 3.690359 4.798539 5.504469 5.269018 47 H 4.015017 4.757432 5.694884 6.019825 5.451240 48 H 2.668096 3.212807 3.980731 4.301554 3.905602 31 32 33 34 35 31 C 0.000000 32 H 6.463140 0.000000 33 H 3.023187 4.157379 0.000000 34 H 4.431286 4.798614 4.799902 0.000000 35 H 2.815300 7.094479 4.787594 3.516094 0.000000 36 H 7.817433 8.577610 8.519607 5.223815 5.213412 37 H 9.068444 8.100917 9.158640 5.588308 6.807626 38 H 10.966221 8.791414 10.750202 6.966654 8.935850 39 H 9.400663 7.094629 9.310677 4.981326 8.066509 40 H 7.091077 6.243044 7.425160 2.738967 5.604180 41 H 3.370385 5.085537 3.915040 3.164393 4.529194 42 H 3.392299 7.889472 4.570346 6.930197 6.067676 43 H 2.136293 7.998844 4.033423 6.554432 4.565287 44 H 2.767064 5.160437 2.733224 3.623932 2.602062 45 H 4.082598 4.580869 3.813128 2.536814 3.036666 46 H 4.264272 7.233792 6.100622 2.669232 3.062563 47 H 4.444904 8.478724 6.765600 3.927456 2.525997 48 H 3.092374 7.761411 5.618691 3.762200 2.483171 36 37 38 39 40 36 H 0.000000 37 H 2.330288 0.000000 38 H 4.731126 2.467626 0.000000 39 H 6.296786 4.959759 4.299609 0.000000 40 H 4.747345 4.296788 4.960247 2.483180 0.000000 41 H 8.202059 8.751219 10.024462 7.301666 5.424834 42 H 11.084087 12.181264 13.848612 11.546418 9.480893 43 H 9.694698 11.092133 13.061401 11.508044 9.207560 44 H 6.001611 7.021529 8.977346 8.263606 6.083025 45 H 4.754216 5.406150 7.238681 6.638913 4.574867 46 H 5.824782 6.875785 8.441712 6.322626 3.977511 47 H 5.435399 7.019355 8.906988 7.513971 5.112236 48 H 6.733283 8.117306 9.918033 8.033701 5.644607 41 42 43 44 45 41 H 0.000000 42 H 4.292187 0.000000 43 H 4.956566 2.528171 0.000000 44 H 4.423618 5.905240 4.471778 0.000000 45 H 4.544878 7.154104 6.047040 1.775730 0.000000 46 H 3.528764 6.471149 6.104319 4.764051 4.385240 47 H 4.924825 6.946378 6.032889 4.946543 4.831939 48 H 3.566558 5.209154 4.607139 4.432653 4.734109 46 47 48 46 H 0.000000 47 H 1.777597 0.000000 48 H 1.772229 1.774821 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343040 0.0740596 0.0660955 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.3062743736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2519117645 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000545 -0.000101 0.000081 Rot= 1.000000 0.000003 0.000006 -0.000012 Ang= 0.00 deg. B after Tr= 0.000688 -0.000113 0.000077 Rot= 1.000000 0.000003 0.000008 -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(RAPFD) = -1794.24254066 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003234 0.000006245 0.000005270 2 9 0.000009053 -0.000003548 -0.000004833 3 9 -0.000002819 0.000001353 0.000005228 4 8 -0.000009879 -0.000012840 0.000022213 5 7 -0.000003611 0.000016888 -0.000006013 6 7 0.000018979 -0.000021535 0.000040137 7 7 -0.000043329 -0.000008817 0.000000447 8 7 0.000009045 0.000004082 0.000014309 9 7 0.000016909 -0.000010293 0.000014463 10 6 -0.000004474 0.000013651 -0.000022824 11 6 0.000048187 0.000014716 0.000002364 12 6 -0.000005923 -0.000024113 -0.000022393 13 6 0.000018438 0.000026812 0.000016607 14 6 -0.000009421 -0.000009994 0.000007535 15 6 0.000013838 -0.000003944 0.000006430 16 6 -0.000013867 0.000006153 -0.000019913 17 6 0.000015443 -0.000011512 -0.000007507 18 6 -0.000002437 -0.000009189 0.000016743 19 6 0.000000935 0.000000480 0.000005159 20 6 -0.000008369 0.000003606 -0.000001070 21 6 -0.000008761 0.000006904 -0.000026152 22 6 -0.000023874 0.000006696 0.000008354 23 6 0.000010259 -0.000005430 0.000003198 24 6 -0.000008933 0.000008233 -0.000032946 25 6 -0.000007937 -0.000000758 0.000010687 26 6 -0.000020143 -0.000005130 0.000004969 27 6 0.000001281 0.000005992 -0.000004177 28 6 0.000011698 0.000001908 -0.000014840 29 6 -0.000014090 0.000002654 0.000007369 30 6 0.000012241 -0.000007670 0.000009192 31 6 -0.000011877 0.000005621 -0.000002318 32 1 -0.000000851 -0.000003400 0.000006003 33 1 -0.000006562 0.000002007 -0.000007744 34 1 0.000001506 0.000008306 -0.000033728 35 1 0.000000726 -0.000000645 -0.000002369 36 1 0.000001542 -0.000002656 -0.000000728 37 1 -0.000002558 0.000003081 0.000001269 38 1 0.000000331 -0.000002300 0.000012076 39 1 0.000012519 -0.000003660 -0.000000670 40 1 0.000001742 0.000002068 -0.000005333 41 1 0.000008487 -0.000007984 0.000006787 42 1 0.000003100 0.000002217 -0.000000969 43 1 -0.000000204 -0.000000603 -0.000003136 44 1 -0.000006628 0.000003717 -0.000005741 45 1 0.000000491 -0.000000050 0.000009978 46 1 0.000001838 0.000001964 0.000001467 47 1 -0.000006281 -0.000002614 -0.000000565 48 1 0.000001007 0.000003329 -0.000012284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048187 RMS 0.000012190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041791 RMS 0.000007336 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 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= 2.74D-08 DEPred=-4.80D-10 R=-5.70D+01 Trust test=-5.70D+01 RLast= 1.28D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 ITU= 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00053 0.00294 0.00323 0.00425 Eigenvalues --- 0.00559 0.00864 0.00939 0.01159 0.01412 Eigenvalues --- 0.01731 0.01816 0.01951 0.02014 0.02066 Eigenvalues --- 0.02108 0.02154 0.02161 0.02177 0.02180 Eigenvalues --- 0.02184 0.02211 0.02225 0.02238 0.02275 Eigenvalues --- 0.02290 0.02330 0.02341 0.02369 0.02401 Eigenvalues --- 0.02500 0.02699 0.03222 0.03767 0.04301 Eigenvalues --- 0.04601 0.04807 0.05101 0.05382 0.05450 Eigenvalues --- 0.05590 0.05657 0.05730 0.06141 0.07054 Eigenvalues --- 0.07470 0.07731 0.08584 0.09037 0.12153 Eigenvalues --- 0.13471 0.14260 0.15403 0.15587 0.15711 Eigenvalues --- 0.15827 0.15936 0.16004 0.16005 0.16010 Eigenvalues --- 0.16017 0.16080 0.16122 0.16537 0.17697 Eigenvalues --- 0.18745 0.19670 0.19897 0.21881 0.22047 Eigenvalues --- 0.22174 0.22504 0.22624 0.22822 0.23471 Eigenvalues --- 0.23837 0.24117 0.24181 0.24533 0.24953 Eigenvalues --- 0.25035 0.25176 0.25726 0.26135 0.27028 Eigenvalues --- 0.28548 0.29418 0.29647 0.29805 0.30011 Eigenvalues --- 0.32953 0.33258 0.34570 0.36329 0.37067 Eigenvalues --- 0.38026 0.39354 0.40585 0.40927 0.41667 Eigenvalues --- 0.43517 0.44284 0.44560 0.46087 0.46384 Eigenvalues --- 0.46756 0.47100 0.47304 0.47778 0.48042 Eigenvalues --- 0.48634 0.48834 0.49557 0.49627 0.50071 Eigenvalues --- 0.50232 0.50901 0.51616 0.52017 0.52505 Eigenvalues --- 0.54634 0.56746 0.57582 0.59206 0.59843 Eigenvalues --- 0.62019 0.62141 0.62445 0.63428 0.64904 Eigenvalues --- 0.65926 0.67248 0.69628 0.72364 0.78014 Eigenvalues --- 0.82549 0.90845 1.42205 Eigenvalue 1 is 6.34D-08 Eigenvector: D65 D75 D76 D67 D63 1 0.27436 0.27022 0.26308 0.26277 0.26270 D73 D74 D16 D15 D14 1 0.26075 0.25361 -0.24939 -0.24482 -0.21252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.71598273D-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: 0.02261 0.04916 0.92823 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036464 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 3.28635 -0.00000 -0.00000 -0.00000 -0.00001 3.28634 R2 3.24382 0.00000 -0.00000 0.00000 -0.00000 3.24382 R3 2.56619 -0.00001 -0.00003 -0.00000 -0.00003 2.56616 R4 2.53482 -0.00001 -0.00002 -0.00000 -0.00002 2.53479 R5 2.64698 -0.00001 -0.00001 0.00000 -0.00001 2.64697 R6 1.84230 -0.00003 -0.00007 0.00000 -0.00006 1.84223 R7 2.54857 0.00003 0.00008 0.00000 0.00008 2.54866 R8 2.54753 0.00001 0.00002 0.00000 0.00002 2.54755 R9 2.71769 0.00002 0.00005 0.00000 0.00005 2.71774 R10 2.49633 0.00001 0.00002 0.00000 0.00002 2.49635 R11 2.56605 -0.00000 -0.00001 -0.00000 -0.00001 2.56604 R12 2.49031 -0.00004 -0.00008 -0.00000 -0.00008 2.49023 R13 2.46120 0.00002 0.00003 0.00000 0.00003 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R15 2.19697 0.00002 0.00002 0.00000 0.00002 2.19699 R16 2.04302 0.00000 0.00001 -0.00000 0.00001 2.04303 R17 2.04270 0.00001 0.00003 -0.00000 0.00003 2.04273 R18 2.93845 -0.00002 -0.00010 -0.00000 -0.00011 2.93835 R19 2.06256 0.00001 0.00003 0.00000 0.00003 2.06258 R20 2.06291 0.00001 0.00003 0.00000 0.00003 2.06294 R21 2.95477 0.00001 0.00006 0.00000 0.00006 2.95482 R22 2.87260 -0.00001 -0.00000 0.00000 -0.00000 2.87260 R23 2.89664 0.00000 0.00002 0.00000 0.00002 2.89666 R24 2.83743 -0.00000 -0.00003 -0.00000 -0.00003 2.83740 R25 2.06714 0.00000 -0.00001 0.00000 -0.00000 2.06714 R26 2.06363 -0.00000 -0.00001 0.00000 -0.00001 2.06362 R27 2.06614 0.00001 0.00002 0.00000 0.00002 2.06616 R28 2.06575 0.00001 0.00003 0.00000 0.00003 2.06578 R29 2.59155 -0.00002 -0.00003 -0.00000 -0.00004 2.59151 R30 2.04241 -0.00000 -0.00000 0.00000 -0.00000 2.04241 R31 2.77212 -0.00002 -0.00005 -0.00000 -0.00005 2.77206 R32 2.70240 0.00003 0.00006 0.00000 0.00006 2.70247 R33 2.64941 -0.00001 -0.00003 -0.00000 -0.00003 2.64938 R34 2.64890 -0.00000 -0.00001 0.00000 -0.00001 2.64890 R35 2.61862 0.00001 0.00003 0.00000 0.00003 2.61866 R36 2.05210 0.00000 0.00001 0.00000 0.00001 2.05211 R37 2.64954 0.00003 0.00007 0.00000 0.00007 2.64961 R38 2.05090 0.00001 0.00003 0.00000 0.00003 2.05093 R39 2.64785 0.00003 0.00007 0.00000 0.00007 2.64792 R40 2.62032 -0.00000 -0.00001 -0.00000 -0.00001 2.62030 R41 2.05094 0.00001 0.00003 0.00000 0.00003 2.05097 R42 2.04991 0.00001 0.00002 0.00000 0.00002 2.04992 R43 2.63507 0.00001 0.00003 0.00000 0.00003 2.63509 R44 2.63868 -0.00000 -0.00000 0.00000 -0.00000 2.63868 R45 2.62287 0.00001 0.00002 0.00000 0.00002 2.62289 R46 2.04652 0.00001 0.00003 0.00000 0.00003 2.04656 R47 2.62371 0.00000 0.00001 0.00000 0.00001 2.62372 R48 2.63006 -0.00001 -0.00002 -0.00000 -0.00002 2.63003 R49 2.04972 0.00000 0.00001 0.00000 0.00001 2.04972 R50 2.61956 -0.00001 -0.00002 -0.00000 -0.00002 2.61955 R51 2.05044 0.00000 0.00001 0.00000 0.00001 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56260 A2 1.86042 -0.00000 0.00001 -0.00000 0.00000 1.86042 A3 1.91552 0.00000 -0.00000 0.00000 0.00000 1.91552 A4 2.10057 0.00000 0.00002 0.00000 0.00002 2.10059 A5 2.26119 -0.00001 -0.00002 -0.00000 -0.00002 2.26117 A6 1.78260 -0.00002 -0.00006 -0.00000 -0.00006 1.78255 A7 1.78325 0.00001 0.00002 0.00000 0.00002 1.78328 A8 1.96358 0.00000 0.00000 -0.00000 0.00000 1.96359 A9 2.01512 0.00001 0.00003 0.00000 0.00003 2.01515 A10 2.11988 -0.00001 -0.00007 -0.00000 -0.00007 2.11981 A11 2.14816 0.00000 0.00004 0.00000 0.00004 2.14820 A12 1.92816 0.00000 0.00001 0.00000 0.00001 1.92817 A13 2.14365 -0.00000 -0.00003 -0.00000 -0.00003 2.14363 A14 2.21136 0.00000 0.00002 0.00000 0.00002 2.21138 A15 1.94105 0.00001 0.00005 0.00000 0.00006 1.94111 A16 1.91280 -0.00000 -0.00002 -0.00000 -0.00002 1.91278 A17 1.85842 -0.00001 -0.00004 -0.00000 -0.00004 1.85838 A18 1.93060 -0.00001 -0.00004 -0.00000 -0.00004 1.93055 A19 1.91931 0.00000 0.00004 0.00000 0.00004 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00001 1.89994 A21 1.92141 0.00001 0.00006 0.00000 0.00006 1.92148 A22 1.92894 -0.00000 -0.00004 -0.00000 -0.00004 1.92890 A23 1.86860 -0.00000 0.00001 -0.00000 0.00001 1.86861 A24 1.91481 0.00000 0.00002 -0.00000 0.00002 1.91484 A25 1.89899 0.00000 0.00001 0.00000 0.00001 1.89900 A26 1.93044 -0.00000 -0.00006 -0.00000 -0.00006 1.93037 A27 1.93627 -0.00001 -0.00006 -0.00000 -0.00006 1.93621 A28 1.91498 0.00001 0.00003 0.00000 0.00003 1.91501 A29 1.89020 0.00000 0.00001 0.00000 0.00001 1.89021 A30 1.91553 0.00000 -0.00003 -0.00000 -0.00003 1.91550 A31 1.91164 0.00000 0.00001 0.00000 0.00001 1.91164 A32 1.89458 -0.00000 0.00004 0.00000 0.00004 1.89462 A33 1.91639 -0.00000 -0.00001 -0.00000 -0.00001 1.91638 A34 1.93362 -0.00000 -0.00001 -0.00000 -0.00001 1.93361 A35 1.92709 0.00000 -0.00001 0.00000 -0.00000 1.92708 A36 1.89996 0.00000 0.00003 0.00000 0.00003 1.89999 A37 1.89181 0.00000 0.00001 0.00000 0.00001 1.89182 A38 1.89417 -0.00000 -0.00001 -0.00000 -0.00001 1.89416 A39 1.98110 -0.00001 -0.00001 -0.00000 -0.00001 1.98109 A40 2.14700 0.00000 0.00005 0.00000 0.00005 2.14705 A41 2.15508 0.00001 -0.00003 -0.00000 -0.00003 2.15505 A42 1.92693 0.00000 0.00001 -0.00000 0.00001 1.92694 A43 2.11198 -0.00000 0.00001 0.00000 0.00001 2.11199 A44 2.24386 -0.00000 -0.00002 -0.00000 -0.00002 2.24383 A45 1.99047 0.00000 -0.00000 0.00000 -0.00000 1.99046 A46 2.08314 0.00001 0.00004 0.00000 0.00004 2.08318 A47 2.20949 -0.00001 -0.00004 -0.00000 -0.00004 2.20946 A48 2.11747 -0.00001 -0.00003 -0.00000 -0.00003 2.11744 A49 2.08918 0.00000 0.00001 -0.00000 0.00001 2.08919 A50 2.07653 0.00001 0.00002 0.00000 0.00002 2.07655 A51 2.10784 0.00000 0.00000 -0.00000 0.00000 2.10785 A52 2.09503 -0.00000 0.00001 -0.00000 0.00001 2.09504 A53 2.08007 -0.00000 -0.00001 0.00000 -0.00001 2.08006 A54 2.09102 -0.00000 -0.00001 -0.00000 -0.00001 2.09101 A55 2.10477 0.00001 0.00004 0.00000 0.00004 2.10481 A56 2.08734 -0.00000 -0.00003 -0.00000 -0.00003 2.08731 A57 2.09368 0.00000 0.00001 0.00000 0.00001 2.09369 A58 2.09722 0.00001 0.00001 -0.00000 0.00001 2.09723 A59 2.09228 -0.00001 -0.00002 0.00000 -0.00002 2.09226 A60 2.09214 -0.00000 -0.00001 -0.00000 -0.00001 2.09213 A61 2.08768 -0.00000 -0.00003 -0.00000 -0.00003 2.08765 A62 2.10336 0.00000 0.00004 0.00000 0.00004 2.10340 A63 2.10647 0.00001 0.00002 -0.00000 0.00002 2.10649 A64 2.07897 -0.00000 -0.00001 -0.00000 -0.00001 2.07896 A65 2.09772 -0.00000 -0.00000 0.00000 -0.00000 2.09772 A66 2.09787 -0.00000 -0.00003 -0.00000 -0.00003 2.09785 A67 2.13704 0.00000 0.00002 0.00000 0.00002 2.13706 A68 2.04737 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09470 -0.00000 0.00001 0.00000 0.00001 2.09471 A70 2.08449 -0.00000 -0.00003 -0.00000 -0.00003 2.08446 A71 2.10391 0.00000 0.00001 0.00000 0.00002 2.10392 A72 2.07437 0.00000 0.00001 0.00000 0.00001 2.07437 A73 2.07674 0.00001 0.00003 0.00000 0.00003 2.07677 A74 2.13207 -0.00001 -0.00003 -0.00000 -0.00003 2.13204 A75 2.06617 0.00000 0.00001 0.00000 0.00001 2.06618 A76 2.09501 -0.00000 -0.00001 -0.00000 -0.00001 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 0.00000 2.12201 A78 2.08170 0.00001 0.00003 0.00000 0.00003 2.08173 A79 2.12210 -0.00001 -0.00004 -0.00000 -0.00004 2.12206 A80 2.07939 -0.00000 0.00001 0.00000 0.00001 2.07939 A81 2.08527 -0.00000 0.00001 0.00000 0.00001 2.08528 A82 2.05350 0.00000 0.00001 -0.00000 0.00001 2.05352 A83 2.14436 -0.00000 -0.00003 -0.00000 -0.00003 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14469 A85 3.14228 -0.00000 -0.00005 -0.00000 -0.00005 3.14223 D1 -0.00065 -0.00001 -0.00013 -0.00000 -0.00013 -0.00078 D2 -3.14044 -0.00001 -0.00027 -0.00001 -0.00028 -3.14072 D3 0.00830 0.00001 0.00010 0.00000 0.00010 0.00840 D4 -3.10468 0.00000 0.00004 0.00000 0.00005 -3.10463 D5 1.18897 0.00000 0.00031 0.00000 0.00032 1.18929 D6 -0.92907 -0.00000 0.00027 0.00000 0.00028 -0.92880 D7 -3.03269 0.00001 0.00036 0.00001 0.00037 -3.03232 D8 0.01232 0.00000 0.00002 -0.00000 0.00001 0.01233 D9 3.04804 -0.00000 0.00002 0.00000 0.00002 3.04806 D10 -0.01512 -0.00000 -0.00004 -0.00000 -0.00004 -0.01516 D11 3.12943 -0.00000 -0.00004 0.00000 -0.00004 3.12940 D12 -3.03816 -0.00000 -0.00005 -0.00000 -0.00005 -3.03822 D13 0.10639 -0.00000 -0.00005 -0.00000 -0.00005 0.10634 D14 -1.58710 -0.00000 -0.00014 -0.00000 -0.00014 -1.58724 D15 2.55595 -0.00000 -0.00011 0.00000 -0.00011 2.55583 D16 0.50365 0.00000 -0.00009 0.00000 -0.00009 0.50357 D17 1.42514 -0.00000 -0.00013 0.00000 -0.00013 1.42501 D18 -0.71500 -0.00000 -0.00010 0.00000 -0.00010 -0.71510 D19 -2.76729 0.00000 -0.00008 0.00000 -0.00007 -2.76737 D20 -0.00607 0.00000 0.00001 0.00000 0.00002 -0.00606 D21 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00256 -0.00000 -0.00004 -0.00000 -0.00004 -0.00260 D23 -3.13627 -0.00000 -0.00002 -0.00000 -0.00002 -3.13629 D24 0.01042 0.00000 0.00004 0.00000 0.00005 0.01047 D25 -3.13427 0.00000 0.00004 -0.00000 0.00004 -3.13423 D26 -0.00726 0.00001 0.00012 -0.00000 0.00012 -0.00715 D27 3.13251 0.00001 0.00026 0.00001 0.00027 3.13278 D28 0.01404 -0.00000 -0.00004 0.00000 -0.00004 0.01401 D29 -3.14037 -0.00000 -0.00009 -0.00000 -0.00009 -3.14046 D30 0.88127 0.00000 0.00003 -0.00000 0.00003 0.88130 D31 3.00773 0.00000 0.00003 -0.00000 0.00003 3.00776 D32 -1.16142 -0.00000 -0.00003 -0.00000 -0.00003 -1.16145 D33 3.01111 0.00000 0.00002 -0.00000 0.00002 3.01113 D34 -1.14562 0.00000 0.00002 -0.00000 0.00002 -1.14560 D35 0.96842 -0.00000 -0.00004 -0.00000 -0.00004 0.96838 D36 -1.17292 0.00000 0.00002 -0.00000 0.00002 -1.17290 D37 0.95353 0.00000 0.00002 -0.00000 0.00002 0.95356 D38 3.06757 -0.00000 -0.00003 -0.00000 -0.00003 3.06753 D39 -1.02066 0.00001 0.00012 -0.00000 0.00012 -1.02054 D40 1.09881 0.00001 0.00007 -0.00001 0.00007 1.09888 D41 -3.11915 0.00001 0.00014 -0.00000 0.00014 -3.11901 D42 3.14058 -0.00000 0.00006 -0.00000 0.00006 3.14063 D43 -1.02314 -0.00000 0.00001 -0.00001 0.00000 -1.02314 D44 1.04209 -0.00000 0.00008 -0.00001 0.00007 1.04216 D45 1.04560 -0.00000 0.00007 -0.00001 0.00007 1.04567 D46 -3.11811 -0.00000 0.00002 -0.00001 0.00001 -3.11810 D47 -1.05288 0.00000 0.00009 -0.00001 0.00009 -1.05280 D48 -0.04889 -0.00001 -0.00019 -0.00000 -0.00020 -0.04909 D49 3.13930 -0.00001 -0.00008 -0.00001 -0.00009 3.13921 D50 2.02720 0.00000 -0.00011 -0.00000 -0.00011 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 0.00000 -1.06780 D52 -2.15156 0.00000 -0.00012 -0.00000 -0.00012 -2.15167 D53 1.03663 0.00000 -0.00000 -0.00000 -0.00000 1.03663 D54 0.99792 0.00000 0.00017 -0.00000 0.00017 0.99809 D55 3.09714 0.00000 0.00019 -0.00000 0.00019 3.09733 D56 -1.08706 0.00000 0.00017 -0.00000 0.00016 -1.08690 D57 -1.12122 -0.00000 0.00019 -0.00000 0.00018 -1.12104 D58 0.97800 -0.00000 0.00021 -0.00000 0.00020 0.97821 D59 3.07698 -0.00000 0.00018 -0.00000 0.00018 3.07716 D60 3.08362 -0.00000 0.00015 -0.00000 0.00015 3.08377 D61 -1.10034 -0.00000 0.00017 -0.00000 0.00017 -1.10017 D62 0.99864 -0.00000 0.00015 -0.00000 0.00015 0.99878 D63 2.33914 0.00000 0.00002 0.00001 0.00003 2.33917 D64 -0.80047 0.00000 -0.00013 0.00000 -0.00013 -0.80060 D65 -1.81218 -0.00000 -0.00005 0.00001 -0.00004 -1.81221 D66 1.33141 -0.00000 -0.00020 0.00000 -0.00020 1.33120 D67 0.27662 0.00000 -0.00003 0.00001 -0.00002 0.27660 D68 -2.86298 -0.00000 -0.00019 0.00000 -0.00019 -2.86317 D69 -0.01423 -0.00000 -0.00005 -0.00000 -0.00006 -0.01428 D70 3.14129 -0.00000 -0.00001 0.00000 -0.00000 3.14129 D71 3.09600 0.00000 0.00000 -0.00000 0.00000 3.09600 D72 -0.03167 0.00000 0.00005 0.00000 0.00006 -0.03162 D73 2.84879 0.00000 0.00001 -0.00001 -0.00001 2.84878 D74 -0.29223 0.00000 -0.00003 -0.00002 -0.00004 -0.29227 D75 -0.30740 0.00000 -0.00004 -0.00002 -0.00006 -0.30746 D76 2.83478 -0.00000 -0.00008 -0.00002 -0.00010 2.83468 D77 3.12874 -0.00000 -0.00012 -0.00000 -0.00012 3.12862 D78 -0.03673 -0.00000 -0.00013 -0.00001 -0.00013 -0.03686 D79 -0.01343 -0.00000 -0.00008 -0.00000 -0.00008 -0.01351 D80 3.10429 -0.00000 -0.00009 -0.00000 -0.00010 3.10419 D81 -3.13206 0.00000 0.00005 0.00000 0.00006 -3.13201 D82 0.00302 0.00000 0.00010 0.00000 0.00010 0.00313 D83 0.01009 0.00000 0.00002 0.00000 0.00002 0.01012 D84 -3.13801 0.00000 0.00007 0.00000 0.00007 -3.13794 D85 0.00692 0.00000 0.00007 0.00000 0.00007 0.00699 D86 3.13732 0.00000 0.00004 0.00000 0.00004 3.13735 D87 -3.11100 0.00000 0.00009 0.00000 0.00009 -3.11091 D88 0.01940 0.00000 0.00005 0.00000 0.00005 0.01945 D89 3.14121 -0.00000 -0.00001 0.00000 -0.00001 3.14119 D90 0.00306 -0.00000 -0.00000 0.00000 -0.00000 0.00305 D91 0.01070 0.00000 0.00002 0.00000 0.00002 0.01072 D92 -3.12746 0.00000 0.00003 0.00000 0.00003 -3.12742 D93 3.13870 -0.00000 -0.00005 -0.00000 -0.00005 3.13866 D94 -0.00078 -0.00000 -0.00005 -0.00000 -0.00005 -0.00084 D95 -0.00634 -0.00000 -0.00005 -0.00000 -0.00006 -0.00639 D96 3.13736 -0.00000 -0.00006 -0.00000 -0.00006 3.13730 D97 -0.00032 0.00000 0.00005 0.00000 0.00005 -0.00027 D98 -3.13534 -0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13915 0.00000 0.00005 0.00000 0.00005 3.13920 D100 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09808 0.00000 0.00011 -0.00000 0.00011 -3.09798 D102 0.02870 0.00000 0.00013 -0.00000 0.00012 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12604 0.00000 0.00002 -0.00000 0.00002 3.12606 D105 -0.03490 -0.00000 -0.00008 0.00000 -0.00008 -0.03497 D106 3.09519 -0.00000 -0.00011 0.00000 -0.00010 3.09509 D107 -3.13117 0.00000 0.00003 0.00000 0.00003 -3.13113 D108 -0.00108 -0.00000 0.00001 0.00000 0.00001 -0.00107 D109 3.14144 -0.00000 -0.00001 0.00000 -0.00001 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D111 0.01481 -0.00000 -0.00003 0.00000 -0.00003 0.01478 D112 -3.12438 -0.00000 -0.00002 -0.00000 -0.00002 -3.12440 D113 -3.14104 0.00000 0.00001 0.00000 0.00001 -3.14104 D114 -0.00144 -0.00000 -0.00003 -0.00000 -0.00003 -0.00148 D115 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D116 3.13775 -0.00000 -0.00004 -0.00000 -0.00004 3.13771 D117 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 D118 3.14151 0.00000 0.00003 -0.00000 0.00003 3.14154 D119 -3.13955 0.00000 0.00005 0.00000 0.00005 -3.13950 D120 0.00194 0.00000 0.00007 0.00000 0.00007 0.00201 D121 3.13174 -0.00000 -0.00004 -0.00000 -0.00004 3.13170 D122 0.00145 -0.00000 -0.00001 -0.00000 -0.00001 0.00144 D123 -0.00975 -0.00000 -0.00006 -0.00000 -0.00006 -0.00981 D124 -3.14004 -0.00000 -0.00003 -0.00000 -0.00003 -3.14007 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001963 0.000006 NO RMS Displacement 0.000365 0.000004 NO Predicted change in Energy=-2.777850D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998059 7.959860 6.679554 2 9 0 -2.064865 10.775468 2.823039 3 9 0 2.419956 9.554890 0.018267 4 8 0 1.044851 8.400311 4.454246 5 7 0 1.092560 11.115126 5.123309 6 7 0 2.056455 10.808962 6.015575 7 7 0 2.800395 12.353843 4.535357 8 7 0 -0.522652 7.364134 6.467374 9 7 0 3.819501 4.317017 11.938794 10 6 0 3.054236 11.580032 5.621932 11 6 0 1.557303 12.026507 4.245362 12 6 0 -0.153848 10.397643 5.125033 13 6 0 -0.095302 9.165698 4.178135 14 6 0 -1.388811 8.304652 4.352363 15 6 0 -1.360952 7.081329 3.429149 16 6 0 -1.512525 7.859449 5.780984 17 6 0 -2.201511 7.289054 8.044138 18 6 0 -0.883913 7.042023 7.755055 19 6 0 3.024895 4.784660 11.230599 20 6 0 0.118507 6.472685 8.662161 21 6 0 -0.083092 6.450238 10.049400 22 6 0 0.864723 5.895756 10.894651 23 6 0 2.044320 5.357263 10.361268 24 6 0 2.261041 5.385460 8.977199 25 6 0 1.304647 5.938977 8.139581 26 6 0 0.032415 9.655125 2.744643 27 6 0 1.175282 9.360371 2.002069 28 6 0 1.310891 9.852709 0.711458 29 6 0 0.338014 10.644833 0.116697 30 6 0 -0.807299 10.946579 0.847579 31 6 0 -0.939697 10.451099 2.135419 32 1 0 4.000597 11.588799 6.144572 33 1 0 0.960609 12.413033 3.431090 34 1 0 0.909671 8.007587 5.336211 35 1 0 -2.252720 8.928895 4.106265 36 1 0 -2.738887 7.090502 8.960612 37 1 0 -0.979775 6.890230 10.475558 38 1 0 0.707538 5.883404 11.968445 39 1 0 3.177445 4.971024 8.569295 40 1 0 1.464467 5.958286 7.066821 41 1 0 1.957820 8.757772 2.446341 42 1 0 0.481261 11.014195 -0.893033 43 1 0 -1.600139 11.560952 0.433719 44 1 0 -0.963096 11.069070 4.832429 45 1 0 -0.321226 10.070234 6.152901 46 1 0 -0.468334 6.485603 3.631273 47 1 0 -2.245130 6.457326 3.585036 48 1 0 -1.336926 7.394344 2.382034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865306 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635851 4.239403 4.785590 0.000000 5 N 5.395439 3.921217 5.500706 2.796452 0.000000 6 N 5.840065 5.213318 6.137796 3.043467 1.348691 7 N 7.584638 5.393891 5.327568 4.326538 2.190161 8 N 2.554907 5.224634 7.419524 2.753801 4.299461 9 N 9.349280 12.626731 13.095534 8.966071 10.005065 10 C 7.131233 5.889509 5.992042 3.938495 2.076760 11 C 6.573753 4.087567 4.972062 3.668179 1.348107 12 C 4.055719 3.015611 5.780464 2.424082 1.438165 13 C 4.017106 2.882156 4.876730 1.400715 2.470757 14 C 2.850329 2.983423 5.903743 2.437671 3.827574 15 C 3.743937 3.809137 5.661085 2.928895 5.016116 16 C 1.739057 4.190188 7.179682 2.931372 4.221189 17 C 1.716555 6.279620 9.534493 4.965993 5.832750 18 C 2.543372 6.297463 8.779974 4.057145 5.236669 19 C 8.189620 11.510104 12.199894 7.931738 9.005982 20 C 3.981885 7.574721 9.461161 4.720213 5.918151 21 C 4.704450 8.651897 10.794801 6.031649 6.885471 22 C 6.078541 9.876487 11.580317 6.912602 7.784737 23 C 6.764179 10.152203 11.168654 6.719523 7.841877 24 C 6.290059 9.254152 9.882908 5.570059 7.003349 25 C 4.972819 7.937939 8.959603 4.439297 5.994614 26 C 5.247972 2.379054 3.625400 2.349963 2.985559 27 C 6.423166 3.629744 2.350005 2.636645 3.581640 28 C 7.600533 4.087296 1.341356 4.023518 4.594104 29 C 7.836424 3.621489 2.352051 4.934756 5.084946 30 C 6.908824 2.348020 3.611056 4.787691 4.681852 31 C 5.576045 1.357955 4.070969 3.677107 3.674029 32 H 7.901682 6.963039 6.645812 4.664770 3.118336 33 H 6.786333 3.493543 4.684660 4.141966 2.136721 34 H 4.132457 4.777558 5.740700 0.974868 3.120188 35 H 2.848925 2.256499 6.239992 3.357747 4.123698 36 H 2.454828 7.190485 10.613784 6.028235 6.752961 37 H 4.430263 8.650637 11.314305 6.529598 7.126772 38 H 6.783472 10.735779 12.618198 7.931695 8.624096 39 H 7.116257 9.705300 9.731685 5.765553 7.346533 40 H 4.906161 7.326057 7.970611 3.600710 5.523455 41 H 6.566391 4.516082 2.597019 2.234496 3.670415 42 H 8.875737 4.510980 2.592022 5.978580 6.048161 43 H 7.343874 2.557696 4.511990 5.757626 5.426016 44 H 4.149714 2.310356 6.075684 3.361123 2.076645 45 H 3.449126 3.824345 6.738947 2.745950 2.037315 46 H 4.226696 4.648128 5.551266 2.575485 5.108331 47 H 3.521441 4.388562 6.639259 3.918506 5.933090 48 H 4.641966 3.486600 4.936549 3.313442 5.221227 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.326980 6.298613 0.000000 9 N 8.963158 10.974517 7.620738 0.000000 10 C 1.321011 1.357889 5.593094 9.656074 0.000000 11 C 2.205725 1.317772 5.567879 11.123968 2.082089 12 C 2.418200 3.591934 3.337675 9.959360 3.454961 13 C 3.272088 4.321682 2.944296 9.953050 4.222930 14 C 4.572494 5.829141 2.471453 10.029041 5.663972 15 C 5.680099 6.807343 3.164417 10.338886 6.673868 16 C 4.635976 6.352357 1.302428 8.882452 5.892651 17 C 5.885159 7.936163 2.304427 7.762340 7.204335 18 C 5.085409 7.221912 1.375641 6.859405 6.375952 19 C 8.026616 10.107878 6.475112 1.162596 8.811077 20 C 5.437220 7.668836 2.454150 5.392641 6.629215 21 C 6.312518 8.577395 3.722811 4.832254 7.467267 22 C 7.026038 9.267920 4.866387 3.509040 8.056459 23 C 6.971816 9.135919 5.077330 2.592676 7.886957 24 C 6.182836 8.281258 4.238316 3.513034 7.089408 25 C 5.365946 7.508542 2.857686 4.836244 6.420368 26 C 4.015853 4.260452 4.406299 11.285824 4.595156 27 C 4.356961 4.244928 5.177538 11.452765 4.643357 28 C 5.440951 4.805882 6.533411 12.766757 5.489595 29 C 6.146278 5.339344 7.199641 13.853662 6.209675 30 C 5.910009 5.347481 6.670610 13.724920 6.173099 31 C 4.915343 4.834090 5.335646 12.505322 5.420494 32 H 2.098683 2.148336 6.197723 9.299710 1.081124 33 H 3.233184 2.146560 6.075398 12.087173 3.142761 34 H 3.102314 4.806885 1.935230 8.104413 4.176501 35 H 5.074358 6.119507 3.319104 10.931138 6.122871 36 H 6.745035 8.830022 3.347059 7.718435 8.053753 37 H 6.668328 8.912167 4.061906 5.638753 7.862898 38 H 7.843300 10.074593 5.828182 3.484072 8.845156 39 H 6.469902 8.421451 4.882189 3.491917 7.237480 40 H 4.998462 7.006865 2.506868 5.654738 6.018230 41 H 4.117832 4.243307 4.925818 10.643910 4.387671 42 H 7.088880 6.053137 8.276859 14.854354 7.027456 43 H 6.715153 6.067686 7.428274 14.636046 6.970016 44 H 3.253487 3.987826 4.073523 10.907056 4.125937 45 H 2.493581 4.192355 2.731748 9.149955 3.735661 46 H 5.545349 6.777773 2.969552 9.597040 6.505723 47 H 6.583911 7.818525 3.478089 10.542577 7.646851 48 H 6.031358 6.808147 4.165809 11.286733 6.877443 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304519 1.554906 0.000000 14 C 4.747972 2.550052 1.563625 0.000000 15 C 5.799759 3.915490 2.550970 1.532847 0.000000 16 C 5.398736 2.952745 2.506777 1.501489 2.481849 17 C 7.141627 4.730478 4.785800 3.914220 4.695509 18 C 6.566777 4.325529 4.233942 3.664351 4.352307 19 C 10.168171 8.881887 8.869406 8.898385 9.239748 20 C 7.240386 5.290628 5.234933 4.919600 5.472080 21 C 8.214166 6.311608 6.468819 6.131882 6.771921 22 C 9.070768 7.388706 7.531650 7.326850 7.879907 23 C 9.062025 7.593124 7.570554 7.521996 7.913441 24 C 8.184683 6.767042 6.547791 6.575121 6.839274 25 C 7.230961 5.576237 5.297607 5.214801 5.531596 26 C 3.193884 2.500457 1.520115 2.535433 3.005736 27 C 3.505222 3.549003 2.527359 3.634968 3.696360 28 C 4.156272 4.682100 3.803579 4.789683 4.712233 29 C 4.521234 5.038498 4.344063 5.138019 5.153386 30 C 4.278144 4.361759 3.843317 4.427352 4.680940 31 C 3.628881 3.091635 2.556941 3.118297 3.634081 32 H 3.125423 4.440464 5.149240 6.560743 7.512457 33 H 1.080964 2.858890 3.495455 4.821547 5.815215 34 H 4.214392 2.624508 1.921544 2.517782 3.106536 35 H 4.912313 2.756877 2.171565 1.093884 2.160379 36 H 8.065667 5.686060 5.845260 4.953062 5.700515 37 H 8.463654 6.450753 6.754078 6.297731 7.059298 38 H 9.904838 8.243338 8.491580 8.262071 8.867539 39 H 8.432147 7.239382 6.898438 7.053105 7.174367 40 H 6.692724 5.108559 4.589649 4.584202 4.740978 41 H 3.752535 3.784668 2.716767 3.877909 3.845858 42 H 5.346564 6.082814 5.428270 6.192978 6.127189 43 H 4.971398 5.045143 4.692806 5.099404 5.394149 44 H 2.759302 1.091472 2.191801 2.837905 4.246123 45 H 3.315808 1.091662 2.183788 2.738422 4.175334 46 H 5.931436 4.199319 2.760638 2.162450 1.092022 47 H 6.775714 4.719231 3.508391 2.175933 1.093366 48 H 5.771091 4.235980 2.811638 2.171071 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696830 0.000000 20 C 3.589507 2.535920 1.466913 4.230058 0.000000 21 C 4.716834 3.035191 2.501108 3.718732 1.401990 22 C 5.971348 4.412312 3.772098 2.452292 2.423571 23 C 6.315939 5.208453 4.266768 1.430083 2.799980 24 C 5.529577 4.940510 3.758800 2.454026 2.423172 25 C 4.145799 3.758318 2.480800 3.721033 1.401735 26 C 3.851059 6.218791 5.724700 10.231706 6.719550 27 C 4.874143 7.224934 6.535432 10.465370 7.335689 28 C 6.135541 8.525109 7.894896 11.801494 8.721240 29 C 6.577765 8.975230 8.533338 12.848337 9.512095 30 C 5.862269 8.192178 7.935027 12.667362 9.052101 31 C 4.509426 6.819359 6.573068 11.425796 7.716601 32 H 6.665940 7.782178 6.864784 8.550787 6.898079 33 H 5.689773 7.585141 7.137694 11.103408 7.959960 34 H 2.467145 4.186718 3.162288 7.043098 3.747507 35 H 2.120444 4.265975 4.329848 9.786931 5.693142 36 H 3.493606 1.080797 2.212836 6.609911 2.938617 37 H 4.823094 2.750182 2.726420 4.587035 2.160781 38 H 6.864263 5.083169 4.650566 2.668669 3.409651 39 H 6.173613 5.880665 4.631054 2.672179 3.408917 40 H 3.759027 4.020632 2.676386 4.598845 2.149727 41 H 4.895929 7.126885 6.261125 9.699868 6.873217 42 H 7.646575 10.047237 9.614119 13.865772 10.585775 43 H 6.504002 8.748099 8.633404 13.560298 9.826061 44 H 3.391650 5.112461 4.976456 9.815011 6.079758 45 H 2.538717 3.853208 3.471826 8.057098 4.408187 46 H 2.756637 4.808618 4.181852 8.534963 5.065016 47 H 2.706445 4.536216 4.425363 9.435337 5.600376 48 H 3.435116 5.728701 5.403583 10.204559 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415495 2.790307 2.412757 1.386606 0.000000 26 C 7.977726 9.013780 8.973982 7.876647 6.673356 27 C 8.649388 9.548719 9.308937 8.101311 7.027925 28 C 10.035794 10.934074 10.670791 9.443600 8.396092 29 C 10.790298 11.789633 11.654231 10.481771 9.351263 30 C 10.267184 11.368823 11.396599 10.316564 9.094487 31 C 8.909082 10.036495 10.125024 9.094799 7.838768 32 H 7.637342 8.050323 7.774289 7.037844 6.570288 33 H 8.969183 9.909028 9.949154 9.046393 8.012593 34 H 5.062120 5.946269 5.793344 4.685995 3.506285 35 H 6.794989 8.062293 8.387262 7.527016 6.153219 36 H 2.940857 4.260743 5.276838 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085307 2.155650 3.407179 3.875541 39 H 3.874260 3.407505 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203446 8.986653 8.614929 7.356395 6.386331 42 H 11.869500 12.856709 12.692648 11.500946 10.393456 43 H 10.994641 12.149119 12.260671 11.226597 9.971193 44 H 7.023161 8.176468 8.499255 7.738062 6.511356 45 H 5.323887 6.427825 6.746722 6.049122 4.863913 46 H 6.429775 7.408213 7.271823 6.102354 4.875151 47 H 6.816337 7.963480 8.094864 7.108438 5.797713 48 H 7.826362 8.919511 8.902286 7.776708 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386205 32 H 5.571811 5.487132 6.306128 7.116239 7.182370 33 H 2.989785 3.377414 3.751581 3.807802 3.456952 34 H 3.193773 3.607919 4.995377 5.875813 5.633248 35 H 2.757402 4.045369 5.007741 5.056975 4.096258 36 H 7.272941 8.300262 9.595782 10.015759 9.188127 37 H 8.272618 9.085476 10.457585 11.096828 10.449004 38 H 9.988002 10.565828 11.951534 12.777780 12.312763 39 H 8.109167 8.148834 9.437186 10.568864 10.545632 40 H 5.865033 6.108153 7.455251 8.457945 8.289931 41 H 2.145090 1.082991 2.151099 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710928 3.937416 4.861374 4.910295 3.989776 45 H 3.451609 4.469100 5.685106 6.099223 5.399138 46 H 3.329074 3.690538 4.798788 5.504692 5.269171 47 H 4.014895 4.757380 5.694854 6.019736 5.451094 48 H 2.667904 3.212604 3.980618 4.301494 3.905564 31 32 33 34 35 31 C 0.000000 32 H 6.463293 0.000000 33 H 3.023096 4.157387 0.000000 34 H 4.431250 4.799202 4.800003 0.000000 35 H 2.815203 7.094628 4.787543 3.516005 0.000000 36 H 7.817542 8.578193 8.520048 5.223917 5.213514 37 H 9.068589 8.101733 9.159201 5.588504 6.807674 38 H 10.966568 8.792795 10.751117 6.967032 8.935995 39 H 9.400896 7.095900 9.311230 4.981601 8.066602 40 H 7.091128 6.243810 7.425373 2.739059 5.604185 41 H 3.370405 5.085721 3.914728 3.164291 4.529159 42 H 3.392303 7.889472 4.569964 6.930131 6.067628 43 H 2.136292 7.998928 4.033325 6.554386 4.565214 44 H 2.767002 5.160434 2.733245 3.624049 2.602075 45 H 4.082613 4.580858 3.813143 2.537047 3.036782 46 H 4.264379 7.233990 6.100523 2.668735 3.062569 47 H 4.444746 8.478934 6.765419 3.927173 2.525943 48 H 3.092307 7.761398 5.618401 3.761706 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330160 0.000000 38 H 4.730961 2.467678 0.000000 39 H 6.296690 4.959805 4.299662 0.000000 40 H 4.747267 4.296781 4.960288 2.483225 0.000000 41 H 8.202108 8.751314 10.024752 7.301884 5.424883 42 H 11.084180 12.181403 13.848965 11.546644 9.480938 43 H 9.694822 11.092295 13.061769 11.508261 9.207591 44 H 6.002027 7.021957 8.978021 8.264043 6.083229 45 H 4.754695 5.406613 7.239368 6.639398 4.575158 46 H 5.824360 6.875284 8.441193 6.322161 3.977031 47 H 5.435212 7.019104 8.906692 7.513737 5.112042 48 H 6.733165 8.117070 9.917764 8.033320 5.644227 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528130 0.000000 44 H 4.423490 5.905091 4.471736 0.000000 45 H 4.544799 7.154037 6.047057 1.775758 0.000000 46 H 3.528886 6.471416 6.104467 4.764004 4.385183 47 H 4.924780 6.946320 6.032728 4.946491 4.832022 48 H 3.566290 5.209145 4.607151 4.432583 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343058 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2698081381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2154464936 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000561 0.000105 -0.000087 Rot= 1.000000 -0.000003 -0.000006 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(RAPFD) = -1794.24254069 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 -0.000001022 -0.000000626 2 9 -0.000000030 -0.000000668 -0.000000214 3 9 0.000001264 0.000001043 0.000000551 4 8 0.000000086 0.000000354 0.000000744 5 7 -0.000001197 0.000000331 -0.000000057 6 7 -0.000000617 0.000000357 0.000000307 7 7 -0.000000901 0.000000797 0.000000594 8 7 -0.000000161 0.000000035 -0.000000183 9 7 -0.000000258 0.000000636 0.000000598 10 6 -0.000001250 0.000000634 0.000001501 11 6 -0.000000852 0.000000505 0.000000960 12 6 -0.000000248 0.000000300 0.000000394 13 6 0.000000344 -0.000000913 -0.000000493 14 6 -0.000000284 0.000000071 -0.000000566 15 6 0.000000945 -0.000000243 -0.000000780 16 6 0.000000669 -0.000000937 -0.000000484 17 6 -0.000000263 -0.000000856 -0.000000812 18 6 -0.000000103 -0.000000947 -0.000000225 19 6 0.000000153 -0.000000057 0.000000849 20 6 -0.000000275 -0.000000351 -0.000000493 21 6 -0.000000535 -0.000000417 -0.000000495 22 6 -0.000001125 -0.000000004 0.000000064 23 6 -0.000000291 0.000000227 0.000000029 24 6 0.000000041 0.000000381 -0.000000280 25 6 -0.000000175 0.000000256 0.000000074 26 6 0.000000052 0.000000348 0.000000303 27 6 0.000000780 0.000000535 0.000000416 28 6 0.000000531 0.000000746 0.000000253 29 6 0.000000736 0.000000473 0.000000082 30 6 0.000000337 0.000000170 -0.000000001 31 6 0.000000485 -0.000000007 -0.000000470 32 1 -0.000000874 0.000001095 0.000001262 33 1 -0.000000825 0.000000355 0.000000224 34 1 0.000000378 0.000000259 -0.000000476 35 1 0.000000808 -0.000001162 -0.000000519 36 1 -0.000000394 -0.000001228 -0.000000948 37 1 -0.000000719 -0.000000805 -0.000000396 38 1 -0.000000778 -0.000000441 0.000000085 39 1 0.000000452 0.000000550 0.000000418 40 1 0.000000425 0.000000213 0.000000088 41 1 0.000000639 0.000000696 0.000000301 42 1 0.000000844 0.000000506 0.000000304 43 1 0.000000411 -0.000000308 -0.000000166 44 1 -0.000000721 -0.000000271 -0.000000098 45 1 -0.000000624 -0.000000209 -0.000000109 46 1 0.000001051 -0.000000084 -0.000000366 47 1 0.000001190 -0.000000612 -0.000000837 48 1 0.000001139 -0.000000328 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000825 RMS 0.000000161 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 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 DE= -2.78D-08 DEPred=-2.78D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00250 0.00298 0.00343 0.00406 Eigenvalues --- 0.00664 0.00864 0.00999 0.01358 0.01636 Eigenvalues --- 0.01791 0.01939 0.01998 0.02073 0.02106 Eigenvalues --- 0.02136 0.02155 0.02166 0.02182 0.02187 Eigenvalues --- 0.02198 0.02215 0.02238 0.02263 0.02281 Eigenvalues --- 0.02303 0.02342 0.02361 0.02383 0.02426 Eigenvalues --- 0.02503 0.02905 0.03214 0.03675 0.03885 Eigenvalues --- 0.04582 0.04781 0.05105 0.05451 0.05577 Eigenvalues --- 0.05662 0.05720 0.05976 0.07045 0.07067 Eigenvalues --- 0.07608 0.07887 0.08578 0.09130 0.12322 Eigenvalues --- 0.13828 0.14680 0.15484 0.15690 0.15739 Eigenvalues --- 0.15897 0.15942 0.15995 0.16007 0.16013 Eigenvalues --- 0.16018 0.16098 0.16192 0.17354 0.17962 Eigenvalues --- 0.18282 0.19822 0.19880 0.21492 0.22050 Eigenvalues --- 0.22270 0.22496 0.22728 0.22904 0.23455 Eigenvalues --- 0.23876 0.24104 0.24311 0.24553 0.24940 Eigenvalues --- 0.25056 0.25207 0.25622 0.25809 0.26578 Eigenvalues --- 0.28316 0.29426 0.29610 0.29647 0.30589 Eigenvalues --- 0.32895 0.34453 0.34894 0.36054 0.36817 Eigenvalues --- 0.38722 0.39099 0.40608 0.40823 0.41577 Eigenvalues --- 0.43427 0.44283 0.45002 0.45830 0.46202 Eigenvalues --- 0.46965 0.47085 0.47367 0.47722 0.48089 Eigenvalues --- 0.48404 0.48796 0.49660 0.49778 0.50172 Eigenvalues --- 0.50294 0.51329 0.51668 0.52028 0.53977 Eigenvalues --- 0.54668 0.57229 0.58731 0.59314 0.59999 Eigenvalues --- 0.62032 0.62256 0.62675 0.63926 0.64934 Eigenvalues --- 0.65874 0.66756 0.68214 0.71963 0.77834 Eigenvalues --- 0.82177 0.92590 1.41455 Eigenvalue 1 is 5.67D-07 Eigenvector: D65 D66 D67 D63 D68 1 -0.30974 -0.30017 -0.29497 -0.28730 -0.28540 D64 D13 D16 D15 D14 1 -0.27773 0.25310 0.24637 0.23820 0.21586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.08560967D-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: 1.00388 -0.00388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 -0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 -0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 -0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 -0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 -0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 -0.00000 0.00000 0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 -0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 -0.00000 0.00000 2.64792 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 -0.00000 -0.00000 1.56260 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 -0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 0.00000 -0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94111 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 -0.00000 0.00000 0.00000 1.85838 A18 1.93055 0.00000 -0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 -0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 -0.00000 0.00000 0.00000 1.93037 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91550 0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 -0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 -0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 -0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 -0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 -0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 -0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.14469 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 -0.00000 0.00000 0.00000 3.14224 D1 -0.00078 -0.00000 -0.00000 0.00000 0.00000 -0.00078 D2 -3.14072 0.00000 -0.00000 0.00001 0.00001 -3.14071 D3 0.00840 0.00000 0.00000 -0.00000 -0.00000 0.00839 D4 -3.10463 -0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 0.00000 0.00000 0.00001 0.00001 1.18929 D6 -0.92880 0.00000 0.00000 0.00000 0.00001 -0.92879 D7 -3.03232 -0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 0.00000 0.00000 -0.00001 -0.00001 3.04806 D10 -0.01516 0.00000 -0.00000 -0.00000 -0.00000 -0.01516 D11 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 -0.00000 0.00001 0.00001 -3.03821 D13 0.10634 -0.00000 -0.00000 0.00001 0.00001 0.10635 D14 -1.58724 0.00000 -0.00000 0.00001 0.00001 -1.58723 D15 2.55583 0.00000 -0.00000 0.00001 0.00001 2.55584 D16 0.50357 0.00000 -0.00000 0.00001 0.00001 0.50358 D17 1.42501 0.00000 -0.00000 -0.00001 -0.00001 1.42500 D18 -0.71510 0.00000 -0.00000 -0.00000 -0.00001 -0.71510 D19 -2.76737 -0.00000 -0.00000 -0.00001 -0.00001 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00001 -0.00000 3.13277 D28 0.01401 -0.00000 -0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 -0.00000 -0.00000 0.88130 D31 3.00776 0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16145 0.00000 -0.00000 -0.00000 -0.00000 -1.16145 D33 3.01113 -0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14560 0.00000 0.00000 -0.00000 -0.00000 -1.14560 D35 0.96838 0.00000 -0.00000 -0.00000 -0.00000 0.96838 D36 -1.17290 0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06753 0.00000 -0.00000 -0.00000 -0.00000 3.06753 D39 -1.02054 -0.00000 0.00000 0.00001 0.00001 -1.02053 D40 1.09888 0.00000 0.00000 0.00001 0.00001 1.09888 D41 -3.11901 0.00000 0.00000 0.00001 0.00001 -3.11900 D42 3.14063 -0.00000 0.00000 0.00001 0.00001 3.14064 D43 -1.02314 0.00000 0.00000 0.00001 0.00001 -1.02313 D44 1.04216 -0.00000 0.00000 0.00001 0.00001 1.04217 D45 1.04567 0.00000 0.00000 0.00001 0.00001 1.04568 D46 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D47 -1.05280 0.00000 0.00000 0.00001 0.00001 -1.05279 D48 -0.04909 0.00000 -0.00000 0.00000 -0.00000 -0.04909 D49 3.13921 0.00000 -0.00000 0.00000 0.00000 3.13921 D50 2.02708 0.00000 -0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15167 -0.00000 -0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 -0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00001 0.00001 0.99809 D55 3.09733 0.00000 0.00000 0.00001 0.00001 3.09734 D56 -1.08690 0.00000 0.00000 0.00001 0.00001 -1.08689 D57 -1.12104 -0.00000 0.00000 0.00001 0.00001 -1.12103 D58 0.97821 -0.00000 0.00000 0.00001 0.00001 0.97821 D59 3.07716 -0.00000 0.00000 0.00001 0.00001 3.07717 D60 3.08377 -0.00000 0.00000 0.00001 0.00001 3.08378 D61 -1.10017 -0.00000 0.00000 0.00001 0.00001 -1.10017 D62 0.99878 0.00000 0.00000 0.00001 0.00001 0.99879 D63 2.33917 -0.00000 0.00000 -0.00002 -0.00002 2.33915 D64 -0.80060 0.00000 -0.00000 -0.00001 -0.00001 -0.80061 D65 -1.81221 -0.00000 -0.00000 -0.00002 -0.00002 -1.81223 D66 1.33120 0.00000 -0.00000 -0.00001 -0.00001 1.33119 D67 0.27660 -0.00000 -0.00000 -0.00002 -0.00002 0.27658 D68 -2.86317 0.00000 -0.00000 -0.00001 -0.00001 -2.86318 D69 -0.01428 0.00000 -0.00000 0.00000 0.00000 -0.01428 D70 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 -0.00000 0.00001 0.00001 2.84879 D74 -0.29227 -0.00000 -0.00000 0.00001 0.00001 -0.29226 D75 -0.30746 -0.00000 -0.00000 0.00001 0.00001 -0.30745 D76 2.83468 0.00000 -0.00000 0.00001 0.00001 2.83469 D77 3.12862 0.00000 -0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 -0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 -0.00000 0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 0.00000 0.00000 -0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12743 D93 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D94 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09798 0.00000 0.00000 0.00000 0.00000 -3.09798 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 -0.00000 -0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 -0.00000 -0.00000 -0.00000 -0.00000 -0.03498 D106 3.09509 -0.00000 -0.00000 -0.00000 -0.00000 3.09509 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 0.00000 -0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 -0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 -0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 -0.00000 0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 -0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.753614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998054 7.959877 6.679554 2 9 0 -2.064872 10.775457 2.823046 3 9 0 2.419957 9.554922 0.018267 4 8 0 1.044853 8.400307 4.454242 5 7 0 1.092555 11.115119 5.123308 6 7 0 2.056453 10.808947 6.015568 7 7 0 2.800396 12.353824 4.535348 8 7 0 -0.522654 7.364124 6.467372 9 7 0 3.819499 4.317026 11.938799 10 6 0 3.054237 11.580011 5.621922 11 6 0 1.557301 12.026497 4.245358 12 6 0 -0.153852 10.397636 5.125033 13 6 0 -0.095302 9.165690 4.178132 14 6 0 -1.388808 8.304640 4.352358 15 6 0 -1.360939 7.081315 3.429148 16 6 0 -1.512524 7.859444 5.780980 17 6 0 -2.201508 7.289074 8.044141 18 6 0 -0.883914 7.042027 7.755056 19 6 0 3.024893 4.784665 11.230602 20 6 0 0.118504 6.472687 8.662163 21 6 0 -0.083094 6.450244 10.049402 22 6 0 0.864721 5.895762 10.894654 23 6 0 2.044317 5.357267 10.361270 24 6 0 2.261037 5.385459 8.977202 25 6 0 1.304642 5.938976 8.139583 26 6 0 0.032414 9.655125 2.744643 27 6 0 1.175282 9.360382 2.002067 28 6 0 1.310890 9.852731 0.711460 29 6 0 0.338011 10.644856 0.116705 30 6 0 -0.807304 10.946591 0.847588 31 6 0 -0.939701 10.451099 2.135423 32 1 0 4.000601 11.588772 6.144557 33 1 0 0.960605 12.413027 3.431090 34 1 0 0.909675 8.007576 5.336203 35 1 0 -2.252718 8.928877 4.106254 36 1 0 -2.738883 7.090534 8.960619 37 1 0 -0.979775 6.890239 10.475560 38 1 0 0.707537 5.883413 11.968448 39 1 0 3.177440 4.971021 8.569298 40 1 0 1.464462 5.958283 7.066823 41 1 0 1.957824 8.757782 2.446333 42 1 0 0.481257 11.014226 -0.893023 43 1 0 -1.600148 11.560964 0.433733 44 1 0 -0.963101 11.069061 4.832429 45 1 0 -0.321230 10.070226 6.152901 46 1 0 -0.468323 6.485589 3.631281 47 1 0 -2.245118 6.457312 3.585027 48 1 0 -1.336903 7.394328 2.382032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865282 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635849 4.239401 4.785594 0.000000 5 N 5.395418 3.921214 5.500695 2.796450 0.000000 6 N 5.840045 5.213314 6.137779 3.043456 1.348692 7 N 7.584617 5.393890 5.327533 4.326524 2.190161 8 N 2.554907 5.224628 7.419535 2.753806 4.299462 9 N 9.349281 12.626722 13.095547 8.966072 10.005059 10 C 7.131211 5.889506 5.992014 3.938479 2.076761 11 C 6.573732 4.087567 4.972037 3.668172 1.348107 12 C 4.055698 3.015607 5.780459 2.424083 1.438165 13 C 4.017097 2.882154 4.876731 1.400715 2.470756 14 C 2.850329 2.983420 5.903747 2.437671 3.827574 15 C 3.743950 3.809142 5.661096 2.928890 5.016114 16 C 1.739058 4.190178 7.179687 2.931373 4.221184 17 C 1.716555 6.279599 9.534498 4.965992 5.832730 18 C 2.543372 6.297450 8.779983 4.057147 5.236660 19 C 8.189621 11.510095 12.199908 7.931739 9.005977 20 C 3.981884 7.574710 9.461173 4.720216 5.918145 21 C 4.704450 8.651885 10.794811 6.031652 6.885463 22 C 6.078541 9.876476 11.580328 6.912605 7.784731 23 C 6.764179 10.152194 11.168667 6.719525 7.841873 24 C 6.290059 9.254144 9.882924 5.570061 7.003346 25 C 4.972818 7.937930 8.959619 4.439300 5.994611 26 C 5.247964 2.379054 3.625400 2.349964 2.985554 27 C 6.423164 3.629744 2.350005 2.636649 3.581633 28 C 7.600529 4.087295 1.341356 4.023522 4.594094 29 C 7.836417 3.621489 2.352051 4.934760 5.084935 30 C 6.908812 2.348020 3.611056 4.787693 4.681843 31 C 5.576032 1.357955 4.070968 3.677108 3.674023 32 H 7.901662 6.963036 6.645781 4.664752 3.118337 33 H 6.786313 3.493546 4.684637 4.141963 2.136721 34 H 4.132459 4.777557 5.740703 0.974868 3.120192 35 H 2.848922 2.256494 6.239989 3.357746 4.123701 36 H 2.454829 7.190462 10.613788 6.028234 6.752937 37 H 4.430263 8.650625 11.314313 6.529602 7.126764 38 H 6.783473 10.735768 12.618208 7.931698 8.624090 39 H 7.116257 9.705293 9.731704 5.765554 7.346532 40 H 4.906160 7.326049 7.970629 3.600713 5.523452 41 H 6.566394 4.516082 2.597018 2.234502 3.670412 42 H 8.875729 4.510981 2.592022 5.978583 6.048149 43 H 7.343858 2.557695 4.511990 5.757627 5.426006 44 H 4.149690 2.310350 6.075677 3.361124 2.076646 45 H 3.449104 3.824339 6.738945 2.745953 2.037315 46 H 4.226705 4.648137 5.551291 2.575483 5.108330 47 H 3.521464 4.388562 6.639268 3.918504 5.933088 48 H 4.641979 3.486612 4.936552 3.313428 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326977 6.298609 0.000000 9 N 8.963149 10.974506 7.620736 0.000000 10 C 1.321011 1.357890 5.593088 9.656061 0.000000 11 C 2.205725 1.317772 5.567879 11.123961 2.082089 12 C 2.418198 3.591933 3.337676 9.959355 3.454960 13 C 3.272081 4.321674 2.944297 9.953048 4.222922 14 C 4.572488 5.829134 2.471452 10.029039 5.663965 15 C 5.680087 6.807330 3.164413 10.338879 6.673853 16 C 4.635968 6.352348 1.302428 8.882450 5.892641 17 C 5.885138 7.936143 2.304427 7.762343 7.204314 18 C 5.085398 7.221901 1.375640 6.859405 6.375939 19 C 8.026608 10.107868 6.475111 1.162596 8.811066 20 C 5.437211 7.668827 2.454150 5.392642 6.629204 21 C 6.312509 8.577386 3.722812 4.832254 7.467257 22 C 7.026030 9.267911 4.866387 3.509040 8.056449 23 C 6.971807 9.135910 5.077328 2.592676 7.886946 24 C 6.182827 8.281249 4.238312 3.513035 7.089396 25 C 5.365937 7.508533 2.857682 4.836245 6.420357 26 C 4.015843 4.260438 4.406302 11.285824 4.595143 27 C 4.356948 4.244904 5.177546 11.452771 4.643336 28 C 5.440936 4.805853 6.533419 12.766766 5.489571 29 C 6.146264 5.339319 7.199647 13.853668 6.209655 30 C 5.909998 5.347465 6.670613 13.724920 6.173086 31 C 4.915335 4.834080 5.335646 12.505319 5.420484 32 H 2.098684 2.148337 6.197716 9.299695 1.081124 33 H 3.233184 2.146560 6.075400 12.087168 3.142762 34 H 3.102309 4.806877 1.935236 8.104413 4.176491 35 H 5.074358 6.119506 3.319104 10.931137 6.122870 36 H 6.745011 8.829997 3.347059 7.718438 8.053728 37 H 6.668319 8.912159 4.061908 5.638753 7.862889 38 H 7.843292 10.074584 5.828183 3.484072 8.845147 39 H 6.469894 8.421443 4.882185 3.491918 7.237469 40 H 4.998453 7.006856 2.506862 5.654740 6.018218 41 H 4.117821 4.243281 4.925830 10.643921 4.387649 42 H 7.088866 6.053110 8.276865 14.854360 7.027435 43 H 6.715143 6.067673 7.428274 14.636043 6.970004 44 H 3.253489 3.987830 4.073523 10.907050 4.125940 45 H 2.493581 4.192356 2.731749 9.149949 3.735662 46 H 5.545336 6.777762 2.969543 9.597028 6.505707 47 H 6.583903 7.818515 3.478089 10.542576 7.646839 48 H 6.031341 6.808128 4.165803 11.286721 6.877422 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304517 1.554908 0.000000 14 C 4.747971 2.550054 1.563624 0.000000 15 C 5.799754 3.915491 2.550968 1.532846 0.000000 16 C 5.398730 2.952740 2.506774 1.501489 2.481850 17 C 7.141608 4.730459 4.785793 3.914220 4.695518 18 C 6.566768 4.325520 4.233939 3.664350 4.352307 19 C 10.168165 8.881883 8.869404 8.898383 9.239741 20 C 7.240380 5.290623 5.234931 4.919600 5.472077 21 C 8.214159 6.311602 6.468817 6.131882 6.771920 22 C 9.070761 7.388700 7.531649 7.326849 7.879904 23 C 9.062019 7.593119 7.570552 7.521993 7.913434 24 C 8.184679 6.767038 6.547789 6.575117 6.839265 25 C 7.230957 5.576233 5.297605 5.214798 5.531588 26 C 3.193875 2.500455 1.520115 2.535434 3.005741 27 C 3.505205 3.549001 2.527360 3.634971 3.696367 28 C 4.156250 4.682095 3.803580 4.789686 4.712244 29 C 4.521215 5.038491 4.344063 5.138022 5.153400 30 C 4.278130 4.361753 3.843317 4.427354 4.680954 31 C 3.628873 3.091631 2.556941 3.118298 3.634090 32 H 3.125424 4.440463 5.149230 6.560733 7.512438 33 H 1.080964 2.858891 3.495455 4.821547 5.815215 34 H 4.214391 2.624514 1.921545 2.517781 3.106527 35 H 4.912315 2.756882 2.171564 1.093883 2.160377 36 H 8.065643 5.686038 5.845252 4.953063 5.700526 37 H 8.463646 6.450746 6.754078 6.297733 7.059300 38 H 9.904831 8.243332 8.491579 8.262072 8.867537 39 H 8.432144 7.239380 6.898436 7.053100 7.174355 40 H 6.692720 5.108556 4.589647 4.584197 4.740968 41 H 3.752520 3.784670 2.716770 3.877913 3.845862 42 H 5.346543 6.082807 5.428270 6.192981 6.127204 43 H 4.971387 5.045135 4.692805 5.099405 5.394162 44 H 2.759305 1.091473 2.191803 2.837907 4.246126 45 H 3.315809 1.091662 2.183791 2.738425 4.175335 46 H 5.931434 4.199321 2.760640 2.162450 1.092022 47 H 6.775710 4.719233 3.508389 2.175932 1.093366 48 H 5.771082 4.235979 2.811631 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729217 6.613688 5.696830 0.000000 20 C 3.589507 2.535921 1.466913 4.230059 0.000000 21 C 4.716835 3.035191 2.501108 3.718732 1.401990 22 C 5.971348 4.412312 3.772098 2.452293 2.423571 23 C 6.315937 5.208455 4.266768 1.430084 2.799980 24 C 5.529574 4.940512 3.758800 2.454026 2.423172 25 C 4.145796 3.758319 2.480799 3.721034 1.401735 26 C 3.851058 6.218785 5.724699 10.231706 6.719551 27 C 4.874146 7.224935 6.535438 10.465377 7.335696 28 C 6.135544 8.525109 7.894902 11.801503 8.721248 29 C 6.577767 8.975225 8.533340 12.848342 9.512099 30 C 5.862267 8.192168 7.935024 12.667362 9.052101 31 C 4.509422 6.819348 6.573063 11.425793 7.716598 32 H 6.665929 7.782157 6.864771 8.550773 6.898067 33 H 5.689769 7.585123 7.137687 11.103404 7.959955 34 H 2.467148 4.186721 3.162293 7.043099 3.747511 35 H 2.120444 4.265973 4.329848 9.786930 5.693142 36 H 3.493606 1.080797 2.212836 6.609914 2.938617 37 H 4.823096 2.750181 2.726421 4.587036 2.160781 38 H 6.864264 5.083169 4.650567 2.668670 3.409652 39 H 6.173610 5.880667 4.631053 2.672179 3.408917 40 H 3.759022 4.020633 2.676385 4.598846 2.149727 41 H 4.895936 7.126892 6.261136 9.699880 6.873230 42 H 7.646576 10.047233 9.614121 13.865778 10.585780 43 H 6.503997 8.748084 8.633397 13.560295 9.826056 44 H 3.391645 5.112440 4.976447 9.815006 6.079752 45 H 2.538713 3.853185 3.471816 8.057093 4.408179 46 H 2.756636 4.808623 4.181849 8.534951 5.065008 47 H 2.706451 4.536235 4.425371 9.435337 5.600380 48 H 3.435117 5.728708 5.403582 10.204548 6.512118 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415495 2.790307 2.412757 1.386606 0.000000 26 C 7.977725 9.013780 8.973982 7.876649 6.673358 27 C 8.649393 9.548725 9.308944 8.101320 7.027934 28 C 10.035799 10.934080 10.670800 9.443611 8.396103 29 C 10.790299 11.789635 11.654236 10.481779 9.351271 30 C 10.267181 11.368821 11.396598 10.316566 9.094489 31 C 8.909078 10.036491 10.125021 9.094798 7.838767 32 H 7.637332 8.050312 7.774276 7.037829 6.570275 33 H 8.969177 9.909022 9.949150 9.046391 8.012590 34 H 5.062125 5.946272 5.793345 4.685994 3.506286 35 H 6.794990 8.062294 8.387261 7.527013 6.153216 36 H 2.940856 4.260743 5.276840 5.282684 4.283723 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395988 3.875034 3.398652 2.147605 1.084772 41 H 8.203458 8.986665 8.614941 7.356408 6.386345 42 H 11.869502 12.856712 12.692654 11.500955 10.393464 43 H 10.994634 12.149113 12.260668 11.226596 9.971192 44 H 7.023153 8.176462 8.499250 7.738058 6.511352 45 H 5.323880 6.427819 6.746716 6.049117 4.863908 46 H 6.429768 7.408204 7.271810 6.102340 4.875139 47 H 6.816343 7.963484 8.094864 7.108435 5.797711 48 H 7.826359 8.919506 8.902276 7.776695 6.499631 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430121 1.388412 0.000000 30 C 2.443733 2.789181 2.387845 1.391754 0.000000 31 C 1.396327 2.383401 2.729629 2.396938 1.386204 32 H 5.571797 5.487109 6.306103 7.116217 7.182356 33 H 2.989778 3.377400 3.751560 3.807782 3.456938 34 H 3.193774 3.607921 4.995380 5.875816 5.633250 35 H 2.757399 4.045366 5.007738 5.056972 4.096254 36 H 7.272934 8.300262 9.595781 10.015752 9.188115 37 H 8.272617 9.085481 10.457588 11.096828 10.448999 38 H 9.988002 10.565834 11.951540 12.777782 12.312760 39 H 8.109169 8.148843 9.437199 10.568874 10.545636 40 H 5.865036 6.108163 7.455263 8.457955 8.289935 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167077 1.085049 44 H 2.710925 3.937412 4.861366 4.910285 3.989766 45 H 3.451608 4.469100 5.685104 6.099218 5.399133 46 H 3.329087 3.690557 4.798813 5.504718 5.269194 47 H 4.014897 4.757385 5.694862 6.019745 5.451102 48 H 2.667904 3.212602 3.980623 4.301508 3.905581 31 32 33 34 35 31 C 0.000000 32 H 6.463283 0.000000 33 H 3.023090 4.157388 0.000000 34 H 4.431252 4.799190 4.800005 0.000000 35 H 2.815200 7.094626 4.787546 3.516007 0.000000 36 H 7.817528 8.578169 8.520025 5.223919 5.213513 37 H 9.068583 8.101724 9.159193 5.588511 6.807678 38 H 10.966564 8.792786 10.751111 6.967036 8.935998 39 H 9.400896 7.095885 9.311229 4.981598 8.066598 40 H 7.091128 6.243795 7.425372 2.739057 5.604179 41 H 3.370406 5.085696 3.914716 3.164296 4.529158 42 H 3.392303 7.889450 4.569942 6.930133 6.067625 43 H 2.136291 7.998916 4.033313 6.554387 4.565210 44 H 2.766995 5.160438 2.733248 3.624055 2.602081 45 H 4.082609 4.580859 3.813145 2.537056 3.036789 46 H 4.264395 7.233969 6.100527 2.668723 3.062568 47 H 4.444749 8.478919 6.765419 3.927169 2.525939 48 H 3.092318 7.761372 5.618398 3.761690 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330155 0.000000 38 H 4.730961 2.467679 0.000000 39 H 6.296693 4.959806 4.299663 0.000000 40 H 4.747269 4.296781 4.960289 2.483226 0.000000 41 H 8.202115 8.751324 10.024763 7.301898 5.424899 42 H 11.084174 12.181402 13.848967 11.546655 9.480949 43 H 9.694805 11.092286 13.061762 11.508262 9.207592 44 H 6.002002 7.021948 8.978015 8.264040 6.083225 45 H 4.754670 5.406605 7.239361 6.639395 4.575153 46 H 5.824367 6.875280 8.441186 6.322145 3.977016 47 H 5.435233 7.019114 8.906698 7.513731 5.112036 48 H 6.733175 8.117071 9.917760 8.033304 5.644213 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528132 0.000000 44 H 4.423490 5.905080 4.471724 0.000000 45 H 4.544804 7.154031 6.047049 1.775758 0.000000 46 H 3.528902 6.471444 6.104488 4.764008 4.385183 47 H 4.924784 6.946331 6.032736 4.946493 4.832025 48 H 3.566281 5.209160 4.607170 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740529 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2712305095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2168687610 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000006 0.000004 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000964 -0.000000647 2 9 0.000000035 -0.000000553 -0.000000526 3 9 0.000000999 0.000001086 0.000000668 4 8 0.000000542 0.000000315 -0.000000103 5 7 -0.000000499 0.000000060 0.000000037 6 7 -0.000000867 0.000000590 0.000000583 7 7 -0.000000688 0.000000781 0.000000979 8 7 -0.000000090 -0.000000009 -0.000000357 9 7 -0.000000379 0.000000565 0.000000476 10 6 -0.000000968 0.000000900 0.000000993 11 6 -0.000001206 0.000000512 0.000001005 12 6 -0.000000672 -0.000000258 0.000000022 13 6 0.000000203 0.000000390 0.000000101 14 6 0.000000136 -0.000000315 -0.000000284 15 6 0.000001108 -0.000000688 -0.000000575 16 6 0.000000400 -0.000001014 -0.000000577 17 6 -0.000000185 -0.000001165 -0.000000879 18 6 -0.000000062 -0.000000738 -0.000000081 19 6 -0.000000130 0.000000268 0.000000655 20 6 -0.000000341 -0.000000231 -0.000000363 21 6 -0.000000559 -0.000000511 -0.000000379 22 6 -0.000000767 -0.000000149 -0.000000067 23 6 -0.000000190 0.000000105 0.000000191 24 6 -0.000000076 0.000000366 -0.000000047 25 6 0.000000265 0.000000080 0.000000039 26 6 0.000000387 -0.000000078 -0.000000013 27 6 0.000000530 0.000000605 0.000000355 28 6 0.000001021 0.000000580 0.000000235 29 6 0.000000573 0.000000439 0.000000140 30 6 0.000000401 0.000000027 0.000000009 31 6 0.000000173 0.000000003 -0.000000024 32 1 -0.000001195 0.000001045 0.000001147 33 1 -0.000000673 0.000000334 0.000000289 34 1 0.000000018 0.000000343 0.000000060 35 1 0.000000354 -0.000000706 -0.000000564 36 1 -0.000000457 -0.000001162 -0.000000984 37 1 -0.000000690 -0.000000811 -0.000000427 38 1 -0.000000796 -0.000000407 -0.000000123 39 1 0.000000324 0.000000636 0.000000447 40 1 0.000000391 0.000000172 0.000000229 41 1 0.000000617 0.000000734 0.000000423 42 1 0.000000870 0.000000569 0.000000277 43 1 0.000000389 -0.000000250 -0.000000282 44 1 -0.000000534 -0.000000391 -0.000000031 45 1 -0.000000537 -0.000000234 -0.000000223 46 1 0.000000933 0.000000045 -0.000000402 47 1 0.000001119 -0.000000611 -0.000000861 48 1 0.000001086 -0.000000306 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000089 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 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= -3.23D-11 DEPred=-1.75D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 ITU= 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00002 0.00258 0.00325 0.00415 0.00440 Eigenvalues --- 0.00490 0.00857 0.01037 0.01171 0.01398 Eigenvalues --- 0.01730 0.01807 0.01980 0.02071 0.02101 Eigenvalues --- 0.02118 0.02140 0.02158 0.02164 0.02181 Eigenvalues --- 0.02190 0.02203 0.02214 0.02238 0.02276 Eigenvalues --- 0.02294 0.02324 0.02339 0.02377 0.02418 Eigenvalues --- 0.02503 0.02851 0.03406 0.03729 0.04335 Eigenvalues --- 0.04629 0.04910 0.05154 0.05408 0.05582 Eigenvalues --- 0.05682 0.05719 0.05892 0.06888 0.07238 Eigenvalues --- 0.07536 0.08216 0.08463 0.09160 0.12413 Eigenvalues --- 0.14118 0.14526 0.15556 0.15618 0.15740 Eigenvalues --- 0.15906 0.15922 0.15986 0.16005 0.16010 Eigenvalues --- 0.16019 0.16085 0.16149 0.17076 0.17883 Eigenvalues --- 0.18305 0.19782 0.20169 0.21070 0.22056 Eigenvalues --- 0.22515 0.22793 0.22865 0.23184 0.23449 Eigenvalues --- 0.23688 0.24141 0.24252 0.24454 0.24866 Eigenvalues --- 0.24982 0.25170 0.25458 0.25808 0.26236 Eigenvalues --- 0.28081 0.28854 0.29739 0.29871 0.30796 Eigenvalues --- 0.32774 0.34605 0.35003 0.36638 0.37390 Eigenvalues --- 0.38834 0.39873 0.40937 0.41240 0.41824 Eigenvalues --- 0.43471 0.44562 0.44875 0.45819 0.46198 Eigenvalues --- 0.46885 0.47193 0.47316 0.47848 0.48382 Eigenvalues --- 0.48472 0.49380 0.49730 0.49836 0.50199 Eigenvalues --- 0.50373 0.51209 0.51619 0.52118 0.53441 Eigenvalues --- 0.54754 0.57502 0.58377 0.59269 0.60428 Eigenvalues --- 0.61968 0.62429 0.62657 0.63904 0.64957 Eigenvalues --- 0.65888 0.66852 0.68692 0.72398 0.77834 Eigenvalues --- 0.83074 0.90233 1.40234 Eigenvalue 1 is 1.99D-05 Eigenvector: D12 D73 D74 D9 D16 1 0.28600 -0.28316 -0.27859 -0.22734 0.22545 D13 D7 D75 D18 D76 1 0.18182 -0.16927 -0.16222 -0.15770 -0.15765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.34920192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00030713 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 3.28634 0.00000 0.00000 -0.00006 -0.00006 3.28628 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00003 -0.00003 2.56613 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 0.00000 0.00000 0.00000 1.84224 R7 2.54866 -0.00000 0.00000 -0.00001 -0.00001 2.54864 R8 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00004 0.00004 2.71778 R10 2.49635 -0.00000 0.00000 0.00002 0.00002 2.49636 R11 2.56604 -0.00000 0.00000 -0.00001 -0.00001 2.56603 R12 2.49023 0.00000 0.00000 -0.00001 -0.00001 2.49022 R13 2.46123 -0.00000 0.00000 0.00002 0.00002 2.46125 R14 2.59958 0.00000 0.00000 0.00001 0.00001 2.59959 R15 2.19699 -0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00002 -0.00002 2.04301 R17 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 R18 2.93835 -0.00000 0.00000 -0.00007 -0.00007 2.93828 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00004 0.00004 2.95486 R22 2.87260 -0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00005 0.00005 2.89671 R24 2.83740 0.00000 0.00000 -0.00002 -0.00002 2.83739 R25 2.06714 -0.00000 0.00000 0.00003 0.00003 2.06717 R26 2.06362 -0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06616 -0.00000 0.00000 0.00001 0.00001 2.06618 R28 2.06578 0.00000 0.00000 0.00002 0.00002 2.06580 R29 2.59151 -0.00000 0.00000 0.00002 0.00002 2.59153 R30 2.04241 -0.00000 0.00000 0.00002 0.00002 2.04243 R31 2.77206 -0.00000 0.00000 0.00001 0.00001 2.77207 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 0.00001 0.00001 2.64939 R34 2.64890 0.00000 0.00000 0.00001 0.00001 2.64891 R35 2.61866 -0.00000 0.00000 0.00002 0.00002 2.61868 R36 2.05211 -0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00001 -0.00001 2.62030 R41 2.05098 0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 0.00000 -0.00001 -0.00001 2.04991 R43 2.63509 -0.00000 0.00000 -0.00001 -0.00001 2.63508 R44 2.63868 -0.00000 0.00000 -0.00002 -0.00002 2.63865 R45 2.62289 -0.00000 0.00000 -0.00002 -0.00002 2.62287 R46 2.04656 -0.00000 0.00000 0.00001 0.00001 2.04657 R47 2.62372 0.00000 0.00000 0.00003 0.00003 2.62374 R48 2.63003 0.00000 0.00000 0.00001 0.00001 2.63004 R49 2.04972 -0.00000 0.00000 0.00002 0.00002 2.04974 R50 2.61955 -0.00000 0.00000 0.00002 0.00002 2.61957 R51 2.05044 -0.00000 0.00000 0.00001 0.00001 2.05045 A1 1.56260 -0.00000 0.00000 0.00002 0.00002 1.56262 A2 1.86042 -0.00000 0.00000 -0.00011 -0.00011 1.86031 A3 1.91552 0.00000 0.00000 0.00001 0.00001 1.91553 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 -0.00005 -0.00005 2.26112 A6 1.78255 0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 0.00002 0.00002 1.78329 A8 1.96359 0.00000 0.00000 0.00001 0.00001 1.96360 A9 2.01515 -0.00000 0.00000 -0.00001 -0.00001 2.01514 A10 2.11981 -0.00000 0.00000 -0.00002 -0.00002 2.11979 A11 2.14820 0.00000 0.00000 0.00004 0.00004 2.14823 A12 1.92817 -0.00000 0.00000 -0.00001 -0.00001 1.92816 A13 2.14363 0.00000 0.00000 0.00002 0.00002 2.14364 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 0.00000 0.00000 0.00001 0.00001 1.94111 A16 1.91278 -0.00000 0.00000 -0.00005 -0.00005 1.91273 A17 1.85838 -0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93055 0.00000 0.00000 0.00003 0.00003 1.93059 A19 1.91935 -0.00000 0.00000 0.00008 0.00008 1.91943 A20 1.89994 0.00000 0.00000 -0.00007 -0.00007 1.89987 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00002 0.00002 1.92892 A23 1.86861 -0.00000 0.00000 0.00001 0.00001 1.86862 A24 1.91484 -0.00000 0.00000 -0.00003 -0.00003 1.91481 A25 1.89900 0.00000 0.00000 -0.00004 -0.00004 1.89896 A26 1.93037 0.00000 0.00000 0.00004 0.00004 1.93041 A27 1.93621 -0.00000 0.00000 0.00004 0.00004 1.93624 A28 1.91501 0.00000 0.00000 0.00002 0.00002 1.91503 A29 1.89021 -0.00000 0.00000 -0.00005 -0.00005 1.89016 A30 1.91551 -0.00000 0.00000 0.00001 0.00001 1.91551 A31 1.91164 0.00000 0.00000 0.00001 0.00001 1.91166 A32 1.89462 -0.00000 0.00000 -0.00002 -0.00002 1.89460 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00001 0.00001 1.93362 A35 1.92708 0.00000 0.00000 -0.00001 -0.00001 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00001 -0.00001 1.98108 A40 2.14705 -0.00000 0.00000 -0.00003 -0.00003 2.14702 A41 2.15505 0.00000 0.00000 0.00004 0.00004 2.15509 A42 1.92694 0.00000 0.00000 -0.00001 -0.00001 1.92693 A43 2.11199 -0.00000 0.00000 -0.00003 -0.00003 2.11196 A44 2.24383 0.00000 0.00000 0.00005 0.00005 2.24388 A45 1.99046 -0.00000 0.00000 -0.00002 -0.00002 1.99045 A46 2.08318 0.00000 0.00000 0.00004 0.00004 2.08322 A47 2.20946 -0.00000 0.00000 -0.00002 -0.00002 2.20944 A48 2.11744 -0.00000 0.00000 -0.00003 -0.00003 2.11741 A49 2.08919 0.00000 0.00000 0.00005 0.00005 2.08924 A50 2.07655 -0.00000 0.00000 -0.00001 -0.00001 2.07654 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 0.00001 0.00001 2.09504 A53 2.08006 -0.00000 0.00000 -0.00001 -0.00001 2.08005 A54 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00002 -0.00002 2.10479 A56 2.08731 -0.00000 0.00000 0.00002 0.00002 2.08733 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09368 A58 2.09723 0.00000 0.00000 0.00001 0.00001 2.09724 A59 2.09226 -0.00000 0.00000 -0.00001 -0.00001 2.09226 A60 2.09213 0.00000 0.00000 0.00001 0.00001 2.09214 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 -0.00000 0.00000 -0.00001 -0.00001 2.10340 A63 2.10649 0.00000 0.00000 0.00001 0.00001 2.10650 A64 2.07896 0.00000 0.00000 0.00002 0.00002 2.07898 A65 2.09772 -0.00000 0.00000 -0.00003 -0.00003 2.09769 A66 2.09785 -0.00000 0.00000 -0.00003 -0.00003 2.09782 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04738 0.00000 0.00000 0.00002 0.00002 2.04739 A69 2.09471 0.00000 0.00000 0.00002 0.00002 2.09473 A70 2.08446 -0.00000 0.00000 -0.00002 -0.00002 2.08444 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00001 0.00001 2.07438 A73 2.07677 0.00000 0.00000 0.00002 0.00002 2.07679 A74 2.13204 -0.00000 0.00000 -0.00002 -0.00002 2.13202 A75 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 0.00002 0.00002 2.09502 A77 2.12201 0.00000 0.00000 -0.00002 -0.00002 2.12199 A78 2.08173 0.00000 0.00000 0.00001 0.00001 2.08174 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 0.00002 0.00002 2.05354 A83 2.14433 -0.00000 0.00000 -0.00002 -0.00002 2.14431 A84 3.14468 0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14224 -0.00000 0.00000 -0.00009 -0.00009 3.14214 D1 -0.00078 -0.00000 0.00000 -0.00017 -0.00017 -0.00095 D2 -3.14071 -0.00000 0.00000 0.00005 0.00005 -3.14066 D3 0.00839 0.00000 0.00000 0.00007 0.00007 0.00846 D4 -3.10463 0.00000 0.00000 -0.00006 -0.00006 -3.10469 D5 1.18929 -0.00000 0.00000 -0.00020 -0.00020 1.18909 D6 -0.92879 0.00000 0.00000 -0.00018 -0.00018 -0.92897 D7 -3.03232 -0.00000 0.00000 -0.00024 -0.00024 -3.03255 D8 0.01233 -0.00000 0.00000 0.00003 0.00003 0.01237 D9 3.04806 0.00000 0.00000 -0.00031 -0.00031 3.04775 D10 -0.01516 0.00000 0.00000 0.00001 0.00001 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00014 -0.00014 3.12925 D12 -3.03821 -0.00000 0.00000 0.00039 0.00039 -3.03782 D13 0.10635 -0.00000 0.00000 0.00024 0.00024 0.10658 D14 -1.58723 -0.00000 0.00000 0.00020 0.00020 -1.58703 D15 2.55584 -0.00000 0.00000 0.00019 0.00019 2.55604 D16 0.50358 -0.00000 0.00000 0.00030 0.00030 0.50388 D17 1.42500 0.00000 0.00000 -0.00021 -0.00021 1.42480 D18 -0.71510 0.00000 0.00000 -0.00022 -0.00022 -0.71532 D19 -2.76737 0.00000 0.00000 -0.00011 -0.00011 -2.76748 D20 -0.00606 -0.00000 0.00000 -0.00007 -0.00007 -0.00613 D21 3.12778 0.00000 0.00000 -0.00004 -0.00004 3.12774 D22 -0.00260 0.00000 0.00000 0.00008 0.00008 -0.00252 D23 -3.13629 0.00000 0.00000 0.00005 0.00005 -3.13625 D24 0.01047 -0.00000 0.00000 -0.00005 -0.00005 0.01042 D25 -3.13423 0.00000 0.00000 0.00011 0.00011 -3.13412 D26 -0.00714 0.00000 0.00000 0.00022 0.00022 -0.00693 D27 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 -0.00000 0.00000 -0.00016 -0.00016 0.01384 D29 -3.14046 -0.00000 0.00000 -0.00001 -0.00001 -3.14047 D30 0.88130 -0.00000 0.00000 0.00003 0.00003 0.88133 D31 3.00776 -0.00000 0.00000 0.00004 0.00004 3.00780 D32 -1.16145 0.00000 0.00000 0.00004 0.00004 -1.16141 D33 3.01113 -0.00000 0.00000 -0.00000 -0.00000 3.01112 D34 -1.14560 0.00000 0.00000 0.00000 0.00000 -1.14560 D35 0.96838 0.00000 0.00000 0.00001 0.00001 0.96838 D36 -1.17290 -0.00000 0.00000 -0.00002 -0.00002 -1.17292 D37 0.95356 0.00000 0.00000 -0.00002 -0.00002 0.95354 D38 3.06753 0.00000 0.00000 -0.00001 -0.00001 3.06752 D39 -1.02053 0.00000 0.00000 -0.00008 -0.00008 -1.02061 D40 1.09888 0.00000 0.00000 -0.00003 -0.00003 1.09885 D41 -3.11900 0.00000 0.00000 -0.00008 -0.00008 -3.11908 D42 3.14064 0.00000 0.00000 -0.00007 -0.00007 3.14057 D43 -1.02313 0.00000 0.00000 -0.00003 -0.00003 -1.02316 D44 1.04217 0.00000 0.00000 -0.00007 -0.00007 1.04210 D45 1.04568 -0.00000 0.00000 -0.00003 -0.00003 1.04565 D46 -3.11809 -0.00000 0.00000 0.00002 0.00002 -3.11807 D47 -1.05279 -0.00000 0.00000 -0.00003 -0.00003 -1.05282 D48 -0.04909 0.00000 0.00000 -0.00010 -0.00010 -0.04919 D49 3.13921 0.00000 0.00000 0.00009 0.00009 3.13931 D50 2.02708 0.00000 0.00000 -0.00011 -0.00011 2.02697 D51 -1.06780 0.00000 0.00000 0.00008 0.00008 -1.06772 D52 -2.15168 -0.00000 0.00000 -0.00015 -0.00015 -2.15183 D53 1.03663 0.00000 0.00000 0.00004 0.00004 1.03667 D54 0.99809 0.00000 0.00000 0.00008 0.00008 0.99818 D55 3.09734 0.00000 0.00000 0.00009 0.00009 3.09743 D56 -1.08689 0.00000 0.00000 0.00009 0.00009 -1.08680 D57 -1.12103 -0.00000 0.00000 0.00003 0.00003 -1.12100 D58 0.97821 -0.00000 0.00000 0.00004 0.00004 0.97825 D59 3.07717 -0.00000 0.00000 0.00004 0.00004 3.07721 D60 3.08378 -0.00000 0.00000 0.00005 0.00005 3.08382 D61 -1.10017 0.00000 0.00000 0.00005 0.00005 -1.10011 D62 0.99879 -0.00000 0.00000 0.00005 0.00005 0.99884 D63 2.33915 -0.00000 0.00000 -0.00009 -0.00009 2.33906 D64 -0.80061 0.00000 0.00000 0.00015 0.00015 -0.80046 D65 -1.81223 -0.00000 0.00000 -0.00003 -0.00003 -1.81226 D66 1.33119 0.00000 0.00000 0.00021 0.00021 1.33140 D67 0.27658 -0.00000 0.00000 -0.00002 -0.00002 0.27656 D68 -2.86318 0.00000 0.00000 0.00022 0.00022 -2.86296 D69 -0.01428 -0.00000 0.00000 0.00003 0.00003 -0.01425 D70 3.14128 -0.00000 0.00000 -0.00013 -0.00013 3.14115 D71 3.09600 0.00000 0.00000 0.00017 0.00017 3.09617 D72 -0.03162 0.00000 0.00000 0.00001 0.00001 -0.03161 D73 2.84879 -0.00000 0.00000 -0.00040 -0.00040 2.84839 D74 -0.29226 -0.00000 0.00000 -0.00039 -0.00039 -0.29265 D75 -0.30745 -0.00000 0.00000 -0.00023 -0.00023 -0.30767 D76 2.83469 -0.00000 0.00000 -0.00022 -0.00022 2.83447 D77 3.12862 0.00000 0.00000 0.00008 0.00008 3.12870 D78 -0.03686 -0.00000 0.00000 0.00001 0.00001 -0.03684 D79 -0.01351 0.00000 0.00000 0.00007 0.00007 -0.01344 D80 3.10419 -0.00000 0.00000 0.00001 0.00001 3.10420 D81 -3.13201 0.00000 0.00000 -0.00002 -0.00002 -3.13203 D82 0.00313 -0.00000 0.00000 -0.00009 -0.00009 0.00303 D83 0.01012 0.00000 0.00000 -0.00001 -0.00001 0.01010 D84 -3.13794 -0.00000 0.00000 -0.00009 -0.00009 -3.13802 D85 0.00699 -0.00000 0.00000 -0.00006 -0.00006 0.00693 D86 3.13736 -0.00000 0.00000 -0.00004 -0.00004 3.13731 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00002 0.00002 0.01947 D89 3.14119 0.00000 0.00000 -0.00004 -0.00004 3.14115 D90 0.00305 0.00000 0.00000 -0.00001 -0.00001 0.00304 D91 0.01072 0.00000 0.00000 -0.00006 -0.00006 0.01066 D92 -3.12743 0.00000 0.00000 -0.00003 -0.00003 -3.12745 D93 3.13866 -0.00000 0.00000 0.00010 0.00010 3.13875 D94 -0.00083 -0.00000 0.00000 0.00008 0.00008 -0.00075 D95 -0.00639 0.00000 0.00000 0.00006 0.00006 -0.00633 D96 3.13730 -0.00000 0.00000 0.00004 0.00004 3.13735 D97 -0.00027 -0.00000 0.00000 -0.00005 -0.00005 -0.00032 D98 -3.13534 0.00000 0.00000 0.00002 0.00002 -3.13531 D99 3.13920 -0.00000 0.00000 -0.00003 -0.00003 3.13917 D100 0.00414 0.00000 0.00000 0.00004 0.00004 0.00418 D101 -3.09798 0.00000 0.00000 0.00012 0.00012 -3.09786 D102 0.02883 0.00000 0.00000 0.00017 0.00017 0.02900 D103 -0.00075 -0.00000 0.00000 -0.00006 -0.00006 -0.00081 D104 3.12606 0.00000 0.00000 -0.00001 -0.00001 3.12605 D105 -0.03498 -0.00000 0.00000 -0.00011 -0.00011 -0.03509 D106 3.09509 -0.00000 0.00000 -0.00003 -0.00003 3.09506 D107 -3.13113 -0.00000 0.00000 0.00008 0.00008 -3.13106 D108 -0.00107 0.00000 0.00000 0.00016 0.00016 -0.00091 D109 3.14142 0.00000 0.00000 -0.00006 -0.00006 3.14137 D110 0.00224 0.00000 0.00000 -0.00006 -0.00006 0.00218 D111 0.01478 -0.00000 0.00000 -0.00011 -0.00011 0.01467 D112 -3.12440 -0.00000 0.00000 -0.00011 -0.00011 -3.12451 D113 -3.14104 0.00000 0.00000 0.00008 0.00008 -3.14096 D114 -0.00148 -0.00000 0.00000 0.00009 0.00009 -0.00139 D115 -0.00185 -0.00000 0.00000 0.00008 0.00008 -0.00178 D116 3.13771 -0.00000 0.00000 0.00009 0.00009 3.13779 D117 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D118 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D119 -3.13950 0.00000 0.00000 0.00001 0.00001 -3.13949 D120 0.00201 0.00000 0.00000 -0.00003 -0.00003 0.00198 D121 3.13170 0.00000 0.00000 -0.00006 -0.00006 3.13164 D122 0.00144 -0.00000 0.00000 -0.00014 -0.00014 0.00130 D123 -0.00981 0.00000 0.00000 -0.00002 -0.00002 -0.00983 D124 -3.14007 -0.00000 0.00000 -0.00011 -0.00011 -3.14018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001504 0.000006 NO RMS Displacement 0.000307 0.000004 NO Predicted change in Energy=-1.832391D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997989 7.959725 6.679481 2 9 0 -2.064901 10.775461 2.823144 3 9 0 2.420212 9.555623 0.018501 4 8 0 1.044865 8.400251 4.454150 5 7 0 1.092462 11.115047 5.123301 6 7 0 2.056490 10.808735 6.015361 7 7 0 2.800368 12.353457 4.534959 8 7 0 -0.522607 7.364009 6.467328 9 7 0 3.819590 4.317507 11.939165 10 6 0 3.054307 11.579670 5.621520 11 6 0 1.557159 12.026337 4.245235 12 6 0 -0.153917 10.397469 5.125025 13 6 0 -0.095323 9.165604 4.178087 14 6 0 -1.388827 8.304514 4.352307 15 6 0 -1.361053 7.081239 3.428981 16 6 0 -1.512511 7.859224 5.780894 17 6 0 -2.201491 7.288845 8.044061 18 6 0 -0.883886 7.041801 7.754986 19 6 0 3.024931 4.785015 11.230936 20 6 0 0.118530 6.472545 8.662154 21 6 0 -0.083011 6.450470 10.049412 22 6 0 0.864814 5.896154 10.894780 23 6 0 2.044330 5.357395 10.361486 24 6 0 2.260956 5.385148 8.977391 25 6 0 1.304593 5.938554 8.139670 26 6 0 0.032376 9.655170 2.744640 27 6 0 1.175324 9.360633 2.002115 28 6 0 1.311030 9.853191 0.711608 29 6 0 0.338105 10.645299 0.116876 30 6 0 -0.807280 10.946853 0.847728 31 6 0 -0.939712 10.451232 2.135523 32 1 0 4.000747 11.588306 6.144002 33 1 0 0.960410 12.412856 3.431014 34 1 0 0.909693 8.007667 5.336179 35 1 0 -2.252735 8.928823 4.106300 36 1 0 -2.738905 7.090385 8.960545 37 1 0 -0.979622 6.890672 10.475507 38 1 0 0.707671 5.884135 11.968583 39 1 0 3.177276 4.970472 8.569547 40 1 0 1.464363 5.957487 7.066903 41 1 0 1.957841 8.757970 2.446351 42 1 0 0.481352 11.014800 -0.892815 43 1 0 -1.600149 11.561216 0.433899 44 1 0 -0.963183 11.068897 4.832484 45 1 0 -0.321295 10.070082 6.152902 46 1 0 -0.468478 6.485441 3.631059 47 1 0 -2.245279 6.457280 3.584812 48 1 0 -1.337003 7.394343 2.381884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865219 0.000000 3 F 8.733410 5.428652 0.000000 4 O 4.635820 4.239392 4.785545 0.000000 5 N 5.395326 3.921095 5.500337 2.796453 0.000000 6 N 5.840006 5.213178 6.137175 3.043282 1.348684 7 N 7.584511 5.393628 5.326423 4.326218 2.190148 8 N 2.554878 5.224630 7.419618 2.753844 4.299436 9 N 9.349300 12.626727 13.095738 8.966234 10.004988 10 C 7.131169 5.889309 5.991049 3.938188 2.076760 11 C 6.573604 4.087341 4.971375 3.668051 1.348107 12 C 4.055574 3.015526 5.780262 2.424053 1.438187 13 C 4.017037 2.882143 4.876698 1.400715 2.470747 14 C 2.850267 2.983453 5.903891 2.437703 3.827574 15 C 3.743934 3.809162 5.661441 2.929027 5.016180 16 C 1.739024 4.190210 7.179781 2.931404 4.221220 17 C 1.716557 6.279580 9.534571 4.966036 5.832735 18 C 2.543369 6.297466 8.780066 4.057214 5.236702 19 C 8.189633 11.510117 12.200126 7.931924 9.005939 20 C 3.981882 7.574727 9.461281 4.720322 5.918179 21 C 4.704400 8.651727 10.794780 6.031643 6.885244 22 C 6.078513 9.876344 11.580347 6.912643 7.784513 23 C 6.764189 10.152232 11.168874 6.719711 7.841887 24 C 6.290098 9.254365 9.883316 5.570407 7.003651 25 C 4.972876 7.938174 8.959977 4.439648 5.994962 26 C 5.247916 2.379031 3.625397 2.349974 2.985473 27 C 6.423148 3.629722 2.349998 2.636632 3.581429 28 C 7.600550 4.087307 1.341353 4.023493 4.593810 29 C 7.836429 3.621501 2.352072 4.934744 5.084684 30 C 6.908797 2.348032 3.611073 4.787682 4.681648 31 C 5.575991 1.357939 4.070993 3.677105 3.673853 32 H 7.901623 6.962823 6.644671 4.664391 3.118321 33 H 6.786150 3.493290 4.684021 4.141853 2.136722 34 H 4.132400 4.777472 5.740692 0.974869 3.120022 35 H 2.848827 2.256511 6.240145 3.357760 4.123616 36 H 2.454818 7.190394 10.613861 6.028288 6.752905 37 H 4.430180 8.650322 11.314142 6.529480 7.126359 38 H 6.783406 10.735515 12.618125 7.931661 8.623711 39 H 7.116310 9.705640 9.732273 5.766025 7.347030 40 H 4.906285 7.326532 7.971211 3.601327 5.524158 41 H 6.566341 4.516049 2.597016 2.234445 3.670252 42 H 8.875751 4.510991 2.592079 5.978582 6.047905 43 H 7.343840 2.557713 4.512013 5.757623 5.425838 44 H 4.149553 2.310267 6.075507 3.361111 2.076627 45 H 3.448998 3.824266 6.738798 2.745995 2.037336 46 H 4.226679 4.648179 5.551678 2.575690 5.108480 47 H 3.521489 4.388549 6.639662 3.918664 5.933149 48 H 4.641968 3.486617 4.936940 3.313522 5.221235 6 7 8 9 10 6 N 0.000000 7 N 2.265196 0.000000 8 N 4.326911 6.298477 0.000000 9 N 8.963036 10.974405 7.620816 0.000000 10 C 1.321019 1.357883 5.592988 9.655947 0.000000 11 C 2.205727 1.317769 5.567804 11.123903 2.082096 12 C 2.418209 3.591917 3.337603 9.959277 3.454968 13 C 3.271965 4.321434 2.944307 9.953136 4.222722 14 C 4.572427 5.828950 2.471478 10.029170 5.663832 15 C 5.680069 6.807121 3.164570 10.339270 6.673718 16 C 4.635985 6.352276 1.302436 8.882531 5.892618 17 C 5.885207 7.936164 2.304428 7.762351 7.204395 18 C 5.085459 7.221910 1.375646 6.859432 6.375993 19 C 8.026537 10.107811 6.475198 1.162598 8.811001 20 C 5.437255 7.668841 2.454185 5.392665 6.629251 21 C 6.312330 8.577198 3.722784 4.832287 7.467107 22 C 7.025829 9.267711 4.866401 3.509069 8.056272 23 C 6.971804 9.135912 5.077413 2.592679 7.886954 24 C 6.183100 8.281515 4.238458 3.513019 7.089667 25 C 5.366256 7.508813 2.857850 4.836234 6.420652 26 C 4.015640 4.260020 4.406340 11.285961 4.594802 27 C 4.356558 4.244180 5.177607 11.452957 4.642715 28 C 5.440457 4.804942 6.533496 12.766938 5.488806 29 C 6.145868 5.338539 7.199718 13.853816 6.209019 30 C 5.909711 5.346899 6.670661 13.725018 6.172634 31 C 4.915097 4.833627 5.335679 12.505397 5.420123 32 H 2.098670 2.148345 6.197577 9.299530 1.081116 33 H 3.233179 2.146548 6.075311 12.087110 3.142757 34 H 3.102002 4.806506 1.935272 8.104579 4.176123 35 H 5.074249 6.119291 3.319103 10.931201 6.122710 36 H 6.745076 8.830022 3.347084 7.718476 8.053824 37 H 6.667990 8.911815 4.061823 5.638786 7.862600 38 H 7.842949 10.074238 5.828157 3.484139 8.844831 39 H 6.470343 8.421901 4.882363 3.491885 7.237920 40 H 4.999096 7.007430 2.507159 5.654694 6.018804 41 H 4.117426 4.242600 4.925851 10.644122 4.387018 42 H 7.088471 6.052319 8.276951 14.854537 7.026788 43 H 6.714906 6.067198 7.428319 14.636121 6.969629 44 H 3.253507 3.987848 4.073453 10.906929 4.125978 45 H 2.493669 4.192412 2.731708 9.149858 3.735761 46 H 5.545379 6.777610 2.969720 9.597504 6.505622 47 H 6.583916 7.818327 3.478312 10.543077 7.646743 48 H 6.031254 6.807817 4.165935 11.287116 6.877195 11 12 13 14 15 11 C 0.000000 12 C 2.520917 0.000000 13 C 3.304391 1.554869 0.000000 14 C 4.747870 2.550012 1.563644 0.000000 15 C 5.799675 3.915498 2.551041 1.532874 0.000000 16 C 5.398699 2.952733 2.506799 1.501480 2.481873 17 C 7.141594 4.730421 4.785805 3.914213 4.695572 18 C 6.566784 4.325512 4.233979 3.664374 4.352420 19 C 10.168142 8.881828 8.869511 8.898521 9.240129 20 C 7.240403 5.290609 5.234994 4.919656 5.472273 21 C 8.213947 6.311372 6.468738 6.131855 6.772102 22 C 9.070554 7.388486 7.531609 7.326872 7.880169 23 C 9.062044 7.593099 7.570667 7.522121 7.913778 24 C 8.184988 6.767252 6.548070 6.575334 6.839629 25 C 7.231288 5.576492 5.297902 5.215017 5.531906 26 C 3.193616 2.500389 1.520115 2.535485 3.005842 27 C 3.504764 3.548870 2.527337 3.635060 3.696592 28 C 4.155679 4.681939 3.803561 4.789814 4.712521 29 C 4.520698 5.038359 4.344052 5.138136 5.153611 30 C 4.277723 4.361648 3.843309 4.427440 4.681079 31 C 3.628527 3.091519 2.556932 3.118371 3.634201 32 H 3.125429 4.440455 5.148990 6.560562 7.512249 33 H 1.080955 2.858877 3.495330 4.821428 5.815095 34 H 4.214153 2.624311 1.921472 2.517800 3.106760 35 H 4.912147 2.756766 2.171554 1.093901 2.160423 36 H 8.065603 5.685964 5.845252 4.953048 5.700593 37 H 8.463250 6.450355 6.753873 6.297617 7.059414 38 H 9.904463 8.242986 8.491447 8.262034 8.867777 39 H 8.432655 7.239742 6.898837 7.053385 7.174759 40 H 6.693382 5.109125 4.590195 4.584568 4.741336 41 H 3.752167 3.784543 2.716717 3.877948 3.846043 42 H 5.346039 6.082685 5.428271 6.193103 6.127420 43 H 4.971038 5.045053 4.692803 5.099479 5.394245 44 H 2.759289 1.091470 2.191789 2.837879 4.246120 45 H 3.315828 1.091663 2.183813 2.738430 4.175407 46 H 5.931437 4.199386 2.760753 2.162468 1.092017 47 H 6.775625 4.719231 3.508462 2.175966 1.093373 48 H 5.770929 4.235951 2.811668 2.171097 1.093172 16 17 18 19 20 16 C 0.000000 17 C 2.433506 0.000000 18 C 2.227193 1.371379 0.000000 19 C 7.729301 6.613684 5.696855 0.000000 20 C 3.589545 2.535919 1.466916 4.230078 0.000000 21 C 4.716811 3.035171 2.501093 3.718742 1.401996 22 C 5.971361 4.412302 3.772104 2.452292 2.423589 23 C 6.316018 5.208450 4.266792 1.430084 2.799999 24 C 5.529711 4.940506 3.758830 2.454034 2.423179 25 C 4.145946 3.758331 2.480841 3.721040 1.401741 26 C 3.851095 6.218804 5.724753 10.231862 6.719635 27 C 4.874203 7.224978 6.535507 10.465585 7.335801 28 C 6.135629 8.525171 7.894982 11.801700 8.721353 29 C 6.577849 8.975278 8.533416 12.848513 9.512196 30 C 5.862331 8.192195 7.935081 12.667482 9.052171 31 C 4.509472 6.819356 6.573105 11.425890 7.716654 32 H 6.665877 7.782246 6.864810 8.550665 6.898094 33 H 5.689713 7.585072 7.137674 11.103377 7.959955 34 H 2.467160 4.186741 3.162348 7.043285 3.747618 35 H 2.120434 4.265926 4.329840 9.786999 5.693155 36 H 3.493614 1.080806 2.212878 6.609932 2.938656 37 H 4.823013 2.750170 2.726397 4.587036 2.160791 38 H 6.864232 5.083139 4.650553 2.668685 3.409661 39 H 6.173781 5.880656 4.631085 2.672190 3.408918 40 H 3.759282 4.020676 2.676465 4.598829 2.149738 41 H 4.895943 7.126902 6.261170 9.700102 6.873313 42 H 7.646668 10.047295 9.614211 13.865978 10.585894 43 H 6.504059 8.748105 8.633450 13.560394 9.826119 44 H 3.391643 5.112381 4.976425 9.814908 6.079714 45 H 2.538756 3.853168 3.471840 8.057021 4.408182 46 H 2.756642 4.808678 4.181970 8.535425 5.065240 47 H 2.706505 4.536333 4.425540 9.435825 5.600645 48 H 3.435140 5.728763 5.403686 10.204939 6.512302 21 22 23 24 25 21 C 0.000000 22 C 1.385744 0.000000 23 C 2.412008 1.402113 0.000000 24 C 2.788965 2.426256 1.401219 0.000000 25 C 2.415495 2.790310 2.412762 1.386602 0.000000 26 C 7.977663 9.013764 8.974139 7.876982 6.673689 27 C 8.649361 9.548745 9.309144 8.101701 7.028294 28 C 10.035758 10.934086 10.670991 9.443989 8.396460 29 C 10.790237 11.789615 11.654405 10.482141 9.351619 30 C 10.267084 11.368761 11.396723 10.316882 9.094806 31 C 8.908966 10.036416 10.125125 9.095089 7.839066 32 H 7.637190 8.050128 7.774252 7.038049 6.570513 33 H 8.968944 9.908802 9.949163 9.046679 8.012896 34 H 5.062103 5.946305 5.793535 4.686357 3.506670 35 H 6.794890 8.062237 8.387325 7.527189 6.153404 36 H 2.940900 4.260779 5.276857 5.282682 4.283739 37 H 1.085930 2.137007 3.392377 3.874570 3.402983 38 H 2.151542 1.085307 2.155661 3.407185 3.875545 39 H 3.874257 3.407503 2.155069 1.085327 2.151492 40 H 3.395992 3.875031 3.398639 2.147579 1.084765 41 H 8.203424 8.986693 8.615146 7.356785 6.386683 42 H 11.869454 12.856709 12.692849 11.501345 10.393834 43 H 10.994523 12.149033 12.260775 11.226897 9.971498 44 H 7.022885 8.176202 8.499191 7.738238 6.511583 45 H 5.323642 6.427593 6.746687 6.049328 4.864184 46 H 6.430013 7.408547 7.272230 6.102763 4.875494 47 H 6.816634 7.963866 8.095294 7.108835 5.798051 48 H 7.826518 8.919751 8.902618 7.777075 6.499958 26 27 28 29 30 26 C 0.000000 27 C 1.394426 0.000000 28 C 2.409852 1.387962 0.000000 29 C 2.824707 2.430109 1.388425 0.000000 30 C 2.443715 2.789162 2.387858 1.391757 0.000000 31 C 1.396315 2.383397 2.729657 2.396959 1.386215 32 H 5.571413 5.486417 6.305245 7.115508 7.181860 33 H 2.989513 3.376982 3.750999 3.807235 3.456481 34 H 3.193748 3.607917 4.995367 5.875793 5.633206 35 H 2.757432 4.045447 5.007875 5.057098 4.096349 36 H 7.272936 8.300299 9.595834 10.015782 9.188108 37 H 8.272417 9.085311 10.457405 11.096615 10.448753 38 H 9.987885 10.565757 11.951441 12.777646 12.312579 39 H 8.109644 8.149385 9.437744 10.569399 10.546103 40 H 5.865612 6.108766 7.455856 8.458541 8.290493 41 H 2.145078 1.082996 2.151094 3.407640 3.872041 42 H 3.909124 3.405655 2.147528 1.084678 2.166721 43 H 3.411404 3.873644 3.386656 2.167080 1.085052 44 H 2.710877 3.937304 4.861235 4.910167 3.989671 45 H 3.451591 4.469029 5.684998 6.099122 5.399053 46 H 3.329230 3.690836 4.799123 5.504950 5.269337 47 H 4.014984 4.757616 5.695160 6.019963 5.451214 48 H 2.667982 3.212834 3.980933 4.301740 3.905709 31 32 33 34 35 31 C 0.000000 32 H 6.462892 0.000000 33 H 3.022702 4.157384 0.000000 34 H 4.431198 4.798768 4.799784 0.000000 35 H 2.815266 7.094443 4.787358 3.515976 0.000000 36 H 7.817501 8.578294 8.519938 5.223954 5.213436 37 H 9.068325 8.101467 9.158773 5.588369 6.807473 38 H 10.966373 8.792478 10.750728 6.966992 8.935862 39 H 9.401329 7.096273 9.311718 4.982082 8.066854 40 H 7.091674 6.244286 7.425998 2.739763 5.604537 41 H 3.370395 5.084967 3.914412 3.164281 4.529191 42 H 3.392323 7.888717 4.569416 6.930130 6.067757 43 H 2.136297 7.998503 4.032921 6.554340 4.565292 44 H 2.766886 5.160472 2.733231 3.623880 2.601961 45 H 4.082530 4.580953 3.813139 2.536913 3.036695 46 H 4.264527 7.233815 6.100491 2.669075 3.062604 47 H 4.444840 8.478780 6.765277 3.927446 2.525971 48 H 3.092427 7.761084 5.618207 3.761870 2.483305 36 37 38 39 40 36 H 0.000000 37 H 2.330251 0.000000 38 H 4.730985 2.467661 0.000000 39 H 6.296674 4.959803 4.299672 0.000000 40 H 4.747294 4.296798 4.960285 2.483185 0.000000 41 H 8.202133 8.751162 10.024707 7.302444 5.425470 42 H 11.084214 12.181199 13.848845 11.547216 9.481552 43 H 9.694782 11.092021 13.061555 11.508712 9.208136 44 H 6.001887 7.021506 8.977607 8.264371 6.083759 45 H 4.754608 5.406197 7.238997 6.639743 4.575742 46 H 5.824450 6.875459 8.441516 6.322603 3.977390 47 H 5.435347 7.019358 8.907077 7.514138 5.112357 48 H 6.733238 8.117151 9.917974 8.033743 5.644609 41 42 43 44 45 41 H 0.000000 42 H 4.292241 0.000000 43 H 4.956556 2.528119 0.000000 44 H 4.423391 5.904968 4.471650 0.000000 45 H 4.544735 7.153940 6.046978 1.775712 0.000000 46 H 3.529156 6.471685 6.104589 4.764055 4.385317 47 H 4.924986 6.946556 6.032795 4.946460 4.832095 48 H 3.566459 5.209393 4.607246 4.432553 4.734112 46 47 48 46 H 0.000000 47 H 1.777626 0.000000 48 H 1.772252 1.774849 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343228 0.0740530 0.0660902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2832344008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2288711312 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000634 0.000034 -0.000046 Rot= 1.000000 -0.000002 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(RAPFD) = -1794.24254066 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017233 -0.000011363 0.000005453 2 9 -0.000010201 0.000002647 0.000001473 3 9 -0.000001395 -0.000000444 -0.000001292 4 8 -0.000012397 -0.000001927 0.000007144 5 7 -0.000014673 -0.000015169 -0.000008571 6 7 0.000004689 0.000007316 0.000004781 7 7 0.000002289 0.000017287 0.000004324 8 7 0.000001303 -0.000024801 -0.000008216 9 7 -0.000005540 0.000005202 -0.000001185 10 6 -0.000013768 -0.000011752 0.000001023 11 6 0.000010859 -0.000011193 0.000000765 12 6 0.000004992 0.000033250 0.000020730 13 6 -0.000006657 -0.000011238 -0.000008654 14 6 -0.000000166 0.000001976 -0.000017585 15 6 -0.000001009 0.000014651 0.000001489 16 6 0.000017605 0.000015102 0.000013305 17 6 0.000000266 0.000003848 0.000000593 18 6 -0.000004881 0.000017983 -0.000000569 19 6 0.000004919 -0.000008017 -0.000001396 20 6 0.000000417 -0.000003701 0.000005023 21 6 0.000008431 -0.000000934 0.000001644 22 6 -0.000007930 0.000000744 -0.000007980 23 6 -0.000002913 0.000004752 0.000003671 24 6 0.000002731 0.000001532 0.000004035 25 6 -0.000010305 -0.000001282 0.000000270 26 6 0.000005536 0.000000569 0.000010892 27 6 0.000006763 -0.000011868 0.000002705 28 6 -0.000007663 0.000008577 -0.000008188 29 6 0.000003807 -0.000000487 -0.000000562 30 6 -0.000000593 0.000002467 0.000005393 31 6 0.000002230 -0.000007067 -0.000020398 32 1 0.000005374 0.000002914 0.000001364 33 1 -0.000005787 0.000005372 -0.000001866 34 1 0.000011125 -0.000010016 -0.000001315 35 1 0.000006767 -0.000010442 -0.000000721 36 1 0.000005455 -0.000005008 -0.000006328 37 1 -0.000001147 -0.000000491 -0.000002212 38 1 0.000000878 -0.000000607 0.000000397 39 1 0.000002131 0.000000762 0.000000482 40 1 -0.000000381 0.000005136 -0.000006517 41 1 0.000000483 0.000005665 -0.000000884 42 1 0.000002524 -0.000001694 0.000007490 43 1 0.000002414 -0.000000757 0.000000021 44 1 -0.000002793 -0.000001468 -0.000004043 45 1 0.000002980 -0.000006180 -0.000001305 46 1 0.000004614 -0.000001239 0.000000807 47 1 0.000004779 0.000002769 -0.000000207 48 1 0.000001070 -0.000001374 0.000004722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033250 RMS 0.000007883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026571 RMS 0.000004925 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 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 DE= 2.35D-08 DEPred=-1.83D-10 R=-1.28D+02 Trust test=-1.28D+02 RLast= 1.39D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 ITU= 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00001 0.00259 0.00306 0.00356 0.00426 Eigenvalues --- 0.00805 0.00886 0.01020 0.01385 0.01622 Eigenvalues --- 0.01784 0.01943 0.02000 0.02084 0.02107 Eigenvalues --- 0.02118 0.02153 0.02162 0.02179 0.02184 Eigenvalues --- 0.02196 0.02212 0.02234 0.02254 0.02273 Eigenvalues --- 0.02299 0.02336 0.02348 0.02373 0.02419 Eigenvalues --- 0.02502 0.02827 0.03438 0.03830 0.04598 Eigenvalues --- 0.04825 0.05136 0.05220 0.05509 0.05588 Eigenvalues --- 0.05676 0.05719 0.05953 0.07119 0.07173 Eigenvalues --- 0.07722 0.07902 0.08711 0.09174 0.12404 Eigenvalues --- 0.14148 0.14335 0.15400 0.15615 0.15775 Eigenvalues --- 0.15917 0.15945 0.16001 0.16007 0.16017 Eigenvalues --- 0.16021 0.16080 0.16160 0.17000 0.18148 Eigenvalues --- 0.18585 0.19765 0.19950 0.21769 0.22052 Eigenvalues --- 0.22519 0.22785 0.22818 0.23173 0.23476 Eigenvalues --- 0.23867 0.24140 0.24201 0.24453 0.24977 Eigenvalues --- 0.25136 0.25296 0.25754 0.25913 0.27340 Eigenvalues --- 0.28381 0.29434 0.29775 0.30115 0.30752 Eigenvalues --- 0.32496 0.34340 0.35031 0.36422 0.37233 Eigenvalues --- 0.38723 0.39877 0.41056 0.41364 0.42096 Eigenvalues --- 0.43582 0.44613 0.45019 0.45817 0.46272 Eigenvalues --- 0.46834 0.47211 0.47330 0.48031 0.48441 Eigenvalues --- 0.48452 0.49146 0.49749 0.49802 0.50184 Eigenvalues --- 0.50660 0.51031 0.51855 0.52103 0.52917 Eigenvalues --- 0.54722 0.57318 0.57997 0.59319 0.60542 Eigenvalues --- 0.61995 0.62421 0.62730 0.63755 0.64956 Eigenvalues --- 0.65868 0.66836 0.68631 0.72332 0.77828 Eigenvalues --- 0.82795 0.88057 1.40140 Eigenvalue 1 is 6.84D-06 Eigenvector: D65 D67 D63 D75 D76 1 -0.30007 -0.29106 -0.28923 -0.28714 -0.28458 D73 D74 D66 D68 D64 1 -0.26904 -0.26649 -0.22508 -0.21607 -0.21425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.72891208D-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: 0.00400 0.52747 0.47169 -0.00315 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030334 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 3.28628 0.00002 0.00006 0.00000 0.00006 3.28634 R2 3.24382 -0.00000 -0.00000 -0.00000 -0.00001 3.24382 R3 2.56613 0.00001 0.00003 0.00000 0.00003 2.56616 R4 2.53479 -0.00000 0.00000 -0.00000 0.00000 2.53479 R5 2.64697 0.00001 -0.00000 0.00000 -0.00000 2.64697 R6 1.84224 0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54864 0.00000 0.00001 -0.00000 0.00001 2.54866 R8 2.54755 0.00000 -0.00000 -0.00000 -0.00000 2.54755 R9 2.71778 -0.00001 -0.00004 -0.00000 -0.00004 2.71774 R10 2.49636 -0.00001 -0.00002 -0.00000 -0.00002 2.49635 R11 2.56603 0.00000 0.00001 0.00000 0.00001 2.56604 R12 2.49022 0.00000 0.00001 0.00000 0.00001 2.49023 R13 2.46125 -0.00001 -0.00002 -0.00000 -0.00002 2.46123 R14 2.59959 -0.00001 -0.00001 0.00000 -0.00001 2.59958 R15 2.19699 -0.00001 -0.00000 -0.00000 -0.00001 2.19699 R16 2.04301 0.00001 0.00002 0.00000 0.00002 2.04303 R17 2.04271 0.00001 0.00002 0.00000 0.00002 2.04273 R18 2.93828 0.00002 0.00007 0.00000 0.00007 2.93835 R19 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R20 2.06294 0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95486 -0.00001 -0.00004 -0.00000 -0.00004 2.95482 R22 2.87260 0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89671 -0.00002 -0.00005 -0.00000 -0.00005 2.89666 R24 2.83739 0.00000 0.00002 0.00000 0.00002 2.83740 R25 2.06717 -0.00001 -0.00003 -0.00000 -0.00003 2.06714 R26 2.06361 0.00000 0.00001 -0.00000 0.00001 2.06362 R27 2.06618 -0.00000 -0.00001 -0.00000 -0.00001 2.06616 R28 2.06580 -0.00001 -0.00002 -0.00000 -0.00002 2.06578 R29 2.59153 -0.00001 -0.00002 -0.00000 -0.00002 2.59151 R30 2.04243 -0.00001 -0.00002 -0.00000 -0.00002 2.04241 R31 2.77207 -0.00001 -0.00001 -0.00000 -0.00001 2.77206 R32 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R33 2.64939 -0.00001 -0.00001 0.00000 -0.00001 2.64938 R34 2.64891 -0.00001 -0.00001 -0.00000 -0.00001 2.64890 R35 2.61868 -0.00001 -0.00002 -0.00000 -0.00002 2.61866 R36 2.05211 -0.00000 -0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 0.00000 -0.00000 2.64792 R40 2.62030 0.00000 0.00001 -0.00000 0.00001 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R42 2.04991 0.00001 0.00001 -0.00000 0.00001 2.04992 R43 2.63508 0.00001 0.00001 0.00000 0.00001 2.63509 R44 2.63865 0.00001 0.00002 0.00000 0.00002 2.63868 R45 2.62287 0.00001 0.00002 0.00000 0.00002 2.62289 R46 2.04657 -0.00000 -0.00001 -0.00000 -0.00001 2.04656 R47 2.62374 -0.00001 -0.00003 -0.00000 -0.00003 2.62372 R48 2.63004 -0.00000 -0.00001 0.00000 -0.00001 2.63003 R49 2.04974 -0.00001 -0.00002 -0.00000 -0.00002 2.04972 R50 2.61957 -0.00001 -0.00002 -0.00000 -0.00002 2.61955 R51 2.05045 -0.00000 -0.00001 -0.00000 -0.00001 2.05044 A1 1.56262 -0.00001 -0.00002 -0.00000 -0.00002 1.56259 A2 1.86031 0.00003 0.00011 -0.00000 0.00011 1.86042 A3 1.91553 -0.00000 -0.00001 0.00000 -0.00001 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 0.00000 2.10058 A5 2.26112 0.00001 0.00005 0.00000 0.00005 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78329 -0.00000 -0.00002 -0.00000 -0.00002 1.78328 A8 1.96360 -0.00001 -0.00001 -0.00000 -0.00001 1.96359 A9 2.01514 0.00000 0.00001 -0.00000 0.00001 2.01515 A10 2.11979 0.00000 0.00002 0.00000 0.00002 2.11981 A11 2.14823 -0.00001 -0.00004 -0.00000 -0.00004 2.14820 A12 1.92816 0.00000 0.00001 -0.00000 0.00001 1.92817 A13 2.14364 -0.00000 -0.00002 0.00000 -0.00001 2.14363 A14 2.21138 -0.00000 0.00000 -0.00000 0.00000 2.21139 A15 1.94111 0.00001 -0.00001 -0.00000 -0.00001 1.94110 A16 1.91273 0.00000 0.00005 0.00000 0.00005 1.91278 A17 1.85838 -0.00000 -0.00000 -0.00000 -0.00000 1.85838 A18 1.93059 -0.00000 -0.00003 0.00000 -0.00003 1.93056 A19 1.91943 -0.00001 -0.00008 -0.00000 -0.00008 1.91935 A20 1.89987 0.00000 0.00007 0.00000 0.00007 1.89994 A21 1.92148 0.00000 -0.00000 -0.00000 -0.00000 1.92148 A22 1.92892 -0.00000 -0.00002 0.00000 -0.00002 1.92890 A23 1.86862 -0.00000 -0.00001 -0.00000 -0.00001 1.86861 A24 1.91481 0.00000 0.00003 0.00000 0.00003 1.91484 A25 1.89896 0.00001 0.00004 -0.00000 0.00004 1.89900 A26 1.93041 -0.00001 -0.00004 0.00000 -0.00004 1.93037 A27 1.93624 -0.00001 -0.00004 -0.00000 -0.00004 1.93621 A28 1.91503 -0.00000 -0.00002 0.00000 -0.00002 1.91501 A29 1.89016 0.00001 0.00005 -0.00000 0.00005 1.89021 A30 1.91551 0.00001 -0.00001 0.00000 -0.00001 1.91551 A31 1.91166 -0.00000 -0.00001 -0.00000 -0.00001 1.91164 A32 1.89460 -0.00000 0.00002 0.00000 0.00002 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 0.00000 1.91638 A34 1.93362 -0.00000 -0.00001 0.00000 -0.00001 1.93361 A35 1.92708 -0.00000 0.00001 -0.00000 0.00001 1.92708 A36 1.89999 0.00000 -0.00000 0.00000 -0.00000 1.89999 A37 1.89182 0.00000 -0.00000 0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 -0.00000 0.00000 1.89416 A39 1.98108 0.00000 0.00001 0.00000 0.00001 1.98109 A40 2.14702 0.00001 0.00003 -0.00000 0.00003 2.14705 A41 2.15509 -0.00001 -0.00004 0.00000 -0.00004 2.15505 A42 1.92693 0.00000 0.00001 0.00000 0.00001 1.92694 A43 2.11196 0.00000 0.00003 -0.00000 0.00003 2.11199 A44 2.24388 -0.00000 -0.00005 -0.00000 -0.00005 2.24383 A45 1.99045 0.00001 0.00002 0.00000 0.00002 1.99046 A46 2.08322 -0.00001 -0.00004 -0.00000 -0.00004 2.08318 A47 2.20944 0.00001 0.00002 0.00000 0.00002 2.20946 A48 2.11741 0.00001 0.00003 -0.00000 0.00003 2.11744 A49 2.08924 -0.00001 -0.00005 0.00000 -0.00005 2.08919 A50 2.07654 0.00001 0.00001 -0.00000 0.00001 2.07655 A51 2.10785 -0.00000 -0.00001 0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00001 0.00000 -0.00001 2.09504 A53 2.08005 0.00000 0.00001 -0.00000 0.00001 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10479 0.00000 0.00002 0.00000 0.00002 2.10481 A56 2.08733 -0.00000 -0.00002 -0.00000 -0.00002 2.08731 A57 2.09368 0.00000 0.00000 -0.00000 0.00000 2.09369 A58 2.09724 -0.00000 -0.00001 0.00000 -0.00001 2.09723 A59 2.09226 0.00000 0.00001 -0.00000 0.00001 2.09226 A60 2.09214 -0.00000 -0.00001 0.00000 -0.00001 2.09213 A61 2.08765 0.00000 -0.00000 0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00001 -0.00000 0.00001 2.10340 A63 2.10650 -0.00000 -0.00001 -0.00000 -0.00001 2.10649 A64 2.07898 -0.00000 -0.00002 0.00000 -0.00002 2.07896 A65 2.09769 0.00001 0.00003 0.00000 0.00003 2.09772 A66 2.09782 0.00000 0.00003 0.00000 0.00003 2.09785 A67 2.13707 0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04739 -0.00001 -0.00002 -0.00000 -0.00002 2.04738 A69 2.09473 -0.00000 -0.00002 0.00000 -0.00002 2.09471 A70 2.08444 0.00000 0.00002 0.00000 0.00002 2.08446 A71 2.10392 0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07438 0.00000 -0.00001 -0.00000 -0.00001 2.07437 A73 2.07679 -0.00000 -0.00002 0.00000 -0.00002 2.07677 A74 2.13202 0.00000 0.00002 -0.00000 0.00002 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09502 -0.00000 -0.00002 0.00000 -0.00002 2.09500 A77 2.12199 0.00000 0.00002 -0.00000 0.00002 2.12201 A78 2.08174 -0.00000 -0.00001 -0.00000 -0.00001 2.08173 A79 2.12206 -0.00000 0.00000 -0.00000 0.00000 2.12207 A80 2.07938 0.00000 0.00001 0.00000 0.00001 2.07939 A81 2.08528 0.00000 -0.00000 -0.00000 -0.00000 2.08528 A82 2.05354 -0.00001 -0.00002 0.00000 -0.00002 2.05352 A83 2.14431 0.00000 0.00002 0.00000 0.00002 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 0.00000 3.14468 A85 3.14214 0.00001 0.00009 0.00000 0.00009 3.14224 D1 -0.00095 0.00001 0.00017 -0.00000 0.00016 -0.00078 D2 -3.14066 0.00000 -0.00005 0.00000 -0.00005 -3.14071 D3 0.00846 -0.00000 -0.00007 0.00000 -0.00007 0.00840 D4 -3.10469 0.00000 0.00006 0.00000 0.00006 -3.10463 D5 1.18909 -0.00000 0.00020 -0.00000 0.00020 1.18929 D6 -0.92897 -0.00000 0.00017 -0.00000 0.00017 -0.92880 D7 -3.03255 0.00001 0.00024 -0.00000 0.00024 -3.03232 D8 0.01237 0.00000 -0.00004 -0.00000 -0.00004 0.01233 D9 3.04775 0.00000 0.00031 0.00001 0.00032 3.04806 D10 -0.01515 -0.00000 -0.00001 0.00000 -0.00001 -0.01516 D11 3.12925 0.00000 0.00014 -0.00000 0.00014 3.12939 D12 -3.03782 -0.00001 -0.00039 -0.00001 -0.00040 -3.03822 D13 0.10658 0.00000 -0.00024 -0.00001 -0.00025 0.10633 D14 -1.58703 0.00000 -0.00021 -0.00000 -0.00021 -1.58724 D15 2.55604 -0.00000 -0.00020 -0.00000 -0.00020 2.55584 D16 0.50388 -0.00000 -0.00031 -0.00000 -0.00031 0.50357 D17 1.42480 0.00000 0.00021 0.00001 0.00021 1.42501 D18 -0.71532 0.00000 0.00022 0.00000 0.00022 -0.71510 D19 -2.76748 -0.00000 0.00011 0.00000 0.00011 -2.76737 D20 -0.00613 0.00000 0.00007 -0.00000 0.00007 -0.00606 D21 3.12774 -0.00000 0.00004 0.00000 0.00004 3.12778 D22 -0.00252 -0.00001 -0.00008 0.00000 -0.00007 -0.00260 D23 -3.13625 -0.00000 -0.00005 0.00000 -0.00005 -3.13629 D24 0.01042 0.00001 0.00005 -0.00000 0.00005 0.01047 D25 -3.13412 -0.00000 -0.00011 0.00000 -0.00011 -3.13423 D26 -0.00693 -0.00001 -0.00022 0.00000 -0.00021 -0.00714 D27 3.13277 -0.00000 0.00001 -0.00000 0.00001 3.13277 D28 0.01384 0.00001 0.00016 -0.00000 0.00016 0.01400 D29 -3.14047 0.00000 0.00001 0.00000 0.00001 -3.14046 D30 0.88133 -0.00000 -0.00003 0.00001 -0.00003 0.88131 D31 3.00780 -0.00000 -0.00004 0.00001 -0.00003 3.00777 D32 -1.16141 -0.00000 -0.00004 0.00001 -0.00004 -1.16144 D33 3.01112 0.00000 0.00000 0.00001 0.00001 3.01113 D34 -1.14560 0.00000 -0.00000 0.00001 0.00001 -1.14559 D35 0.96838 -0.00000 -0.00001 0.00001 0.00000 0.96838 D36 -1.17292 0.00000 0.00002 0.00001 0.00003 -1.17290 D37 0.95354 0.00000 0.00002 0.00001 0.00002 0.95356 D38 3.06752 -0.00000 0.00001 0.00001 0.00002 3.06754 D39 -1.02061 0.00000 0.00007 0.00000 0.00008 -1.02053 D40 1.09885 0.00000 0.00003 0.00000 0.00003 1.09888 D41 -3.11908 0.00000 0.00008 0.00000 0.00008 -3.11900 D42 3.14057 0.00000 0.00007 0.00000 0.00007 3.14064 D43 -1.02316 0.00000 0.00002 0.00000 0.00003 -1.02313 D44 1.04210 0.00000 0.00007 0.00000 0.00007 1.04217 D45 1.04565 -0.00000 0.00003 0.00000 0.00003 1.04568 D46 -3.11807 -0.00000 -0.00002 0.00000 -0.00002 -3.11809 D47 -1.05282 -0.00000 0.00003 0.00000 0.00003 -1.05279 D48 -0.04919 -0.00000 0.00010 0.00000 0.00010 -0.04909 D49 3.13931 -0.00001 -0.00009 0.00000 -0.00009 3.13922 D50 2.02697 0.00000 0.00011 0.00000 0.00011 2.02708 D51 -1.06772 -0.00000 -0.00008 0.00000 -0.00008 -1.06780 D52 -2.15183 0.00000 0.00015 0.00000 0.00015 -2.15167 D53 1.03667 0.00000 -0.00004 0.00000 -0.00004 1.03663 D54 0.99818 -0.00000 -0.00009 0.00000 -0.00008 0.99809 D55 3.09743 -0.00000 -0.00009 0.00000 -0.00009 3.09734 D56 -1.08680 -0.00000 -0.00009 0.00000 -0.00009 -1.08689 D57 -1.12100 0.00000 -0.00004 0.00000 -0.00004 -1.12103 D58 0.97825 0.00000 -0.00004 0.00000 -0.00004 0.97821 D59 3.07721 0.00000 -0.00004 0.00000 -0.00004 3.07717 D60 3.08382 -0.00000 -0.00005 0.00000 -0.00005 3.08377 D61 -1.10011 -0.00000 -0.00006 0.00000 -0.00006 -1.10017 D62 0.99884 -0.00000 -0.00005 0.00000 -0.00005 0.99879 D63 2.33906 0.00001 0.00010 -0.00000 0.00010 2.33916 D64 -0.80046 0.00000 -0.00014 0.00000 -0.00014 -0.80060 D65 -1.81226 0.00000 0.00004 -0.00000 0.00004 -1.81223 D66 1.33140 -0.00001 -0.00021 0.00000 -0.00020 1.33120 D67 0.27656 0.00000 0.00003 -0.00000 0.00003 0.27659 D68 -2.86296 -0.00000 -0.00021 0.00000 -0.00021 -2.86317 D69 -0.01425 -0.00000 -0.00003 -0.00000 -0.00003 -0.01428 D70 3.14115 0.00000 0.00013 -0.00000 0.00013 3.14128 D71 3.09617 -0.00001 -0.00017 -0.00000 -0.00017 3.09600 D72 -0.03161 0.00000 -0.00001 -0.00000 -0.00001 -0.03162 D73 2.84839 0.00000 0.00039 -0.00001 0.00038 2.84877 D74 -0.29265 0.00000 0.00038 -0.00000 0.00038 -0.29227 D75 -0.30767 -0.00000 0.00022 -0.00000 0.00021 -0.30746 D76 2.83447 -0.00000 0.00021 -0.00000 0.00021 2.83468 D77 3.12870 -0.00000 -0.00008 0.00000 -0.00008 3.12862 D78 -0.03684 0.00000 -0.00002 0.00000 -0.00001 -0.03686 D79 -0.01344 -0.00000 -0.00007 -0.00000 -0.00007 -0.01351 D80 3.10420 -0.00000 -0.00001 -0.00000 -0.00001 3.10419 D81 -3.13203 -0.00000 0.00002 -0.00000 0.00002 -3.13201 D82 0.00303 0.00000 0.00009 -0.00000 0.00009 0.00312 D83 0.01010 0.00000 0.00001 0.00000 0.00002 0.01012 D84 -3.13802 0.00000 0.00008 0.00000 0.00009 -3.13794 D85 0.00693 0.00000 0.00006 0.00000 0.00006 0.00699 D86 3.13731 0.00000 0.00004 -0.00000 0.00004 3.13735 D87 -3.11091 0.00000 -0.00000 0.00000 -0.00000 -3.11091 D88 0.01947 -0.00000 -0.00002 0.00000 -0.00002 0.01945 D89 3.14115 0.00000 0.00004 -0.00000 0.00004 3.14119 D90 0.00304 -0.00000 0.00001 -0.00000 0.00001 0.00305 D91 0.01066 0.00000 0.00006 -0.00000 0.00006 0.01072 D92 -3.12745 0.00000 0.00003 0.00000 0.00003 -3.12742 D93 3.13875 -0.00000 -0.00010 0.00000 -0.00010 3.13866 D94 -0.00075 -0.00000 -0.00008 0.00000 -0.00008 -0.00083 D95 -0.00633 -0.00000 -0.00006 0.00000 -0.00006 -0.00639 D96 3.13735 -0.00000 -0.00004 -0.00000 -0.00004 3.13730 D97 -0.00032 0.00000 0.00005 -0.00000 0.00005 -0.00027 D98 -3.13531 -0.00000 -0.00002 -0.00000 -0.00002 -3.13534 D99 3.13917 0.00000 0.00003 0.00000 0.00003 3.13920 D100 0.00418 -0.00000 -0.00004 -0.00000 -0.00004 0.00414 D101 -3.09786 -0.00000 -0.00012 0.00000 -0.00012 -3.09797 D102 0.02900 -0.00000 -0.00017 0.00000 -0.00017 0.02883 D103 -0.00081 0.00000 0.00006 0.00000 0.00006 -0.00075 D104 3.12605 0.00000 0.00001 0.00000 0.00001 3.12606 D105 -0.03509 0.00000 0.00011 -0.00000 0.00011 -0.03498 D106 3.09506 -0.00000 0.00003 -0.00000 0.00002 3.09508 D107 -3.13106 -0.00000 -0.00008 -0.00000 -0.00008 -3.13113 D108 -0.00091 -0.00000 -0.00016 -0.00000 -0.00016 -0.00107 D109 3.14137 0.00000 0.00006 -0.00000 0.00006 3.14142 D110 0.00218 0.00000 0.00006 0.00000 0.00006 0.00224 D111 0.01467 0.00000 0.00011 -0.00000 0.00011 0.01478 D112 -3.12451 0.00000 0.00011 0.00000 0.00011 -3.12440 D113 -3.14096 -0.00000 -0.00008 -0.00000 -0.00008 -3.14104 D114 -0.00139 -0.00000 -0.00009 0.00000 -0.00009 -0.00148 D115 -0.00178 -0.00000 -0.00008 -0.00000 -0.00008 -0.00185 D116 3.13779 -0.00000 -0.00009 -0.00000 -0.00009 3.13771 D117 0.00005 0.00000 -0.00002 -0.00000 -0.00002 0.00003 D118 3.14152 0.00000 0.00002 0.00000 0.00002 3.14154 D119 -3.13949 -0.00000 -0.00001 -0.00000 -0.00001 -3.13950 D120 0.00198 0.00000 0.00003 0.00000 0.00003 0.00201 D121 3.13164 0.00000 0.00006 0.00000 0.00006 3.13170 D122 0.00130 0.00000 0.00014 0.00000 0.00014 0.00144 D123 -0.00983 0.00000 0.00002 -0.00000 0.00002 -0.00981 D124 -3.14018 0.00000 0.00010 0.00000 0.00011 -3.14007 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001477 0.000006 NO RMS Displacement 0.000303 0.000004 NO Predicted change in Energy=-2.360820D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959865 6.679551 2 9 0 -2.064865 10.775467 2.823053 3 9 0 2.419951 9.554916 0.018263 4 8 0 1.044855 8.400301 4.454236 5 7 0 1.092561 11.115116 5.123304 6 7 0 2.056463 10.808947 6.015560 7 7 0 2.800390 12.353836 4.535346 8 7 0 -0.522653 7.364122 6.467372 9 7 0 3.819498 4.317037 11.938809 10 6 0 3.054240 11.580020 5.621915 11 6 0 1.557296 12.026502 4.245358 12 6 0 -0.153845 10.397629 5.125035 13 6 0 -0.095300 9.165687 4.178131 14 6 0 -1.388807 8.304639 4.352357 15 6 0 -1.360943 7.081316 3.429144 16 6 0 -1.512523 7.859439 5.780979 17 6 0 -2.201511 7.289060 8.044136 18 6 0 -0.883915 7.042020 7.755054 19 6 0 3.024891 4.784673 11.230610 20 6 0 0.118503 6.472684 8.662163 21 6 0 -0.083094 6.450249 10.049402 22 6 0 0.864721 5.895770 10.894656 23 6 0 2.044316 5.357270 10.361276 24 6 0 2.261035 5.385455 8.977206 25 6 0 1.304641 5.938968 8.139585 26 6 0 0.032414 9.655124 2.744643 27 6 0 1.175279 9.360377 2.002064 28 6 0 1.310887 9.852729 0.711458 29 6 0 0.338012 10.644861 0.116707 30 6 0 -0.807300 10.946601 0.847593 31 6 0 -0.939698 10.451106 2.135428 32 1 0 4.000605 11.588785 6.144548 33 1 0 0.960597 12.413029 3.431091 34 1 0 0.909677 8.007571 5.336198 35 1 0 -2.252716 8.928879 4.106257 36 1 0 -2.738887 7.090515 8.960612 37 1 0 -0.979774 6.890247 10.475558 38 1 0 0.707538 5.883428 11.968450 39 1 0 3.177437 4.971014 8.569304 40 1 0 1.464460 5.958269 7.066825 41 1 0 1.957817 8.757770 2.446327 42 1 0 0.481258 11.014235 -0.893019 43 1 0 -1.600141 11.560979 0.433742 44 1 0 -0.963098 11.069054 4.832440 45 1 0 -0.321214 10.070216 6.152903 46 1 0 -0.468327 6.485589 3.631274 47 1 0 -2.245123 6.457315 3.585024 48 1 0 -1.336910 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865288 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395429 3.921206 5.500694 2.796453 0.000000 6 N 5.840061 5.213307 6.137776 3.043462 1.348691 7 N 7.584628 5.393877 5.327545 4.326538 2.190161 8 N 2.554907 5.224629 7.419535 2.753808 4.299463 9 N 9.349280 12.626720 13.095554 8.966076 10.005057 10 C 7.131227 5.889496 5.992019 3.938492 2.076760 11 C 6.573740 4.087553 4.972047 3.668182 1.348107 12 C 4.055705 3.015606 5.780460 2.424082 1.438165 13 C 4.017101 2.882155 4.876730 1.400715 2.470756 14 C 2.850329 2.983424 5.903746 2.437671 3.827574 15 C 3.743946 3.809148 5.661093 2.928890 5.016114 16 C 1.739058 4.190182 7.179686 2.931375 4.221188 17 C 1.716554 6.279603 9.534499 4.965997 5.832741 18 C 2.543372 6.297452 8.779984 4.057152 5.236667 19 C 8.189621 11.510094 12.199914 7.931744 9.005976 20 C 3.981884 7.574711 9.461175 4.720220 5.918149 21 C 4.704449 8.651881 10.794811 6.031654 6.885462 22 C 6.078540 9.876472 11.580329 6.912607 7.784728 23 C 6.764179 10.152193 11.168672 6.719529 7.841873 24 C 6.290059 9.254147 9.882931 5.570067 7.003350 25 C 4.972819 7.937935 8.959625 4.439307 5.994617 26 C 5.247966 2.379054 3.625400 2.349963 2.985551 27 C 6.423164 3.629744 2.350004 2.636647 3.581632 28 C 7.600530 4.087296 1.341356 4.023520 4.594091 29 C 7.836419 3.621489 2.352051 4.934758 5.084928 30 C 6.908815 2.348020 3.611057 4.787692 4.681834 31 C 5.576035 1.357955 4.070969 3.677108 3.674015 32 H 7.901679 6.963027 6.645785 4.664766 3.118336 33 H 6.786316 3.493528 4.684648 4.141970 2.136721 34 H 4.132463 4.777557 5.740701 0.974868 3.120193 35 H 2.848923 2.256498 6.239987 3.357746 4.123699 36 H 2.454828 7.190466 10.613788 6.028239 6.752950 37 H 4.430261 8.650617 11.314310 6.529602 7.126760 38 H 6.783471 10.735761 12.618208 7.931699 8.624084 39 H 7.116258 9.705299 9.731714 5.765562 7.346538 40 H 4.906161 7.326059 7.970637 3.600723 5.523464 41 H 6.566392 4.516082 2.597019 2.234499 3.670415 42 H 8.875731 4.510981 2.592022 5.978581 6.048141 43 H 7.343863 2.557696 4.511990 5.757627 5.425996 44 H 4.149690 2.310350 6.075684 3.361124 2.076645 45 H 3.449118 3.824343 6.738942 2.745948 2.037314 46 H 4.226702 4.648141 5.551286 2.575482 5.108331 47 H 3.521457 4.388569 6.639265 3.918504 5.933089 48 H 4.641974 3.486617 4.936549 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326984 6.298618 0.000000 9 N 8.963150 10.974516 7.620737 0.000000 10 C 1.321011 1.357889 5.593098 9.656070 0.000000 11 C 2.205725 1.317773 5.567882 11.123965 2.082089 12 C 2.418198 3.591934 3.337671 9.959346 3.454960 13 C 3.272084 4.321680 2.944297 9.953048 4.222927 14 C 4.572493 5.829139 2.471453 10.029041 5.663971 15 C 5.680093 6.807338 3.164417 10.338888 6.673861 16 C 4.635977 6.352356 1.302427 8.882451 5.892652 17 C 5.885157 7.936157 2.304428 7.762341 7.204333 18 C 5.085411 7.221913 1.375641 6.859405 6.375955 19 C 8.026611 10.107878 6.475112 1.162596 8.811077 20 C 5.437221 7.668839 2.454150 5.392642 6.629219 21 C 6.312514 8.577391 3.722810 4.832254 7.467266 22 C 7.026033 9.267916 4.866386 3.509040 8.056457 23 C 6.971813 9.135921 5.077329 2.592676 7.886958 24 C 6.182836 8.281266 4.238315 3.513035 7.089414 25 C 5.365950 7.508552 2.857685 4.836245 6.420376 26 C 4.015842 4.260442 4.406302 11.285826 4.595145 27 C 4.356948 4.244915 5.177546 11.452776 4.643343 28 C 5.440932 4.805859 6.533420 12.766771 5.489572 29 C 6.146256 5.339314 7.199648 13.853671 6.209648 30 C 5.909989 5.347453 6.670613 13.724921 6.173075 31 C 4.915329 4.834071 5.335647 12.505320 5.420477 32 H 2.098683 2.148337 6.197729 9.299708 1.081124 33 H 3.233185 2.146561 6.075400 12.087170 3.142762 34 H 3.102315 4.806890 1.935238 8.104416 4.176503 35 H 5.074359 6.119505 3.319104 10.931137 6.122871 36 H 6.745032 8.830013 3.347060 7.718436 8.053749 37 H 6.668322 8.912158 4.061905 5.638752 7.862893 38 H 7.843293 10.074585 5.828181 3.484071 8.845150 39 H 6.469904 8.421464 4.882188 3.491918 7.237489 40 H 4.998470 7.006881 2.506868 5.654739 6.018243 41 H 4.117825 4.243303 4.925828 10.643927 4.387664 42 H 7.088856 6.053103 8.276866 14.854364 7.027426 43 H 6.715132 6.067656 7.428275 14.636043 6.969990 44 H 3.253487 3.987828 4.073513 10.907036 4.125937 45 H 2.493579 4.192354 2.731741 9.149933 3.735659 46 H 5.545342 6.777772 2.969549 9.597042 6.505718 47 H 6.583908 7.818522 3.478093 10.542587 7.646848 48 H 6.031345 6.808136 4.165807 11.286733 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915490 2.550968 1.532847 0.000000 16 C 5.398734 2.952740 2.506776 1.501489 2.481850 17 C 7.141617 4.730464 4.785797 3.914220 4.695515 18 C 6.566775 4.325520 4.233941 3.664351 4.352310 19 C 10.168169 8.881875 8.869405 8.898385 9.239751 20 C 7.240385 5.290619 5.234932 4.919600 5.472082 21 C 8.214158 6.311593 6.468815 6.131881 6.771924 22 C 9.070761 7.388691 7.531647 7.326849 7.879909 23 C 9.062024 7.593112 7.570553 7.521995 7.913442 24 C 8.184689 6.767035 6.547793 6.575121 6.839274 25 C 7.230969 5.576232 5.297610 5.214802 5.531596 26 C 3.193876 2.500455 1.520115 2.535434 3.005740 27 C 3.505214 3.549002 2.527359 3.634970 3.696363 28 C 4.156255 4.682096 3.803579 4.789685 4.712243 29 C 4.521210 5.038491 4.344063 5.138023 5.153401 30 C 4.278119 4.361752 3.843316 4.427357 4.680957 31 C 3.628864 3.091629 2.556941 3.118300 3.634093 32 H 3.125424 4.440463 5.149236 6.560741 7.512449 33 H 1.080964 2.858892 3.495456 4.821546 5.815214 34 H 4.214398 2.624510 1.921544 2.517782 3.106529 35 H 4.912312 2.756881 2.171564 1.093883 2.160377 36 H 8.065654 5.686044 5.845256 4.953062 5.700522 37 H 8.463641 6.450735 6.754073 6.297729 7.059302 38 H 9.904827 8.243321 8.491575 8.262070 8.867542 39 H 8.432157 7.239378 6.898442 7.053105 7.174366 40 H 6.692738 5.108560 4.589655 4.584204 4.740977 41 H 3.752537 3.784670 2.716768 3.877909 3.845855 42 H 5.346537 6.082806 5.428270 6.192982 6.127206 43 H 4.971372 5.045135 4.692806 5.099408 5.394167 44 H 2.759303 1.091473 2.191803 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738427 4.175335 46 H 5.931439 4.199319 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175933 1.093366 48 H 5.771085 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729217 6.613686 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035191 2.501107 3.718732 1.401990 22 C 5.971347 4.412312 3.772097 2.452292 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454026 2.423172 25 C 4.145799 3.758318 2.480799 3.721034 1.401735 26 C 3.851059 6.218787 5.724701 10.231709 6.719552 27 C 4.874146 7.224936 6.535439 10.465381 7.335698 28 C 6.135544 8.525111 7.894903 11.801507 8.721250 29 C 6.577768 8.975228 8.533341 12.848345 9.512101 30 C 5.862269 8.192171 7.935026 12.667363 9.052102 31 C 4.509424 6.819351 6.573065 11.425794 7.716599 32 H 6.665942 7.782179 6.864790 8.550789 6.898086 33 H 5.689769 7.585128 7.137690 11.103406 7.959958 34 H 2.467150 4.186726 3.162298 7.043103 3.747516 35 H 2.120444 4.265973 4.329848 9.786930 5.693141 36 H 3.493606 1.080797 2.212836 6.609913 2.938617 37 H 4.823093 2.750182 2.726420 4.587035 2.160781 38 H 6.864262 5.083169 4.650566 2.668669 3.409651 39 H 6.173613 5.880665 4.631053 2.672180 3.408917 40 H 3.759026 4.020632 2.676386 4.598846 2.149727 41 H 4.895933 7.126892 6.261136 9.699886 6.873231 42 H 7.646578 10.047235 9.614123 13.865782 10.585782 43 H 6.504000 8.748088 8.633400 13.560296 9.826057 44 H 3.391640 5.112438 4.976440 9.814993 6.079742 45 H 2.538716 3.853195 3.471814 8.057078 4.408171 46 H 2.756636 4.808622 4.181853 8.534964 5.065015 47 H 2.706450 4.536230 4.425372 9.435347 5.600384 48 H 3.435117 5.728706 5.403585 10.204559 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415495 2.790307 2.412758 1.386606 0.000000 26 C 7.977723 9.013778 8.973984 7.876654 6.673364 27 C 8.649393 9.548725 9.308948 8.101326 7.027940 28 C 10.035799 10.934081 10.670804 9.443618 8.396109 29 C 10.790297 11.789634 11.654238 10.481785 9.351277 30 C 10.267177 11.368818 11.396599 10.316571 9.094494 31 C 8.909074 10.036488 10.125022 9.094803 7.838772 32 H 7.637344 8.050324 7.774293 7.037852 6.570299 33 H 8.969174 9.909019 9.949153 9.046399 8.012600 34 H 5.062127 5.946274 5.793349 4.686000 3.506293 35 H 6.794987 8.062291 8.387261 7.527015 6.153219 36 H 2.940857 4.260743 5.276839 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395988 3.875034 3.398652 2.147604 1.084772 41 H 8.203458 8.986666 8.614946 7.356415 6.386351 42 H 11.869500 12.856711 12.692657 11.500962 10.393471 43 H 10.994631 12.149110 12.260669 11.226601 9.971198 44 H 7.023138 8.176445 8.499237 7.738050 6.511347 45 H 5.323868 6.427804 6.746702 6.049106 4.863900 46 H 6.429776 7.408214 7.271822 6.102353 4.875149 47 H 6.816347 7.963490 8.094872 7.108443 5.797718 48 H 7.826362 8.919512 8.902285 7.776706 6.499641 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571799 5.487116 6.306103 7.116210 7.182345 33 H 2.989779 3.377409 3.751566 3.807777 3.456925 34 H 3.193773 3.607919 4.995378 5.875814 5.633248 35 H 2.757398 4.045364 5.007737 5.056972 4.096256 36 H 7.272937 8.300263 9.595783 10.015755 9.188118 37 H 8.272612 9.085477 10.457585 11.096822 10.448993 38 H 9.987998 10.565833 11.951538 12.777778 12.312754 39 H 8.109177 8.148853 9.437209 10.568883 10.545644 40 H 5.865045 6.108173 7.455273 8.457965 8.289945 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710930 3.937418 4.861373 4.910291 3.989771 45 H 3.451607 4.469098 5.685102 6.099218 5.399133 46 H 3.329085 3.690552 4.798809 5.504717 5.269194 47 H 4.014897 4.757382 5.694860 6.019747 5.451106 48 H 2.667905 3.212600 3.980622 4.301510 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463276 0.000000 33 H 3.023078 4.157388 0.000000 34 H 4.431251 4.799204 4.800009 0.000000 35 H 2.815201 7.094629 4.787539 3.516006 0.000000 36 H 7.817531 8.578193 8.520032 5.223925 5.213513 37 H 9.068577 8.101733 9.159185 5.588511 6.807672 38 H 10.966558 8.792794 10.751104 6.967037 8.935993 39 H 9.400903 7.095910 9.311241 4.981605 8.066602 40 H 7.091138 6.243824 7.425387 2.739067 5.604185 41 H 3.370405 5.085712 3.914732 3.164293 4.529154 42 H 3.392303 7.889440 4.569937 6.930131 6.067626 43 H 2.136291 7.998902 4.033295 6.554386 4.565213 44 H 2.766998 5.160435 2.733249 3.624050 2.602077 45 H 4.082610 4.580856 3.813145 2.537047 3.036793 46 H 4.264396 7.233983 6.100528 2.668725 3.062568 47 H 4.444754 8.478930 6.765417 3.927170 2.525940 48 H 3.092322 7.761382 5.618397 3.761693 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330160 0.000000 38 H 4.730962 2.467678 0.000000 39 H 6.296690 4.959805 4.299662 0.000000 40 H 4.747267 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751322 10.024763 7.301907 5.424907 42 H 11.084176 12.181397 13.848963 11.546665 9.480960 43 H 9.694809 11.092279 13.061756 11.508270 9.207602 44 H 6.002000 7.021929 8.977995 8.264036 6.083226 45 H 4.754681 5.406593 7.239345 6.639385 4.575150 46 H 5.824365 6.875285 8.441195 6.322158 3.977027 47 H 5.435227 7.019116 8.906704 7.513741 5.112043 48 H 6.733172 8.117072 9.917766 8.033317 5.644224 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423495 5.905087 4.471729 0.000000 45 H 4.544800 7.154031 6.047052 1.775758 0.000000 46 H 3.528893 6.471443 6.104490 4.764006 4.385181 47 H 4.924777 6.946333 6.032742 4.946491 4.832027 48 H 3.566276 5.209162 4.607175 4.432588 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343066 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705985068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162367988 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000623 -0.000037 0.000048 Rot= 1.000000 0.000002 -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(RAPFD) = -1794.24254069 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001106 -0.000000943 2 9 0.000000010 -0.000000595 -0.000000454 3 9 0.000001147 0.000001039 0.000000537 4 8 0.000000282 0.000000320 0.000000243 5 7 -0.000000877 0.000000205 0.000000199 6 7 -0.000000766 0.000000479 0.000000773 7 7 -0.000001044 0.000000754 0.000000887 8 7 -0.000000147 -0.000000336 -0.000000200 9 7 -0.000000194 0.000000453 0.000000672 10 6 -0.000000980 0.000000884 0.000000887 11 6 -0.000000587 0.000000569 0.000000671 12 6 -0.000000475 -0.000000024 0.000000134 13 6 0.000000039 -0.000000171 -0.000000137 14 6 0.000000295 -0.000000326 -0.000000516 15 6 0.000000925 -0.000000367 -0.000000551 16 6 0.000000325 -0.000000614 -0.000000554 17 6 -0.000000103 -0.000000987 -0.000000704 18 6 0.000000027 -0.000000628 -0.000000421 19 6 -0.000000240 0.000000356 0.000000449 20 6 -0.000000094 -0.000000338 -0.000000253 21 6 -0.000000606 -0.000000449 -0.000000598 22 6 -0.000000831 -0.000000131 0.000000060 23 6 -0.000000156 0.000000074 0.000000081 24 6 0.000000031 0.000000363 -0.000000114 25 6 -0.000000058 0.000000169 0.000000126 26 6 0.000000303 0.000000220 -0.000000049 27 6 0.000000557 0.000000473 0.000000366 28 6 0.000000741 0.000000737 0.000000375 29 6 0.000000641 0.000000473 0.000000110 30 6 0.000000328 -0.000000012 0.000000003 31 6 0.000000338 -0.000000118 -0.000000190 32 1 -0.000001112 0.000001067 0.000001162 33 1 -0.000000684 0.000000347 0.000000511 34 1 0.000000195 0.000000228 0.000000071 35 1 0.000000281 -0.000000737 -0.000000559 36 1 -0.000000431 -0.000001222 -0.000000897 37 1 -0.000000743 -0.000000811 -0.000000423 38 1 -0.000000808 -0.000000411 -0.000000001 39 1 0.000000336 0.000000606 0.000000472 40 1 0.000000391 0.000000187 0.000000206 41 1 0.000000690 0.000000777 0.000000409 42 1 0.000000868 0.000000544 0.000000267 43 1 0.000000382 -0.000000224 -0.000000228 44 1 -0.000000621 -0.000000391 -0.000000156 45 1 -0.000000636 -0.000000285 -0.000000048 46 1 0.000001055 -0.000000107 -0.000000400 47 1 0.000001172 -0.000000616 -0.000000839 48 1 0.000001122 -0.000000316 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000057 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 34 35 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -2.35D-08 DEPred=-2.36D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.38D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 ITU= 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00050 0.00294 0.00393 0.00451 Eigenvalues --- 0.00777 0.00905 0.01059 0.01337 0.01569 Eigenvalues --- 0.01770 0.01882 0.01943 0.02082 0.02094 Eigenvalues --- 0.02120 0.02155 0.02162 0.02182 0.02197 Eigenvalues --- 0.02206 0.02217 0.02235 0.02256 0.02288 Eigenvalues --- 0.02326 0.02336 0.02360 0.02392 0.02407 Eigenvalues --- 0.02500 0.02643 0.02920 0.03401 0.04537 Eigenvalues --- 0.04710 0.04964 0.05022 0.05400 0.05491 Eigenvalues --- 0.05607 0.05720 0.05927 0.06842 0.07145 Eigenvalues --- 0.07730 0.08268 0.08794 0.09132 0.12493 Eigenvalues --- 0.14312 0.14656 0.15377 0.15505 0.15770 Eigenvalues --- 0.15813 0.15929 0.15999 0.16007 0.16014 Eigenvalues --- 0.16023 0.16087 0.16133 0.17010 0.17633 Eigenvalues --- 0.18611 0.19928 0.20355 0.21271 0.22004 Eigenvalues --- 0.22281 0.22480 0.22819 0.23136 0.23826 Eigenvalues --- 0.23935 0.24098 0.24313 0.24782 0.24996 Eigenvalues --- 0.25286 0.25314 0.25675 0.26675 0.26930 Eigenvalues --- 0.27721 0.28961 0.29450 0.29776 0.29934 Eigenvalues --- 0.32978 0.34357 0.34596 0.36441 0.37433 Eigenvalues --- 0.37532 0.39660 0.40308 0.41518 0.42786 Eigenvalues --- 0.43625 0.44653 0.45178 0.45788 0.46304 Eigenvalues --- 0.46863 0.47023 0.47290 0.47629 0.48461 Eigenvalues --- 0.49035 0.49420 0.49509 0.49781 0.50211 Eigenvalues --- 0.50453 0.50987 0.51578 0.51825 0.52535 Eigenvalues --- 0.54411 0.55274 0.58193 0.59121 0.59562 Eigenvalues --- 0.61769 0.62098 0.62806 0.63250 0.64717 Eigenvalues --- 0.64977 0.66053 0.67709 0.72587 0.77923 Eigenvalues --- 0.80116 0.98090 1.43113 Eigenvalue 1 is 2.78D-07 Eigenvector: D75 D76 D73 D74 D18 1 0.38229 0.37356 0.35951 0.35078 -0.20802 D19 D15 D16 D17 D14 1 -0.20765 -0.20016 -0.19979 -0.19195 -0.18409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.09317435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.97999 0.02001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 -0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 -0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 0.00000 0.00000 1.84224 R7 2.54866 0.00000 -0.00000 -0.00000 -0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R18 2.93835 0.00000 -0.00000 -0.00000 -0.00000 2.93834 R19 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 0.00000 0.00000 2.95483 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 -0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 -0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 0.00000 1.56260 A2 1.86042 -0.00000 -0.00000 0.00001 0.00000 1.86043 A3 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 -0.00000 0.00000 0.00000 2.10059 A5 2.26117 0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 -0.00000 1.96358 A9 2.01515 0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94111 A16 1.91278 0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 -0.00000 0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 -0.00000 0.00001 0.00001 1.89900 A26 1.93037 0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 -0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 -0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 -0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 -0.00000 0.00001 0.00001 2.14705 A41 2.15505 0.00000 0.00000 -0.00001 -0.00001 2.15504 A42 1.92694 0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 -0.00000 0.00000 0.00000 2.11200 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 -0.00000 0.00000 0.00000 1.99047 A46 2.08318 0.00000 0.00000 -0.00000 0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 -0.00000 -0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07656 A51 2.10785 0.00000 0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09503 A53 2.08006 -0.00000 -0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 -0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 -0.00000 -0.00000 -0.00000 2.09784 A67 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 0.00000 2.09500 A77 2.12201 0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 -0.00000 -0.00000 -0.00000 3.14468 A85 3.14224 -0.00000 -0.00000 -0.00002 -0.00003 3.14221 D1 -0.00078 0.00000 -0.00000 0.00001 0.00001 -0.00078 D2 -3.14071 0.00000 0.00000 0.00001 0.00002 -3.14070 D3 0.00840 -0.00000 0.00000 -0.00001 -0.00000 0.00839 D4 -3.10463 -0.00000 -0.00000 0.00001 0.00001 -3.10463 D5 1.18929 -0.00000 -0.00000 0.00001 0.00001 1.18930 D6 -0.92880 0.00000 -0.00000 0.00001 0.00001 -0.92879 D7 -3.03232 -0.00000 -0.00000 0.00002 0.00001 -3.03231 D8 0.01233 -0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 -0.00000 -0.00001 0.00001 0.00000 3.04807 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 -0.00000 0.00001 0.00001 3.12940 D12 -3.03822 0.00000 0.00001 -0.00001 0.00000 -3.03822 D13 0.10633 0.00000 0.00001 0.00000 0.00001 0.10634 D14 -1.58724 -0.00000 0.00000 0.00001 0.00001 -1.58723 D15 2.55584 0.00000 0.00000 0.00001 0.00001 2.55585 D16 0.50357 -0.00000 0.00001 0.00001 0.00001 0.50358 D17 1.42501 0.00000 -0.00000 0.00002 0.00001 1.42502 D18 -0.71510 0.00000 -0.00000 0.00001 0.00001 -0.71509 D19 -2.76737 -0.00000 -0.00000 0.00001 0.00001 -2.76736 D20 -0.00606 0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 -0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 -0.00000 -0.00000 -0.00000 0.01046 D25 -3.13423 -0.00000 0.00000 -0.00001 -0.00001 -3.13424 D26 -0.00714 -0.00000 0.00000 -0.00001 -0.00001 -0.00715 D27 3.13277 -0.00000 -0.00000 -0.00002 -0.00002 3.13276 D28 0.01400 0.00000 -0.00000 0.00001 0.00001 0.01401 D29 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 -0.00001 -0.00001 0.88130 D31 3.00777 -0.00000 0.00000 -0.00001 -0.00001 3.00776 D32 -1.16144 -0.00000 0.00000 -0.00001 -0.00001 -1.16145 D33 3.01113 0.00000 -0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 0.00000 -0.00000 -0.00001 -0.00001 -1.14560 D35 0.96838 0.00000 -0.00000 -0.00001 -0.00001 0.96838 D36 -1.17290 -0.00000 -0.00000 -0.00000 -0.00001 -1.17290 D37 0.95356 -0.00000 -0.00000 -0.00001 -0.00001 0.95356 D38 3.06754 -0.00000 -0.00000 -0.00001 -0.00001 3.06753 D39 -1.02053 -0.00000 -0.00000 0.00001 0.00001 -1.02052 D40 1.09888 -0.00000 -0.00000 0.00001 0.00001 1.09889 D41 -3.11900 -0.00000 -0.00000 0.00001 0.00001 -3.11899 D42 3.14064 0.00000 -0.00000 0.00001 0.00001 3.14065 D43 -1.02313 0.00000 -0.00000 0.00001 0.00001 -1.02312 D44 1.04217 -0.00000 -0.00000 0.00001 0.00001 1.04218 D45 1.04568 0.00000 -0.00000 0.00001 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 -0.00000 0.00000 0.00000 -1.05278 D48 -0.04909 0.00000 -0.00000 0.00001 0.00001 -0.04908 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 -0.00000 0.00001 0.00001 2.02710 D51 -1.06780 -0.00000 0.00000 0.00000 0.00000 -1.06779 D52 -2.15167 -0.00000 -0.00000 0.00002 0.00002 -2.15166 D53 1.03663 -0.00000 0.00000 0.00001 0.00001 1.03664 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09733 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 -0.00000 -0.00000 -0.00002 -0.00002 2.33914 D64 -0.80060 -0.00000 0.00000 -0.00001 -0.00001 -0.80061 D65 -1.81223 -0.00000 -0.00000 -0.00002 -0.00002 -1.81225 D66 1.33120 0.00000 0.00000 -0.00002 -0.00001 1.33119 D67 0.27659 -0.00000 -0.00000 -0.00002 -0.00002 0.27657 D68 -2.86317 0.00000 0.00000 -0.00001 -0.00001 -2.86318 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 -0.00000 0.00001 0.00000 3.14129 D71 3.09600 0.00000 0.00000 -0.00001 -0.00001 3.09599 D72 -0.03162 -0.00000 0.00000 -0.00001 -0.00001 -0.03163 D73 2.84877 -0.00000 -0.00001 -0.00010 -0.00010 2.84867 D74 -0.29227 -0.00000 -0.00001 -0.00009 -0.00010 -0.29237 D75 -0.30746 -0.00000 -0.00000 -0.00010 -0.00011 -0.30757 D76 2.83468 -0.00000 -0.00000 -0.00010 -0.00010 2.83457 D77 3.12862 0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00001 -0.00001 -0.03687 D79 -0.01351 0.00000 0.00000 -0.00001 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00001 -0.00001 3.10418 D81 -3.13201 0.00000 -0.00000 0.00000 0.00000 -3.13201 D82 0.00312 -0.00000 -0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 -0.00000 0.00001 0.00001 -3.13793 D85 0.00699 -0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 0.00001 0.00001 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 -0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 -0.00000 0.00001 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.09797 0.00000 0.00000 -0.00001 -0.00001 -3.09798 D102 0.02883 -0.00000 0.00000 -0.00001 -0.00001 0.02883 D103 -0.00075 0.00000 -0.00000 0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 -0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 -0.00000 0.00001 0.00001 -0.03497 D106 3.09508 -0.00000 -0.00000 0.00001 0.00001 3.09509 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 -0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 -0.00000 0.00000 -0.00000 0.01478 D112 -3.12440 0.00000 -0.00000 0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 -0.00000 0.00000 -0.00000 0.00201 D121 3.13170 0.00000 -0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 -0.00000 0.00001 0.00000 0.00144 D123 -0.00981 0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-9.171236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959844 6.679536 2 9 0 -2.064867 10.775476 2.823048 3 9 0 2.419955 9.554922 0.018265 4 8 0 1.044859 8.400309 4.454233 5 7 0 1.092538 11.115113 5.123335 6 7 0 2.056439 10.808935 6.015587 7 7 0 2.800359 12.353860 4.535406 8 7 0 -0.522650 7.364102 6.467352 9 7 0 3.819505 4.317035 11.938793 10 6 0 3.054210 11.580026 5.621963 11 6 0 1.557267 12.026521 4.245409 12 6 0 -0.153863 10.397618 5.125045 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388803 8.304623 4.352342 15 6 0 -1.360914 7.081303 3.429126 16 6 0 -1.512525 7.859418 5.780961 17 6 0 -2.201503 7.289054 8.044125 18 6 0 -0.883910 7.042013 7.755038 19 6 0 3.024891 4.784680 11.230610 20 6 0 0.118509 6.472682 8.662149 21 6 0 -0.083032 6.450374 10.049397 22 6 0 0.864780 5.895899 10.894656 23 6 0 2.044316 5.357276 10.361269 24 6 0 2.260981 5.385336 8.977187 25 6 0 1.304589 5.938848 8.139562 26 6 0 0.032415 9.655134 2.744644 27 6 0 1.175282 9.360387 2.002066 28 6 0 1.310892 9.852737 0.711459 29 6 0 0.338017 10.644869 0.116709 30 6 0 -0.807295 10.946610 0.847593 31 6 0 -0.939697 10.451115 2.135427 32 1 0 4.000573 11.588788 6.144598 33 1 0 0.960566 12.413065 3.431151 34 1 0 0.909681 8.007561 5.336188 35 1 0 -2.252718 8.928853 4.106234 36 1 0 -2.738874 7.090509 8.960603 37 1 0 -0.979663 6.890475 10.475551 38 1 0 0.707644 5.883656 11.968458 39 1 0 3.177339 4.970800 8.569281 40 1 0 1.464364 5.958057 7.066793 41 1 0 1.957818 8.757779 2.446332 42 1 0 0.481263 11.014242 -0.893018 43 1 0 -1.600135 11.560987 0.433739 44 1 0 -0.963116 11.069041 4.832451 45 1 0 -0.321240 10.070191 6.152908 46 1 0 -0.468291 6.485588 3.631262 47 1 0 -2.245086 6.457289 3.584998 48 1 0 -1.336875 7.394321 2.382011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865297 0.000000 3 F 8.733363 5.428646 0.000000 4 O 4.635853 4.239408 4.785586 0.000000 5 N 5.395408 3.921210 5.500725 2.796450 0.000000 6 N 5.840039 5.213309 6.137798 3.043453 1.348690 7 N 7.584607 5.393876 5.327601 4.326539 2.190161 8 N 2.554908 5.224640 7.419524 2.753808 4.299453 9 N 9.349277 12.626722 13.095541 8.966071 10.005033 10 C 7.131205 5.889498 5.992058 3.938488 2.076760 11 C 6.573719 4.087552 4.972100 3.668185 1.348107 12 C 4.055688 3.015610 5.780474 2.424080 1.438165 13 C 4.017097 2.882162 4.876730 1.400715 2.470755 14 C 2.850333 2.983441 5.903736 2.437672 3.827576 15 C 3.743959 3.809173 5.661072 2.928884 5.016114 16 C 1.739057 4.190194 7.179680 2.931379 4.221182 17 C 1.716554 6.279606 9.534488 4.965992 5.832705 18 C 2.543369 6.297455 8.779971 4.057146 5.236635 19 C 8.189616 11.510099 12.199911 7.931745 9.005952 20 C 3.981881 7.574712 9.461162 4.720215 5.918116 21 C 4.704447 8.651838 10.794756 6.031604 6.885335 22 C 6.078537 9.876435 11.580281 6.912565 7.784614 23 C 6.764173 10.152195 11.168665 6.719527 7.841844 24 C 6.290052 9.254188 9.882965 5.570110 7.003412 25 C 4.972811 7.937980 8.959659 4.439358 5.994690 26 C 5.247964 2.379056 3.625401 2.349962 2.985560 27 C 6.423160 3.629746 2.350005 2.636642 3.581652 28 C 7.600526 4.087298 1.341355 4.023515 4.594118 29 C 7.836417 3.621489 2.352051 4.934753 5.084952 30 C 6.908817 2.348020 3.611056 4.787690 4.681852 31 C 5.576037 1.357955 4.070970 3.677108 3.674026 32 H 7.901657 6.963027 6.645820 4.664760 3.118336 33 H 6.786299 3.493527 4.684718 4.141982 2.136723 34 H 4.132464 4.777569 5.740693 0.974869 3.120196 35 H 2.848928 2.256517 6.239978 3.357749 4.123708 36 H 2.454830 7.190470 10.613777 6.028232 6.752909 37 H 4.430258 8.650532 11.314217 6.529515 7.126556 38 H 6.783470 10.735700 12.618135 7.931635 8.623920 39 H 7.116250 9.705369 9.731787 5.765642 7.346668 40 H 4.906149 7.326143 7.970718 3.600840 5.523632 41 H 6.566383 4.516084 2.597020 2.234490 3.670433 42 H 8.875729 4.510979 2.592022 5.978576 6.048168 43 H 7.343868 2.557695 4.511989 5.757626 5.426012 44 H 4.149675 2.310354 6.075699 3.361123 2.076644 45 H 3.449093 3.824347 6.738953 2.745948 2.037314 46 H 4.226714 4.648162 5.551264 2.575473 5.108324 47 H 3.521477 4.388597 6.639241 3.918499 5.933088 48 H 4.641988 3.486645 4.936524 3.313423 5.221225 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326970 6.298610 0.000000 9 N 8.963121 10.974487 7.620735 0.000000 10 C 1.321010 1.357890 5.593088 9.656038 0.000000 11 C 2.205724 1.317774 5.567875 11.123941 2.082090 12 C 2.418198 3.591933 3.337665 9.959333 3.454960 13 C 3.272078 4.321682 2.944295 9.953041 4.222926 14 C 4.572489 5.829143 2.471450 10.029037 5.663971 15 C 5.680082 6.807342 3.164408 10.338876 6.673857 16 C 4.635969 6.352353 1.302429 8.882450 5.892646 17 C 5.885117 7.936119 2.304429 7.762337 7.204293 18 C 5.085376 7.221883 1.375640 6.859405 6.375921 19 C 8.026581 10.107851 6.475113 1.162596 8.811044 20 C 5.437182 7.668805 2.454149 5.392642 6.629181 21 C 6.312370 8.577248 3.722796 4.832262 7.467114 22 C 7.025902 9.267783 4.866375 3.509050 8.056315 23 C 6.971778 9.135889 5.077328 2.592678 7.886922 24 C 6.182907 8.281345 4.238324 3.513030 7.089494 25 C 5.366032 7.508638 2.857698 4.836242 6.420465 26 C 4.015844 4.260454 4.406299 11.285820 4.595152 27 C 4.356958 4.244947 5.177539 11.452767 4.643364 28 C 5.440949 4.805903 6.533413 12.766760 5.489602 29 C 6.146272 5.339351 7.199642 13.853661 6.209674 30 C 5.910000 5.347475 6.670613 13.724914 6.173091 31 C 4.915334 4.834083 5.335649 12.505316 5.420485 32 H 2.098683 2.148336 6.197717 9.299671 1.081123 33 H 3.233184 2.146561 6.075399 12.087151 3.142763 34 H 3.102312 4.806895 1.935237 8.104410 4.176504 35 H 5.074364 6.119514 3.319105 10.931137 6.122878 36 H 6.744987 8.829968 3.347059 7.718427 8.053702 37 H 6.668098 8.911928 4.061877 5.638766 7.862655 38 H 7.843105 10.074387 5.828166 3.484087 8.844943 39 H 6.470054 8.421630 4.882205 3.491905 7.237660 40 H 4.998660 7.007075 2.506894 5.654735 6.018445 41 H 4.117834 4.243337 4.925816 10.643915 4.387686 42 H 7.088875 6.053146 8.276860 14.854353 7.027456 43 H 6.715143 6.067674 7.428278 14.636039 6.970005 44 H 3.253488 3.987824 4.073510 10.907023 4.125936 45 H 2.493583 4.192354 2.731732 9.149921 3.735661 46 H 5.545323 6.777771 2.969537 9.597025 6.505706 47 H 6.583898 7.818526 3.478083 10.542574 7.646843 48 H 6.031339 6.808145 4.165800 11.286720 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520923 0.000000 13 C 3.304523 1.554904 0.000000 14 C 4.747977 2.550054 1.563627 0.000000 15 C 5.799765 3.915490 2.550970 1.532846 0.000000 16 C 5.398730 2.952735 2.506777 1.501489 2.481850 17 C 7.141582 4.730436 4.785787 3.914221 4.695527 18 C 6.566747 4.325496 4.233930 3.664347 4.352309 19 C 10.168147 8.881861 8.869402 8.898385 9.239746 20 C 7.240355 5.290596 5.234923 4.919597 5.472078 21 C 8.214029 6.311496 6.468759 6.131860 6.771930 22 C 9.070643 7.388608 7.531600 7.326832 7.879914 23 C 9.061997 7.593094 7.570546 7.521992 7.913436 24 C 8.184759 6.767085 6.547829 6.575131 6.839255 25 C 7.231047 5.576291 5.297653 5.214814 5.531574 26 C 3.193892 2.500458 1.520115 2.535435 3.005742 27 C 3.505249 3.549010 2.527359 3.634964 3.696351 28 C 4.156301 4.682108 3.803580 4.789680 4.712229 29 C 4.521249 5.038503 4.344064 5.138020 5.153395 30 C 4.278144 4.361762 3.843319 4.427359 4.680962 31 C 3.628877 3.091635 2.556944 3.118306 3.634104 32 H 3.125425 4.440464 5.149233 6.560739 7.512440 33 H 1.080964 2.858891 3.495467 4.821558 5.815235 34 H 4.214405 2.624515 1.921548 2.517782 3.106516 35 H 4.912321 2.756889 2.171568 1.093884 2.160378 36 H 8.065612 5.686014 5.845245 4.953064 5.700536 37 H 8.463431 6.450574 6.753976 6.297690 7.059311 38 H 9.904653 8.243200 8.491505 8.262046 8.867553 39 H 8.432302 7.239477 6.898512 7.053127 7.174340 40 H 6.692914 5.108693 4.589752 4.584231 4.740938 41 H 3.752572 3.784676 2.716766 3.877898 3.845834 42 H 5.346580 6.082819 5.428271 6.192978 6.127197 43 H 4.971392 5.045145 4.692809 5.099414 5.394177 44 H 2.759296 1.091472 2.191801 2.837908 4.246130 45 H 3.315805 1.091662 2.183786 2.738423 4.175328 46 H 5.931442 4.199313 2.760638 2.162449 1.092021 47 H 6.775719 4.719232 3.508391 2.175932 1.093366 48 H 5.771099 4.235982 2.811635 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227170 1.371369 0.000000 19 C 7.729219 6.613680 5.696830 0.000000 20 C 3.589505 2.535916 1.466912 4.230059 0.000000 21 C 4.716820 3.035196 2.501105 3.718735 1.401989 22 C 5.971337 4.412313 3.772095 2.452295 2.423570 23 C 6.315937 5.208446 4.266766 1.430086 2.799978 24 C 5.529583 4.940497 3.758799 2.454029 2.423171 25 C 4.145807 3.758304 2.480798 3.721037 1.401736 26 C 3.851059 6.218779 5.724692 10.231707 6.719544 27 C 4.874142 7.224927 6.535428 10.465379 7.335687 28 C 6.135540 8.525102 7.894892 11.801505 8.721239 29 C 6.577766 8.975221 8.533332 12.848342 9.512091 30 C 5.862272 8.192167 7.935020 12.667362 9.052095 31 C 4.509428 6.819347 6.573059 11.425794 7.716594 32 H 6.665935 7.782138 6.864755 8.550751 6.898045 33 H 5.689770 7.585097 7.137667 11.103389 7.959934 34 H 2.467154 4.186722 3.162291 7.043101 3.747508 35 H 2.120446 4.265976 4.329847 9.786933 5.693141 36 H 3.493605 1.080796 2.212833 6.609899 2.938609 37 H 4.823066 2.750198 2.726412 4.587040 2.160777 38 H 6.864248 5.083176 4.650564 2.668670 3.409650 39 H 6.173627 5.880649 4.631054 2.672181 3.408918 40 H 3.759043 4.020611 2.676384 4.598851 2.149727 41 H 4.895926 7.126878 6.261121 9.699881 6.873217 42 H 7.646575 10.047227 9.614113 13.865779 10.585772 43 H 6.504005 8.748088 8.633396 13.560296 9.826053 44 H 3.391637 5.112412 4.976419 9.814980 6.079722 45 H 2.538705 3.853157 3.471784 8.057063 4.408145 46 H 2.756636 4.808632 4.181851 8.534957 5.065010 47 H 2.706449 4.536248 4.425374 9.435341 5.600382 48 H 3.435117 5.728717 5.403583 10.204554 6.512119 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788967 2.426260 1.401219 0.000000 25 C 2.415496 2.790309 2.412759 1.386606 0.000000 26 C 7.977670 9.013733 8.973979 7.876691 6.673405 27 C 8.649339 9.548678 9.308942 8.101363 7.027980 28 C 10.035745 10.934033 10.670797 9.443654 8.396146 29 C 10.790244 11.789587 11.654232 10.481820 9.351314 30 C 10.267127 11.368773 11.396595 10.316607 9.094534 31 C 8.909024 10.036445 10.125018 9.094841 7.838814 32 H 7.637184 8.050170 7.774252 7.037937 6.570391 33 H 8.969055 9.908912 9.949131 9.046467 8.012676 34 H 5.062079 5.946234 5.793345 4.686037 3.506341 35 H 6.794967 8.062276 8.387260 7.527030 6.153235 36 H 2.940874 4.260748 5.276824 5.282654 4.283693 37 H 1.085929 2.137007 3.392375 3.874572 3.402976 38 H 2.151543 1.085307 2.155650 3.407181 3.875543 39 H 3.874262 3.407507 2.155070 1.085329 2.151504 40 H 3.395988 3.875036 3.398655 2.147606 1.084772 41 H 8.203401 8.986617 8.614937 7.356450 6.386388 42 H 11.869446 12.856663 12.692650 11.500996 10.393507 43 H 10.994583 12.149067 12.260666 11.226638 9.971238 44 H 7.023045 8.176365 8.499220 7.738097 6.511402 45 H 5.323762 6.427717 6.746683 6.049156 4.863960 46 H 6.429784 7.408219 7.271814 6.102327 4.875120 47 H 6.816376 7.963513 8.094866 7.108406 5.797675 48 H 7.826363 8.919512 8.902279 7.776692 6.499625 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430119 1.388412 0.000000 30 C 2.443733 2.789180 2.387845 1.391754 0.000000 31 C 1.396328 2.383403 2.729632 2.396939 1.386205 32 H 5.571803 5.487132 6.306129 7.116232 7.182358 33 H 2.989806 3.377459 3.751630 3.807835 3.456963 34 H 3.193774 3.607915 4.995374 5.875811 5.633250 35 H 2.757398 4.045359 5.007731 5.056968 4.096258 36 H 7.272929 8.300253 9.595774 10.015748 9.188115 37 H 8.272518 9.085384 10.457491 11.096728 10.448901 38 H 9.987929 10.565762 11.951466 12.777705 12.312684 39 H 8.109249 8.148928 9.437282 10.568954 10.545714 40 H 5.865136 6.108263 7.455357 8.458046 8.290027 41 H 2.145090 1.082991 2.151099 3.407640 3.872053 42 H 3.909121 3.405644 2.147493 1.084667 2.166721 43 H 3.411420 3.873659 3.386640 2.167075 1.085049 44 H 2.710932 3.937426 4.861387 4.910305 3.989783 45 H 3.451609 4.469104 5.685112 6.099227 5.399141 46 H 3.329087 3.690539 4.798795 5.504711 5.269199 47 H 4.014899 4.757370 5.694846 6.019740 5.451112 48 H 2.667907 3.212585 3.980605 4.301502 3.905592 31 32 33 34 35 31 C 0.000000 32 H 6.463282 0.000000 33 H 3.023102 4.157388 0.000000 34 H 4.431255 4.799202 4.800023 0.000000 35 H 2.815206 7.094634 4.787552 3.516011 0.000000 36 H 7.817528 8.578144 8.519994 5.223918 5.213517 37 H 9.068485 8.101485 9.158988 5.588430 6.807632 38 H 10.966490 8.792569 10.750943 6.966979 8.935969 39 H 9.400974 7.096096 9.311379 4.981675 8.066629 40 H 7.091223 6.244032 7.425553 2.739184 5.604216 41 H 3.370406 5.085729 3.914779 3.164283 4.529145 42 H 3.392303 7.889467 4.569997 6.930128 6.067620 43 H 2.136291 7.998914 4.033324 6.554390 4.565218 44 H 2.767005 5.160435 2.733239 3.624056 2.602089 45 H 4.082614 4.580859 3.813141 2.537054 3.036797 46 H 4.264405 7.233966 6.100546 2.668704 3.062568 47 H 4.444765 8.478921 6.765437 3.927157 2.525940 48 H 3.092336 7.761377 5.618426 3.761680 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330215 0.000000 38 H 4.730980 2.467684 0.000000 39 H 6.296656 4.959807 4.299663 0.000000 40 H 4.747228 4.296778 4.960291 2.483230 0.000000 41 H 8.202100 8.751228 10.024690 7.301983 5.424998 42 H 11.084169 12.181302 13.848889 11.546736 9.481038 43 H 9.694809 11.092190 13.061688 11.508340 9.207681 44 H 6.001973 7.021771 8.977876 8.264129 6.083346 45 H 4.754642 5.406419 7.239220 6.639481 4.575283 46 H 5.824376 6.875298 8.441208 6.322123 3.976973 47 H 5.435249 7.019165 8.906744 7.513683 5.111962 48 H 6.733185 8.117072 9.917769 8.033299 5.644199 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528128 0.000000 44 H 4.423500 5.905102 4.471742 0.000000 45 H 4.544803 7.154042 6.047061 1.775757 0.000000 46 H 3.528869 6.471435 6.104499 4.764006 4.385169 47 H 4.924755 6.946324 6.032755 4.946498 4.832019 48 H 3.566253 5.209152 4.607187 4.432597 4.734074 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772248 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343061 0.0740528 0.0660923 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704403410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2160786864 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000069 0.000015 -0.000028 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(RAPFD) = -1794.24254069 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000339 -0.000001111 2 9 0.000000264 -0.000000995 -0.000000025 3 9 0.000001552 0.000000942 0.000000385 4 8 0.000000314 -0.000000297 0.000001216 5 7 -0.000001497 0.000000766 -0.000001234 6 7 -0.000000519 0.000000351 0.000001948 7 7 -0.000002286 0.000000854 0.000001160 8 7 -0.000001307 0.000000489 -0.000000714 9 7 -0.000000262 0.000000732 0.000001482 10 6 -0.000001071 0.000000574 -0.000000274 11 6 0.000001001 0.000000763 0.000001305 12 6 -0.000000540 0.000000517 0.000000880 13 6 -0.000000243 -0.000001583 -0.000000796 14 6 -0.000000275 0.000000452 -0.000000583 15 6 0.000000636 -0.000000233 -0.000000952 16 6 0.000001795 -0.000001224 -0.000000859 17 6 -0.000000485 -0.000001059 -0.000000982 18 6 0.000000802 -0.000001202 0.000000130 19 6 -0.000000944 0.000000320 -0.000002022 20 6 0.000000400 -0.000000274 -0.000001015 21 6 -0.000000662 -0.000000689 -0.000000314 22 6 0.000000009 -0.000000494 -0.000000108 23 6 0.000000030 0.000000179 0.000000531 24 6 -0.000000194 0.000000408 0.000000841 25 6 0.000000173 0.000000111 0.000000815 26 6 0.000000074 0.000000550 -0.000000438 27 6 0.000000229 0.000000490 0.000000698 28 6 0.000000410 0.000000775 0.000000859 29 6 0.000000807 0.000000500 -0.000000262 30 6 -0.000000234 -0.000000007 0.000000383 31 6 0.000001001 -0.000000247 -0.000000144 32 1 -0.000000931 0.000001072 0.000001350 33 1 -0.000000780 0.000000044 0.000000312 34 1 0.000000121 0.000000893 -0.000000596 35 1 0.000000915 -0.000000946 -0.000000473 36 1 -0.000000662 -0.000001346 -0.000000423 37 1 -0.000001062 -0.000000748 -0.000000230 38 1 -0.000000950 -0.000000399 0.000000077 39 1 0.000000216 0.000000740 0.000000476 40 1 0.000000434 0.000000183 0.000000213 41 1 0.000000623 0.000000925 0.000000215 42 1 0.000000944 0.000000587 0.000000134 43 1 0.000000412 -0.000000251 -0.000000168 44 1 -0.000000745 -0.000000351 -0.000000230 45 1 -0.000000696 -0.000000264 0.000000053 46 1 0.000001099 -0.000000237 -0.000000431 47 1 0.000001289 -0.000000613 -0.000000903 48 1 0.000001165 -0.000000418 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002286 RMS 0.000000784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001578 RMS 0.000000350 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 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 DE= 1.37D-10 DEPred=-9.17D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00101 0.00308 0.00385 0.00461 Eigenvalues --- 0.00632 0.00918 0.00961 0.01319 0.01581 Eigenvalues --- 0.01745 0.01883 0.01929 0.01988 0.02094 Eigenvalues --- 0.02116 0.02155 0.02162 0.02181 0.02185 Eigenvalues --- 0.02204 0.02219 0.02227 0.02259 0.02266 Eigenvalues --- 0.02284 0.02337 0.02355 0.02368 0.02418 Eigenvalues --- 0.02495 0.02672 0.03334 0.03809 0.04565 Eigenvalues --- 0.04706 0.04832 0.05215 0.05363 0.05486 Eigenvalues --- 0.05603 0.05718 0.05942 0.06484 0.06933 Eigenvalues --- 0.07427 0.07673 0.08609 0.09034 0.12461 Eigenvalues --- 0.13532 0.14351 0.14446 0.15558 0.15590 Eigenvalues --- 0.15777 0.15907 0.15998 0.16005 0.16012 Eigenvalues --- 0.16018 0.16067 0.16098 0.17121 0.17688 Eigenvalues --- 0.18483 0.19635 0.20075 0.21660 0.21870 Eigenvalues --- 0.22094 0.22330 0.22746 0.22868 0.23726 Eigenvalues --- 0.23852 0.24074 0.24155 0.24384 0.24856 Eigenvalues --- 0.25011 0.25375 0.25731 0.26202 0.26734 Eigenvalues --- 0.27151 0.28288 0.28674 0.29522 0.29696 Eigenvalues --- 0.31914 0.33071 0.34600 0.35471 0.36624 Eigenvalues --- 0.37559 0.39428 0.40242 0.41327 0.41630 Eigenvalues --- 0.42980 0.44076 0.44779 0.45231 0.46079 Eigenvalues --- 0.46396 0.46923 0.47270 0.47365 0.47644 Eigenvalues --- 0.48579 0.49082 0.49354 0.49719 0.50001 Eigenvalues --- 0.50301 0.50352 0.51449 0.51688 0.52176 Eigenvalues --- 0.53709 0.55210 0.55665 0.58259 0.59446 Eigenvalues --- 0.60681 0.62012 0.62185 0.62802 0.63646 Eigenvalues --- 0.64967 0.65979 0.67712 0.68593 0.74523 Eigenvalues --- 0.78040 0.88032 1.40013 Eigenvalue 1 is 1.92D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.41259 0.40705 0.40258 0.30959 0.30405 D68 D58 D6 D5 D57 1 0.29958 -0.10837 -0.10672 -0.10403 -0.10104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.46454184D-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 -0.93589. Iteration 1 RMS(Cart)= 0.00027279 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 3.28634 0.00000 0.00000 0.00001 0.00001 3.28635 R2 3.24382 0.00000 0.00000 0.00001 0.00001 3.24382 R3 2.56616 -0.00000 -0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00002 -0.00002 2.64695 R6 1.84224 -0.00000 -0.00000 -0.00006 -0.00007 1.84217 R7 2.54865 0.00000 0.00000 -0.00001 -0.00001 2.54865 R8 2.54755 -0.00000 -0.00000 -0.00001 -0.00001 2.54754 R9 2.71774 0.00000 0.00000 -0.00002 -0.00002 2.71772 R10 2.49635 0.00000 0.00000 -0.00001 -0.00001 2.49633 R11 2.56604 -0.00000 -0.00000 0.00002 0.00002 2.56606 R12 2.49023 -0.00000 -0.00000 0.00001 0.00001 2.49024 R13 2.46123 -0.00000 -0.00000 -0.00001 -0.00001 2.46122 R14 2.59958 0.00000 0.00000 -0.00001 -0.00001 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00001 0.00001 2.04304 R17 2.04273 0.00000 0.00000 0.00002 0.00002 2.04274 R18 2.93834 0.00000 0.00000 0.00002 0.00003 2.93837 R19 2.06258 0.00000 0.00000 0.00000 0.00001 2.06259 R20 2.06294 0.00000 0.00000 -0.00001 -0.00001 2.06294 R21 2.95483 -0.00000 -0.00000 0.00001 0.00000 2.95483 R22 2.87260 -0.00000 -0.00000 -0.00001 -0.00001 2.87259 R23 2.89666 0.00000 0.00000 -0.00001 -0.00001 2.89665 R24 2.83740 -0.00000 -0.00000 -0.00002 -0.00002 2.83739 R25 2.06714 -0.00000 -0.00000 -0.00003 -0.00003 2.06711 R26 2.06362 0.00000 0.00000 -0.00001 -0.00001 2.06361 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00001 -0.00001 2.77206 R32 2.70247 -0.00000 -0.00000 0.00002 0.00001 2.70248 R33 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64937 R34 2.64890 -0.00000 -0.00000 -0.00001 -0.00001 2.64888 R35 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 0.00001 0.00001 2.64962 R38 2.05093 0.00000 0.00000 0.00001 0.00001 2.05094 R39 2.64792 -0.00000 -0.00000 0.00001 0.00001 2.64792 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 -0.00000 0.00001 0.00001 2.05098 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 -0.00001 -0.00002 2.63508 R44 2.63868 -0.00000 -0.00000 -0.00001 -0.00001 2.63867 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 -0.00001 -0.00001 2.04655 R47 2.62372 0.00000 0.00000 0.00001 0.00001 2.62373 R48 2.63003 0.00000 0.00000 0.00001 0.00001 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04973 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 -0.00000 0.00000 0.00000 2.05045 A1 1.56260 0.00000 -0.00000 -0.00001 -0.00001 1.56259 A2 1.86043 -0.00000 -0.00000 0.00002 0.00002 1.86045 A3 1.91552 -0.00000 -0.00000 0.00000 -0.00000 1.91552 A4 2.10059 -0.00000 -0.00000 -0.00002 -0.00002 2.10057 A5 2.26117 0.00000 0.00000 0.00002 0.00002 2.26119 A6 1.78255 -0.00000 -0.00000 0.00001 0.00001 1.78256 A7 1.78328 0.00000 0.00000 -0.00001 -0.00001 1.78326 A8 1.96358 0.00000 0.00000 0.00000 0.00001 1.96359 A9 2.01515 0.00000 0.00000 -0.00001 -0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 0.00002 0.00002 2.11983 A11 2.14820 -0.00000 0.00000 -0.00002 -0.00002 2.14818 A12 1.92817 0.00000 0.00000 0.00001 0.00001 1.92818 A13 2.14363 -0.00000 -0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 -0.00001 -0.00001 2.21137 A15 1.94111 -0.00000 -0.00000 -0.00002 -0.00002 1.94108 A16 1.91278 0.00000 0.00000 0.00002 0.00002 1.91280 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 -0.00000 -0.00000 0.00001 0.00001 1.93056 A19 1.91935 0.00000 0.00000 -0.00001 -0.00000 1.91934 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00002 -0.00002 1.92146 A22 1.92890 0.00000 0.00000 0.00001 0.00001 1.92891 A23 1.86861 0.00000 0.00000 0.00001 0.00001 1.86862 A24 1.91484 0.00000 -0.00000 0.00001 0.00001 1.91484 A25 1.89900 -0.00000 -0.00001 -0.00002 -0.00002 1.89898 A26 1.93037 -0.00000 0.00000 0.00002 0.00002 1.93039 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 -0.00004 -0.00003 1.91497 A29 1.89021 -0.00000 -0.00000 0.00001 0.00001 1.89022 A30 1.91551 -0.00000 -0.00000 0.00002 0.00002 1.91553 A31 1.91164 -0.00000 -0.00000 -0.00001 -0.00001 1.91164 A32 1.89462 0.00000 -0.00000 0.00001 0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00002 0.00002 1.91641 A34 1.93361 0.00000 0.00000 -0.00000 0.00000 1.93361 A35 1.92708 0.00000 -0.00000 -0.00001 -0.00001 1.92707 A36 1.89999 -0.00000 -0.00000 -0.00001 -0.00001 1.89998 A37 1.89182 -0.00000 -0.00000 -0.00001 -0.00001 1.89181 A38 1.89416 -0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 -0.00001 0.00001 0.00001 2.14706 A41 2.15504 0.00000 0.00001 -0.00001 -0.00001 2.15503 A42 1.92694 -0.00000 0.00000 -0.00000 0.00000 1.92694 A43 2.11200 0.00000 -0.00000 0.00001 0.00001 2.11200 A44 2.24383 -0.00000 0.00000 -0.00001 -0.00001 2.24382 A45 1.99047 -0.00000 -0.00000 0.00000 -0.00000 1.99047 A46 2.08318 0.00000 -0.00000 0.00001 0.00001 2.08319 A47 2.20945 0.00000 0.00000 -0.00001 -0.00001 2.20944 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00001 -0.00000 2.08919 A50 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A51 2.10784 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09503 0.00000 0.00000 0.00000 0.00001 2.09504 A53 2.08006 -0.00000 -0.00000 -0.00001 -0.00001 2.08005 A54 2.09101 -0.00000 0.00000 -0.00001 -0.00001 2.09101 A55 2.10481 -0.00000 -0.00000 0.00001 0.00001 2.10482 A56 2.08731 0.00000 0.00000 -0.00001 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09724 A59 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00001 -0.00001 2.08764 A62 2.10341 -0.00000 -0.00000 0.00001 0.00001 2.10342 A63 2.10649 0.00000 0.00000 0.00000 0.00001 2.10649 A64 2.07896 -0.00000 0.00000 -0.00001 -0.00001 2.07895 A65 2.09772 -0.00000 -0.00000 0.00000 -0.00000 2.09772 A66 2.09784 0.00000 0.00000 0.00002 0.00002 2.09786 A67 2.13707 -0.00000 -0.00000 -0.00002 -0.00002 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00001 0.00001 2.08447 A71 2.10392 -0.00000 -0.00000 -0.00001 -0.00001 2.10391 A72 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 -0.00001 -0.00001 2.06617 A76 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00001 2.12201 A78 2.08173 -0.00000 -0.00000 -0.00000 -0.00001 2.08172 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.08528 -0.00000 -0.00000 -0.00001 -0.00001 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00001 0.00001 2.14434 A84 3.14468 0.00000 0.00000 0.00000 0.00001 3.14469 A85 3.14221 0.00000 0.00002 0.00002 0.00004 3.14225 D1 -0.00078 -0.00000 -0.00001 0.00000 -0.00001 -0.00078 D2 -3.14070 -0.00000 -0.00001 0.00010 0.00009 -3.14061 D3 0.00839 0.00000 0.00000 -0.00002 -0.00001 0.00838 D4 -3.10463 0.00000 -0.00001 0.00003 0.00003 -3.10460 D5 1.18930 0.00000 -0.00001 0.00011 0.00010 1.18940 D6 -0.92879 -0.00000 -0.00001 0.00011 0.00011 -0.92868 D7 -3.03231 -0.00000 -0.00001 0.00008 0.00007 -3.03224 D8 0.01233 -0.00000 -0.00000 -0.00002 -0.00003 0.01231 D9 3.04807 -0.00000 -0.00000 -0.00002 -0.00002 3.04805 D10 -0.01516 -0.00000 -0.00000 0.00003 0.00003 -0.01513 D11 3.12940 -0.00000 -0.00001 -0.00000 -0.00001 3.12939 D12 -3.03822 -0.00000 -0.00000 0.00003 0.00003 -3.03819 D13 0.10634 -0.00000 -0.00001 -0.00001 -0.00001 0.10633 D14 -1.58723 -0.00000 -0.00001 -0.00005 -0.00007 -1.58729 D15 2.55585 0.00000 -0.00001 -0.00007 -0.00007 2.55577 D16 0.50358 -0.00000 -0.00001 -0.00007 -0.00008 0.50350 D17 1.42502 -0.00000 -0.00001 -0.00005 -0.00006 1.42496 D18 -0.71509 0.00000 -0.00001 -0.00006 -0.00007 -0.71516 D19 -2.76736 -0.00000 -0.00001 -0.00007 -0.00008 -2.76743 D20 -0.00606 0.00000 0.00000 0.00001 0.00001 -0.00605 D21 3.12778 -0.00000 -0.00000 0.00001 0.00001 3.12779 D22 -0.00259 -0.00000 -0.00000 0.00001 0.00001 -0.00258 D23 -3.13629 0.00000 0.00000 0.00000 0.00001 -3.13629 D24 0.01046 0.00000 0.00000 -0.00003 -0.00002 0.01044 D25 -3.13424 0.00000 0.00001 0.00001 0.00002 -3.13421 D26 -0.00715 0.00000 0.00001 0.00002 0.00002 -0.00713 D27 3.13276 0.00000 0.00002 -0.00009 -0.00007 3.13269 D28 0.01401 -0.00000 -0.00000 -0.00003 -0.00003 0.01397 D29 -3.14046 -0.00000 -0.00000 -0.00002 -0.00002 -3.14048 D30 0.88130 0.00000 0.00000 0.00000 0.00001 0.88131 D31 3.00776 0.00000 0.00001 0.00000 0.00001 3.00777 D32 -1.16145 -0.00000 0.00001 0.00001 0.00002 -1.16143 D33 3.01113 0.00000 0.00000 0.00002 0.00003 3.01116 D34 -1.14560 0.00000 0.00001 0.00002 0.00003 -1.14557 D35 0.96838 -0.00000 0.00000 0.00003 0.00004 0.96842 D36 -1.17290 0.00000 0.00000 0.00002 0.00002 -1.17288 D37 0.95356 0.00000 0.00001 0.00002 0.00002 0.95358 D38 3.06753 -0.00000 0.00001 0.00003 0.00003 3.06757 D39 -1.02052 -0.00000 -0.00001 0.00006 0.00005 -1.02047 D40 1.09889 -0.00000 -0.00001 0.00007 0.00006 1.09895 D41 -3.11899 -0.00000 -0.00001 0.00006 0.00005 -3.11894 D42 3.14065 -0.00000 -0.00001 0.00008 0.00007 3.14072 D43 -1.02312 -0.00000 -0.00001 0.00009 0.00008 -1.02304 D44 1.04218 -0.00000 -0.00001 0.00008 0.00007 1.04225 D45 1.04568 0.00000 -0.00000 0.00009 0.00008 1.04577 D46 -3.11809 0.00000 -0.00000 0.00010 0.00009 -3.11799 D47 -1.05278 0.00000 -0.00000 0.00009 0.00008 -1.05270 D48 -0.04908 -0.00000 -0.00001 0.00001 0.00000 -0.04908 D49 3.13922 0.00000 -0.00000 0.00002 0.00002 3.13924 D50 2.02710 -0.00000 -0.00001 -0.00002 -0.00003 2.02707 D51 -1.06779 -0.00000 -0.00000 -0.00001 -0.00001 -1.06780 D52 -2.15166 -0.00000 -0.00001 -0.00001 -0.00003 -2.15168 D53 1.03664 -0.00000 -0.00001 -0.00000 -0.00001 1.03663 D54 0.99809 0.00000 0.00000 0.00008 0.00008 0.99817 D55 3.09733 0.00000 0.00000 0.00009 0.00009 3.09743 D56 -1.08689 0.00000 0.00000 0.00008 0.00008 -1.08681 D57 -1.12103 -0.00000 0.00000 0.00011 0.00011 -1.12092 D58 0.97821 -0.00000 0.00000 0.00012 0.00012 0.97833 D59 3.07717 -0.00000 0.00000 0.00011 0.00011 3.07727 D60 3.08377 -0.00000 0.00000 0.00009 0.00009 3.08386 D61 -1.10017 -0.00000 0.00000 0.00010 0.00010 -1.10007 D62 0.99879 -0.00000 0.00000 0.00009 0.00009 0.99888 D63 2.33914 -0.00000 0.00002 -0.00044 -0.00042 2.33872 D64 -0.80061 -0.00000 0.00001 -0.00033 -0.00032 -0.80093 D65 -1.81225 0.00000 0.00002 -0.00044 -0.00042 -1.81267 D66 1.33119 -0.00000 0.00001 -0.00033 -0.00032 1.33087 D67 0.27657 0.00000 0.00002 -0.00043 -0.00041 0.27616 D68 -2.86318 0.00000 0.00001 -0.00032 -0.00031 -2.86349 D69 -0.01428 -0.00000 -0.00000 0.00003 0.00003 -0.01425 D70 3.14129 -0.00000 -0.00000 0.00002 0.00002 3.14130 D71 3.09599 0.00000 0.00001 -0.00002 -0.00002 3.09597 D72 -0.03163 0.00000 0.00001 -0.00004 -0.00003 -0.03166 D73 2.84867 0.00000 0.00010 -0.00001 0.00009 2.84876 D74 -0.29237 0.00000 0.00009 -0.00002 0.00007 -0.29230 D75 -0.30757 0.00000 0.00010 0.00000 0.00010 -0.30746 D76 2.83457 0.00000 0.00010 -0.00001 0.00008 2.83466 D77 3.12862 -0.00000 0.00000 -0.00003 -0.00003 3.12860 D78 -0.03687 -0.00000 0.00001 -0.00003 -0.00002 -0.03689 D79 -0.01351 0.00000 0.00000 -0.00001 -0.00001 -0.01352 D80 3.10418 0.00000 0.00001 -0.00001 -0.00001 3.10418 D81 -3.13201 0.00000 -0.00000 0.00003 0.00003 -3.13198 D82 0.00313 0.00000 -0.00000 0.00002 0.00002 0.00315 D83 0.01012 -0.00000 -0.00000 0.00002 0.00001 0.01013 D84 -3.13793 -0.00000 -0.00000 0.00001 0.00000 -3.13793 D85 0.00699 0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00001 0.00001 3.13736 D87 -3.11091 -0.00000 -0.00001 -0.00000 -0.00001 -3.11091 D88 0.01945 -0.00000 -0.00000 0.00001 0.00001 0.01946 D89 3.14119 0.00000 -0.00000 0.00003 0.00003 3.14122 D90 0.00305 0.00000 -0.00000 0.00001 0.00001 0.00307 D91 0.01072 -0.00000 -0.00000 0.00002 0.00001 0.01073 D92 -3.12742 -0.00000 -0.00000 0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 -0.00000 -0.00002 -0.00003 3.13863 D94 -0.00083 -0.00000 -0.00000 -0.00002 -0.00002 -0.00085 D95 -0.00639 -0.00000 0.00000 -0.00001 -0.00001 -0.00640 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 -0.00001 -0.00000 -0.00028 D98 -3.13534 0.00000 0.00000 0.00000 0.00001 -3.13533 D99 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13919 D100 0.00413 0.00000 0.00000 -0.00000 0.00000 0.00413 D101 -3.09798 0.00000 0.00001 0.00002 0.00003 -3.09796 D102 0.02883 0.00000 0.00000 0.00002 0.00002 0.02885 D103 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00074 D104 3.12606 -0.00000 -0.00000 0.00001 0.00000 3.12607 D105 -0.03497 -0.00000 -0.00001 -0.00003 -0.00003 -0.03501 D106 3.09509 0.00000 -0.00001 -0.00003 -0.00003 3.09506 D107 -3.13114 -0.00000 0.00000 -0.00002 -0.00002 -3.13115 D108 -0.00107 0.00000 0.00000 -0.00002 -0.00002 -0.00109 D109 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 -0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00001 0.00001 0.01479 D112 -3.12440 0.00000 0.00000 0.00001 0.00001 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00001 -0.00001 -3.14105 D114 -0.00148 0.00000 0.00000 -0.00001 -0.00001 -0.00149 D115 -0.00186 0.00000 0.00000 -0.00001 -0.00001 -0.00186 D116 3.13771 0.00000 -0.00000 -0.00001 -0.00001 3.13770 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 0.00001 0.00001 3.14155 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00001 0.00001 0.00202 D121 3.13170 0.00000 -0.00000 0.00001 0.00001 3.13172 D122 0.00144 -0.00000 -0.00000 0.00001 0.00001 0.00145 D123 -0.00981 0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001462 0.000006 NO RMS Displacement 0.000273 0.000004 NO Predicted change in Energy=-2.685352D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997847 7.960365 6.679679 2 9 0 -2.064967 10.775206 2.822997 3 9 0 2.420058 9.555209 0.018308 4 8 0 1.044945 8.400434 4.454269 5 7 0 1.092373 11.115229 5.123246 6 7 0 2.056250 10.809193 6.015566 7 7 0 2.800151 12.354018 4.535270 8 7 0 -0.522606 7.363996 6.467333 9 7 0 3.819241 4.316416 11.938766 10 6 0 3.053998 11.580288 5.621917 11 6 0 1.557078 12.026592 4.245271 12 6 0 -0.153965 10.397642 5.124985 13 6 0 -0.095276 9.165677 4.178102 14 6 0 -1.388703 8.304495 4.352312 15 6 0 -1.360640 7.081099 3.429207 16 6 0 -1.512426 7.859440 5.780969 17 6 0 -2.201313 7.289586 8.044288 18 6 0 -0.883812 7.042166 7.755095 19 6 0 3.024712 4.784198 11.230573 20 6 0 0.118549 6.472708 8.662186 21 6 0 -0.082908 6.450538 10.049448 22 6 0 0.864834 5.895911 10.894689 23 6 0 2.044219 5.356986 10.361257 24 6 0 2.260801 5.384917 8.977156 25 6 0 1.304477 5.938589 8.139563 26 6 0 0.032437 9.655121 2.744622 27 6 0 1.175348 9.360508 2.002074 28 6 0 1.310943 9.852898 0.711480 29 6 0 0.338003 10.644947 0.116714 30 6 0 -0.807366 10.946547 0.847578 31 6 0 -0.939742 10.451001 2.135394 32 1 0 4.000354 11.589153 6.144577 33 1 0 0.960389 12.413026 3.430940 34 1 0 0.909763 8.007638 5.336164 35 1 0 -2.252659 8.928601 4.106106 36 1 0 -2.738637 7.091282 8.960848 37 1 0 -0.979414 6.890862 10.475638 38 1 0 0.707765 5.883761 11.968506 39 1 0 3.177046 4.970148 8.569224 40 1 0 1.464184 5.957695 7.066784 41 1 0 1.957940 8.757980 2.446339 42 1 0 0.481244 11.014360 -0.892999 43 1 0 -1.600264 11.560846 0.433717 44 1 0 -0.963291 11.068976 4.832376 45 1 0 -0.321307 10.070228 6.152854 46 1 0 -0.468025 6.485432 3.631485 47 1 0 -2.244804 6.457061 3.585017 48 1 0 -1.336490 7.394038 2.382072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864936 0.000000 3 F 8.733332 5.428639 0.000000 4 O 4.635761 4.239356 4.785623 0.000000 5 N 5.394956 3.921167 5.500618 2.796407 0.000000 6 N 5.839586 5.213260 6.137747 3.043436 1.348686 7 N 7.584158 5.393876 5.327359 4.326446 2.190164 8 N 2.554909 5.224597 7.419609 2.753878 4.299590 9 N 9.349280 12.626840 13.095799 8.966248 10.005547 10 C 7.130746 5.889475 5.991932 3.938422 2.076759 11 C 6.573271 4.087547 4.971889 3.668104 1.348100 12 C 4.055251 3.015565 5.780435 2.424064 1.438156 13 C 4.016913 2.882113 4.876733 1.400703 2.470741 14 C 2.850335 2.983379 5.903773 2.437671 3.827571 15 C 3.744212 3.809198 5.661195 2.928863 5.016099 16 C 1.739063 4.190059 7.179716 2.931374 4.221107 17 C 1.716557 6.279333 9.534489 4.965925 5.832359 18 C 2.543374 6.297326 8.780024 4.057148 5.236581 19 C 8.189621 11.510185 12.200125 7.931894 9.006406 20 C 3.981881 7.574653 9.461257 4.720265 5.918229 21 C 4.704443 8.651757 10.794794 6.031598 6.885354 22 C 6.078535 9.876410 11.580364 6.912603 7.784768 23 C 6.764172 10.152235 11.168837 6.719645 7.842202 24 C 6.290049 9.254251 9.883201 5.570292 7.003879 25 C 4.972809 7.938003 8.959869 4.439531 5.995062 26 C 5.247809 2.379041 3.625397 2.349959 2.985503 27 C 6.423080 3.629728 2.350008 2.636666 3.581570 28 C 7.600445 4.087288 1.341358 4.023541 4.594010 29 C 7.836287 3.621491 2.352055 4.934773 5.084840 30 C 6.908611 2.348020 3.611063 4.787689 4.681751 31 C 5.575804 1.357953 4.070965 3.677090 3.673955 32 H 7.901219 6.963010 6.645708 4.664709 3.118345 33 H 6.785877 3.493541 4.684422 4.141889 2.136725 34 H 4.132394 4.777495 5.740693 0.974834 3.120225 35 H 2.848871 2.256446 6.239953 3.357733 4.123731 36 H 2.454837 7.190156 10.613769 6.028153 6.752479 37 H 4.430260 8.650403 11.314190 6.529450 7.126407 38 H 6.783475 10.735670 12.618189 7.931651 8.624023 39 H 7.116254 9.705489 9.732110 5.765897 7.347288 40 H 4.906145 7.326189 7.970998 3.601107 5.524106 41 H 6.566368 4.516066 2.597010 2.234543 3.670376 42 H 8.875608 4.510988 2.592027 5.978599 6.048046 43 H 7.343619 2.557701 4.511999 5.757619 5.425914 44 H 4.149146 2.310324 6.075672 3.361115 2.076655 45 H 3.448614 3.824303 6.738915 2.745915 2.037305 46 H 4.226928 4.648230 5.551540 2.575516 5.108348 47 H 3.521921 4.388553 6.639342 3.918513 5.933079 48 H 4.642226 3.486745 4.936567 3.313316 5.221175 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327120 6.298722 0.000000 9 N 8.963737 10.975123 7.620758 0.000000 10 C 1.321003 1.357902 5.593205 9.656708 0.000000 11 C 2.205715 1.317777 5.567984 11.124480 2.082093 12 C 2.418172 3.591931 3.337784 9.959683 3.454942 13 C 3.272076 4.321642 2.944358 9.953225 4.222899 14 C 4.572485 5.829117 2.471431 10.029044 5.663948 15 C 5.680059 6.807293 3.164260 10.338628 6.673808 16 C 4.635895 6.352269 1.302422 8.882463 5.892558 17 C 5.884742 7.935762 2.304427 7.762329 7.203909 18 C 5.085314 7.221816 1.375637 6.859410 6.375841 19 C 8.027128 10.108397 6.475129 1.162597 8.811625 20 C 5.437314 7.668913 2.454151 5.392651 6.629289 21 C 6.312374 8.577252 3.722807 4.832263 7.467098 22 C 7.026069 9.267945 4.866390 3.509048 8.056470 23 C 6.972211 9.136302 5.077335 2.592686 7.887362 24 C 6.183496 8.281885 4.238317 3.513055 7.090092 25 C 5.366499 7.509041 2.857687 4.836261 6.420914 26 C 4.015816 4.260365 4.406348 11.286006 4.595098 27 C 4.356925 4.244782 5.177610 11.452985 4.643276 28 C 5.440893 4.805696 6.533482 12.766994 5.489491 29 C 6.146202 5.339170 7.199697 13.853888 6.209569 30 C 5.909929 5.347357 6.670638 13.725107 6.173011 31 C 4.915282 4.834013 5.335662 12.505484 5.420433 32 H 2.098695 2.148342 6.197846 9.300437 1.081129 33 H 3.233184 2.146567 6.075496 12.087647 3.142774 34 H 3.102375 4.806872 1.935329 8.104599 4.176509 35 H 5.074383 6.119523 3.319106 10.931184 6.122887 36 H 6.744515 8.829513 3.347056 7.718396 8.053214 37 H 6.667894 8.911742 4.061901 5.638759 7.862426 38 H 7.843200 10.074487 5.828192 3.484069 8.845022 39 H 6.470841 8.422373 4.882200 3.491932 7.238488 40 H 4.999263 7.007590 2.506863 5.654759 6.019029 41 H 4.117829 4.243164 4.925920 10.644157 4.387603 42 H 7.088795 6.052943 8.276917 14.854590 7.027337 43 H 6.715066 6.067579 7.428284 14.636220 6.969932 44 H 3.253468 3.987869 4.073593 10.907358 4.125946 45 H 2.493530 4.192347 2.731869 9.150260 3.735620 46 H 5.545333 6.777766 2.969325 9.596676 6.505692 47 H 6.583895 7.818482 3.477965 10.542301 7.646811 48 H 6.031272 6.808044 4.165653 11.286439 6.877330 11 12 13 14 15 11 C 0.000000 12 C 2.520921 0.000000 13 C 3.304485 1.554918 0.000000 14 C 4.747956 2.550071 1.563629 0.000000 15 C 5.799736 3.915506 2.550971 1.532843 0.000000 16 C 5.398646 2.952661 2.506742 1.501480 2.481862 17 C 7.141237 4.730115 4.785657 3.914213 4.695655 18 C 6.566682 4.325434 4.233907 3.664331 4.352263 19 C 10.168612 8.882171 8.869557 8.898382 9.239502 20 C 7.240451 5.290668 5.234961 4.919580 5.471948 21 C 8.214037 6.311499 6.468759 6.131852 6.771839 22 C 9.070789 7.388709 7.531648 7.326828 7.879774 23 C 9.062352 7.593337 7.570666 7.521980 7.913214 24 C 8.185219 6.767402 6.547990 6.575105 6.838978 25 C 7.231397 5.576549 5.297791 5.214787 5.531332 26 C 3.193799 2.500442 1.520109 2.535448 3.005813 27 C 3.505090 3.548985 2.527359 3.634989 3.696438 28 C 4.156105 4.682064 3.803576 4.789708 4.712353 29 C 4.521069 5.038449 4.344058 5.138046 5.153543 30 C 4.278015 4.361701 3.843300 4.427364 4.681091 31 C 3.628798 3.091592 2.556919 3.118297 3.634191 32 H 3.125430 4.440454 5.149218 6.560726 7.512393 33 H 1.080973 2.858906 3.495419 4.821533 5.815206 34 H 4.214387 2.624544 1.921527 2.517744 3.106395 35 H 4.912333 2.756940 2.171564 1.093867 2.160359 36 H 8.065179 5.685630 5.845095 4.953061 5.700704 37 H 8.463273 6.450454 6.753921 6.297697 7.059299 38 H 9.904749 8.243269 8.491540 8.262054 8.867443 39 H 8.432927 7.239897 6.898732 7.053104 7.174014 40 H 6.693361 5.109024 4.589940 4.584189 4.740637 41 H 3.752422 3.784676 2.716784 3.877938 3.845898 42 H 5.346387 6.082759 5.428266 6.193009 6.127360 43 H 4.971285 5.045078 4.692786 5.099408 5.394303 44 H 2.759344 1.091475 2.191819 2.837920 4.246167 45 H 3.315805 1.091659 2.183792 2.738448 4.175327 46 H 5.931461 4.199353 2.760697 2.162460 1.092016 47 H 6.775686 4.719247 3.508393 2.175929 1.093365 48 H 5.771031 4.235985 2.811590 2.171061 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227166 1.371371 0.000000 19 C 7.729225 6.613677 5.696835 0.000000 20 C 3.589501 2.535911 1.466909 4.230067 0.000000 21 C 4.716825 3.035178 2.501105 3.718743 1.401988 22 C 5.971344 4.412298 3.772097 2.452304 2.423573 23 C 6.315935 5.208438 4.266764 1.430092 2.799979 24 C 5.529568 4.940493 3.758789 2.454040 2.423168 25 C 4.145791 3.758302 2.480788 3.721044 1.401729 26 C 3.851036 6.218671 5.724674 10.231861 6.719579 27 C 4.874155 7.224882 6.535450 10.465561 7.335756 28 C 6.135553 8.525057 7.894915 11.801698 8.721309 29 C 6.577760 8.975133 8.533330 12.848527 9.512141 30 C 5.862226 8.192014 7.934976 12.667516 9.052108 31 C 4.509365 6.819174 6.573000 11.425928 7.716593 32 H 6.665862 7.781765 6.864688 8.551413 6.898172 33 H 5.689692 7.584786 7.137614 11.103816 7.960026 34 H 2.467147 4.186685 3.162321 7.043269 3.747593 35 H 2.120429 4.265945 4.329839 9.786969 5.693146 36 H 3.493607 1.080797 2.212833 6.609878 2.938595 37 H 4.823086 2.750178 2.726423 4.587046 2.160782 38 H 6.864268 5.083165 4.650575 2.668675 3.409661 39 H 6.173614 5.880654 4.631050 2.672184 3.408920 40 H 3.759011 4.020611 2.676366 4.598857 2.149717 41 H 4.895975 7.126893 6.261187 9.700089 6.873324 42 H 7.646574 10.047147 9.614117 13.865971 10.585826 43 H 6.503939 8.747898 8.633328 13.560438 9.826045 44 H 3.391534 5.112032 4.976325 9.815271 6.079762 45 H 2.538631 3.852781 3.471707 8.057369 4.408216 46 H 2.756620 4.808720 4.181746 8.534609 5.064799 47 H 2.706519 4.536528 4.425404 9.435083 5.600297 48 H 3.435120 5.728832 5.403528 10.204280 6.511975 21 22 23 24 25 21 C 0.000000 22 C 1.385734 0.000000 23 C 2.412002 1.402119 0.000000 24 C 2.788966 2.426266 1.401221 0.000000 25 C 2.415490 2.790309 2.412758 1.386604 0.000000 26 C 7.977666 9.013775 8.974094 7.876848 6.673537 27 C 8.649357 9.548741 9.309085 8.101562 7.028157 28 C 10.035763 10.934099 10.670948 9.443860 8.396326 29 C 10.790247 11.789641 11.654371 10.482008 9.351470 30 C 10.267101 11.368800 11.396702 10.316755 9.094646 31 C 8.908991 10.036463 10.125109 9.094965 7.838905 32 H 7.637173 8.050345 7.774752 7.038615 6.570891 33 H 8.969079 9.909060 9.949456 9.046872 8.012981 34 H 5.062114 5.946310 5.793488 4.686235 3.506538 35 H 6.794993 8.062310 8.387283 7.527028 6.153225 36 H 2.940833 4.260711 5.276803 5.282644 4.283688 37 H 1.085930 2.137003 3.392376 3.874572 3.402973 38 H 2.151554 1.085312 2.155656 3.407189 3.875548 39 H 3.874264 3.407513 2.155069 1.085332 2.151510 40 H 3.395979 3.875035 3.398653 2.147603 1.084771 41 H 8.203451 8.986709 8.615110 7.356687 6.386610 42 H 11.869452 12.856720 12.692795 11.501192 10.393669 43 H 10.994539 12.149079 12.260758 11.226766 9.971327 44 H 7.023025 8.176447 8.499440 7.738378 6.511616 45 H 5.323761 6.427818 6.746926 6.049471 4.864219 46 H 6.429602 7.407981 7.271492 6.101953 4.874789 47 H 6.816355 7.963419 8.094647 7.108103 5.797421 48 H 7.826258 8.919353 8.902032 7.776388 6.499365 26 27 28 29 30 26 C 0.000000 27 C 1.394425 0.000000 28 C 2.409846 1.387972 0.000000 29 C 2.824716 2.430125 1.388416 0.000000 30 C 2.443732 2.789182 2.387849 1.391759 0.000000 31 C 1.396322 2.383392 2.729623 2.396939 1.386204 32 H 5.571762 5.487062 6.306033 7.116141 7.182291 33 H 2.989677 3.377237 3.751347 3.807567 3.456773 34 H 3.193743 3.607901 4.995362 5.875795 5.633216 35 H 2.757379 4.045334 5.007701 5.056938 4.096216 36 H 7.272798 8.300193 9.595712 10.015635 9.187928 37 H 8.272459 9.085342 10.457446 11.096668 10.448814 38 H 9.987956 10.565802 11.951507 12.777738 12.312695 39 H 8.109471 8.149203 9.437570 10.569220 10.545933 40 H 5.865317 6.108507 7.455601 8.458255 8.290182 41 H 2.145087 1.082988 2.151090 3.407637 3.872051 42 H 3.909123 3.405650 2.147497 1.084668 2.166731 43 H 3.411419 3.873662 3.386645 2.167082 1.085049 44 H 2.710937 3.937417 4.861355 4.910258 3.989727 45 H 3.451593 4.469078 5.685070 6.099178 5.399087 46 H 3.329252 3.690761 4.799061 5.504985 5.269425 47 H 4.014932 4.757432 5.694933 6.019835 5.451174 48 H 2.667939 3.212590 3.980675 4.301648 3.905761 31 32 33 34 35 31 C 0.000000 32 H 6.463241 0.000000 33 H 3.022992 4.157400 0.000000 34 H 4.431210 4.799223 4.799988 0.000000 35 H 2.815166 7.094651 4.787562 3.515982 0.000000 36 H 7.817324 8.577658 8.519603 5.223874 5.213486 37 H 9.068397 8.101242 9.158870 5.588413 6.807677 38 H 10.966497 8.792655 10.751053 6.967038 8.936023 39 H 9.401162 7.097040 9.311925 4.981926 8.066627 40 H 7.091351 6.244674 7.425932 2.739470 5.604179 41 H 3.370396 5.085662 3.914576 3.164297 4.529137 42 H 3.392307 7.889360 4.569715 6.930114 6.067592 43 H 2.136294 7.998852 4.033175 6.554350 4.565169 44 H 2.766976 5.160448 2.733320 3.624076 2.602143 45 H 4.082577 4.580824 3.813169 2.537083 3.036876 46 H 4.264569 7.233949 6.100570 2.668584 3.062558 47 H 4.444789 8.478898 6.765392 3.927097 2.525887 48 H 3.092455 7.761271 5.618364 3.761491 2.483252 36 37 38 39 40 36 H 0.000000 37 H 2.330155 0.000000 38 H 4.730941 2.467687 0.000000 39 H 6.296656 4.959809 4.299669 0.000000 40 H 4.747231 4.296773 4.960294 2.483238 0.000000 41 H 8.202106 8.751218 10.024756 7.302301 5.425302 42 H 11.084064 12.181242 13.848923 11.547013 9.481254 43 H 9.694578 11.092086 13.061686 11.508538 9.207808 44 H 6.001515 7.021631 8.977930 8.264510 6.083618 45 H 4.754202 5.406286 7.239289 6.639889 4.575606 46 H 5.824504 6.875196 8.440996 6.321700 3.976583 47 H 5.435592 7.019262 8.906695 7.513300 5.111619 48 H 6.733347 8.117049 9.917643 8.032938 5.643880 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956564 2.528142 0.000000 44 H 4.423513 5.905047 4.471674 0.000000 45 H 4.544801 7.153986 6.046999 1.775755 0.000000 46 H 3.529072 6.471728 6.104713 4.764064 4.385156 47 H 4.924822 6.946434 6.032806 4.946508 4.832039 48 H 3.566194 5.209317 4.607380 4.432656 4.734066 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772239 1.774835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343182 0.0740499 0.0660923 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2777317086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2233692934 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000256 0.000164 -0.000155 Rot= 1.000000 -0.000005 -0.000002 0.000006 Ang= -0.00 deg. B after Tr= -0.000313 0.000143 -0.000121 Rot= 1.000000 -0.000004 -0.000003 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(RAPFD) = -1794.24254068 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002306 -0.000002059 -0.000000190 2 9 -0.000002012 0.000001724 -0.000000922 3 9 -0.000000884 0.000001707 0.000002167 4 8 0.000008481 0.000005597 -0.000026241 5 7 -0.000002101 0.000003200 0.000005814 6 7 0.000002182 -0.000005743 0.000006697 7 7 -0.000006325 -0.000004238 0.000009272 8 7 0.000006873 -0.000002838 -0.000000484 9 7 -0.000001798 0.000001183 -0.000001253 10 6 0.000004963 0.000010398 -0.000008462 11 6 0.000003785 0.000006658 -0.000011773 12 6 -0.000007617 -0.000003472 -0.000004872 13 6 -0.000003910 0.000007450 0.000003350 14 6 0.000008233 -0.000005159 -0.000000242 15 6 -0.000000589 0.000001191 -0.000002114 16 6 -0.000007180 0.000000243 0.000000367 17 6 -0.000001216 -0.000003194 -0.000002464 18 6 -0.000003888 0.000003148 0.000002485 19 6 -0.000003024 0.000003222 -0.000001506 20 6 -0.000001924 0.000000124 0.000000814 21 6 -0.000000194 -0.000000433 0.000003950 22 6 0.000003340 -0.000002845 -0.000001197 23 6 -0.000000296 -0.000000829 0.000001671 24 6 0.000002962 -0.000001531 0.000006212 25 6 0.000003330 -0.000001574 -0.000002700 26 6 -0.000003161 -0.000002849 0.000001829 27 6 0.000004685 0.000000252 -0.000004284 28 6 0.000000084 0.000002224 -0.000002605 29 6 0.000000218 -0.000000650 0.000004019 30 6 0.000003253 -0.000001037 -0.000002763 31 6 -0.000002547 0.000002012 -0.000003029 32 1 -0.000005468 -0.000000173 0.000000658 33 1 0.000002339 -0.000001983 0.000005671 34 1 -0.000002604 -0.000011628 0.000026335 35 1 -0.000006161 0.000005604 -0.000002304 36 1 -0.000000881 -0.000000579 -0.000001371 37 1 -0.000000807 -0.000001062 -0.000001083 38 1 -0.000001075 0.000000239 -0.000003144 39 1 -0.000001770 0.000001703 0.000000227 40 1 0.000000563 0.000000318 -0.000001101 41 1 0.000002371 -0.000000804 0.000002203 42 1 0.000000523 0.000000269 0.000000862 43 1 0.000000902 -0.000000521 0.000000090 44 1 0.000001339 -0.000000916 -0.000000073 45 1 -0.000000461 -0.000000408 0.000002015 46 1 0.000003972 -0.000000973 0.000000963 47 1 0.000000225 -0.000000899 -0.000000171 48 1 0.000000962 -0.000000068 -0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026335 RMS 0.000004749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028879 RMS 0.000002694 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 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 DE= 3.85D-09 DEPred=-2.69D-10 R=-1.43D+01 Trust test=-1.43D+01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00197 0.00251 0.00373 0.00448 Eigenvalues --- 0.00480 0.00842 0.00938 0.01343 0.01588 Eigenvalues --- 0.01778 0.01810 0.01937 0.02018 0.02098 Eigenvalues --- 0.02110 0.02155 0.02162 0.02175 0.02184 Eigenvalues --- 0.02203 0.02215 0.02227 0.02248 0.02275 Eigenvalues --- 0.02288 0.02335 0.02351 0.02371 0.02421 Eigenvalues --- 0.02496 0.02818 0.03517 0.04035 0.04571 Eigenvalues --- 0.04802 0.05009 0.05237 0.05455 0.05585 Eigenvalues --- 0.05647 0.05717 0.05942 0.06606 0.06901 Eigenvalues --- 0.07476 0.07886 0.08636 0.09018 0.12396 Eigenvalues --- 0.13806 0.13970 0.15306 0.15555 0.15604 Eigenvalues --- 0.15653 0.15917 0.15993 0.16002 0.16013 Eigenvalues --- 0.16020 0.16063 0.16078 0.16935 0.17752 Eigenvalues --- 0.18445 0.19614 0.20129 0.21435 0.21798 Eigenvalues --- 0.22074 0.22536 0.22730 0.22967 0.23563 Eigenvalues --- 0.23820 0.23991 0.24149 0.24560 0.24999 Eigenvalues --- 0.25059 0.25225 0.25477 0.25837 0.26696 Eigenvalues --- 0.27163 0.28543 0.29416 0.29621 0.29805 Eigenvalues --- 0.32467 0.33740 0.35106 0.35945 0.37344 Eigenvalues --- 0.37449 0.39900 0.41018 0.41351 0.42315 Eigenvalues --- 0.43022 0.44375 0.45007 0.45567 0.46184 Eigenvalues --- 0.46579 0.46890 0.47294 0.47515 0.48166 Eigenvalues --- 0.48608 0.49017 0.49283 0.49713 0.50069 Eigenvalues --- 0.50286 0.50498 0.51481 0.51770 0.52423 Eigenvalues --- 0.54002 0.55168 0.56276 0.58166 0.59470 Eigenvalues --- 0.60375 0.61991 0.62217 0.62728 0.63658 Eigenvalues --- 0.64947 0.65963 0.67660 0.68002 0.74469 Eigenvalues --- 0.78039 0.86922 1.39870 Eigenvalue 1 is 2.57D-06 Eigenvector: D75 D76 D73 D74 D65 1 0.43722 0.42527 0.41186 0.39991 0.18960 D67 D63 D66 D15 D16 1 0.17805 0.17663 0.13628 -0.13379 -0.13223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.60324190D-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: 0.01272 0.08030 0.90681 0.00018 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029905 RMS(Int)= 0.00000002 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 3.28635 -0.00000 -0.00001 0.00000 -0.00001 3.28634 R2 3.24382 -0.00000 -0.00001 0.00000 -0.00001 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00001 0.00000 -0.00000 2.53480 R5 2.64695 0.00001 0.00002 0.00000 0.00002 2.64697 R6 1.84217 0.00003 0.00006 0.00000 0.00006 1.84223 R7 2.54865 0.00001 0.00001 0.00000 0.00001 2.54866 R8 2.54754 0.00001 0.00001 0.00000 0.00001 2.54755 R9 2.71772 0.00001 0.00002 0.00000 0.00002 2.71774 R10 2.49633 0.00000 0.00001 0.00000 0.00001 2.49635 R11 2.56606 -0.00001 -0.00002 -0.00000 -0.00002 2.56604 R12 2.49024 -0.00000 -0.00001 -0.00000 -0.00001 2.49023 R13 2.46122 0.00001 0.00001 -0.00000 0.00001 2.46123 R14 2.59958 0.00000 0.00001 0.00000 0.00001 2.59958 R15 2.19699 -0.00000 -0.00000 0.00000 -0.00000 2.19699 R16 2.04304 -0.00000 -0.00001 0.00000 -0.00001 2.04303 R17 2.04274 -0.00001 -0.00002 -0.00000 -0.00002 2.04273 R18 2.93837 -0.00000 -0.00002 0.00000 -0.00002 2.93835 R19 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00001 0.00000 0.00001 2.06294 R21 2.95483 -0.00000 -0.00001 -0.00000 -0.00001 2.95482 R22 2.87259 0.00000 0.00001 -0.00000 0.00001 2.87260 R23 2.89665 -0.00000 0.00001 0.00000 0.00001 2.89666 R24 2.83739 0.00000 0.00002 -0.00000 0.00002 2.83740 R25 2.06711 0.00001 0.00003 -0.00000 0.00003 2.06714 R26 2.06361 0.00000 0.00001 0.00000 0.00001 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 -0.00000 0.00000 2.06578 R29 2.59152 0.00000 -0.00000 0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00001 -0.00000 0.00001 2.77206 R32 2.70248 -0.00001 -0.00002 -0.00000 -0.00002 2.70247 R33 2.64937 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64888 0.00000 0.00001 -0.00000 0.00001 2.64890 R35 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 -0.00000 0.00000 -0.00000 2.05211 R37 2.64962 -0.00000 -0.00001 -0.00000 -0.00001 2.64961 R38 2.05094 -0.00000 -0.00001 0.00000 -0.00001 2.05093 R39 2.64792 -0.00000 -0.00001 -0.00000 -0.00001 2.64792 R40 2.62030 0.00000 0.00000 -0.00000 0.00000 2.62030 R41 2.05098 -0.00000 -0.00001 -0.00000 -0.00001 2.05097 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63508 0.00001 0.00001 -0.00000 0.00001 2.63509 R44 2.63867 0.00001 0.00001 -0.00000 0.00001 2.63868 R45 2.62289 -0.00000 -0.00000 0.00000 -0.00000 2.62289 R46 2.04655 0.00000 0.00001 -0.00000 0.00001 2.04656 R47 2.62373 -0.00000 -0.00001 -0.00000 -0.00001 2.62372 R48 2.63004 -0.00000 -0.00001 0.00000 -0.00001 2.63004 R49 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 0.00000 2.61955 R51 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00001 -0.00000 0.00001 1.56259 A2 1.86045 0.00000 -0.00002 -0.00000 -0.00002 1.86042 A3 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00000 0.00002 0.00000 0.00002 2.10058 A5 2.26119 -0.00000 -0.00002 0.00000 -0.00002 2.26117 A6 1.78256 -0.00000 -0.00001 -0.00000 -0.00001 1.78255 A7 1.78326 0.00000 0.00001 0.00000 0.00001 1.78328 A8 1.96359 -0.00000 -0.00000 0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00001 0.00000 0.00001 2.01515 A10 2.11983 -0.00000 -0.00002 -0.00000 -0.00002 2.11981 A11 2.14818 0.00000 0.00002 0.00000 0.00002 2.14820 A12 1.92818 -0.00000 -0.00001 0.00000 -0.00001 1.92817 A13 2.14363 -0.00000 -0.00000 -0.00000 -0.00000 2.14363 A14 2.21137 0.00000 0.00001 0.00000 0.00001 2.21139 A15 1.94108 0.00001 0.00002 0.00000 0.00002 1.94110 A16 1.91280 -0.00000 -0.00002 0.00000 -0.00002 1.91278 A17 1.85838 -0.00000 -0.00000 0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 -0.00001 -0.00000 -0.00001 1.93055 A19 1.91934 -0.00000 0.00001 -0.00000 0.00001 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92146 0.00000 0.00002 0.00000 0.00002 1.92148 A22 1.92891 -0.00000 -0.00001 0.00000 -0.00001 1.92890 A23 1.86862 -0.00000 -0.00001 0.00000 -0.00001 1.86861 A24 1.91484 -0.00000 -0.00001 -0.00000 -0.00001 1.91484 A25 1.89898 0.00000 0.00002 -0.00000 0.00002 1.89900 A26 1.93039 -0.00000 -0.00002 0.00000 -0.00002 1.93038 A27 1.93621 -0.00000 -0.00000 0.00000 -0.00000 1.93621 A28 1.91497 0.00000 0.00003 0.00000 0.00003 1.91501 A29 1.89022 -0.00000 -0.00001 -0.00000 -0.00001 1.89021 A30 1.91553 -0.00000 -0.00002 0.00000 -0.00002 1.91551 A31 1.91164 0.00000 0.00001 0.00000 0.00001 1.91164 A32 1.89462 -0.00000 -0.00001 -0.00000 -0.00001 1.89462 A33 1.91641 -0.00000 -0.00002 0.00000 -0.00002 1.91638 A34 1.93361 -0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92707 0.00000 0.00001 0.00000 0.00001 1.92708 A36 1.89998 0.00000 0.00001 -0.00000 0.00001 1.89999 A37 1.89181 0.00000 0.00001 -0.00000 0.00001 1.89182 A38 1.89416 0.00000 0.00000 -0.00000 0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14706 0.00000 -0.00001 -0.00000 -0.00001 2.14705 A41 2.15503 -0.00000 0.00001 0.00000 0.00001 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11200 -0.00000 -0.00001 0.00000 -0.00001 2.11199 A44 2.24382 0.00000 0.00001 -0.00000 0.00001 2.24383 A45 1.99047 0.00000 -0.00000 -0.00000 -0.00000 1.99046 A46 2.08319 -0.00000 -0.00001 0.00000 -0.00001 2.08318 A47 2.20944 0.00000 0.00001 0.00000 0.00001 2.20946 A48 2.11744 0.00000 -0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00001 0.00000 0.00001 2.08919 A50 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 0.00000 -0.00000 2.09504 A53 2.08005 0.00000 0.00001 0.00000 0.00001 2.08006 A54 2.09101 0.00000 0.00001 -0.00000 0.00001 2.09101 A55 2.10482 -0.00000 -0.00001 -0.00000 -0.00001 2.10481 A56 2.08731 0.00000 0.00001 0.00000 0.00001 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 0.00000 2.09369 A58 2.09724 -0.00000 -0.00000 0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08764 0.00000 0.00001 0.00000 0.00001 2.08765 A62 2.10342 -0.00000 -0.00001 -0.00000 -0.00001 2.10340 A63 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A64 2.07895 0.00000 0.00001 -0.00000 0.00001 2.07896 A65 2.09772 0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09786 -0.00000 -0.00002 0.00000 -0.00001 2.09785 A67 2.13705 0.00001 0.00002 -0.00000 0.00002 2.13706 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 -0.00000 -0.00001 0.00000 -0.00001 2.08446 A71 2.10391 0.00000 0.00001 -0.00000 0.00001 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 -0.00000 0.00000 -0.00000 2.13204 A75 2.06617 0.00000 0.00001 -0.00000 0.00001 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 0.00000 -0.00000 2.12201 A78 2.08172 0.00000 0.00000 -0.00000 0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12207 A80 2.07940 -0.00000 -0.00000 0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00001 -0.00000 0.00001 2.08528 A82 2.05352 -0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 -0.00001 0.00000 -0.00001 2.14433 A84 3.14469 0.00000 -0.00000 0.00000 -0.00000 3.14468 A85 3.14225 -0.00000 -0.00002 0.00000 -0.00002 3.14224 D1 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D2 -3.14061 -0.00000 -0.00010 0.00000 -0.00010 -3.14071 D3 0.00838 0.00000 0.00002 0.00000 0.00002 0.00840 D4 -3.10460 -0.00000 -0.00003 0.00000 -0.00003 -3.10463 D5 1.18940 -0.00000 -0.00011 -0.00000 -0.00011 1.18929 D6 -0.92868 -0.00000 -0.00011 -0.00000 -0.00011 -0.92879 D7 -3.03224 0.00000 -0.00008 -0.00000 -0.00008 -3.03232 D8 0.01231 0.00000 0.00002 -0.00000 0.00002 0.01233 D9 3.04805 0.00000 0.00002 0.00000 0.00002 3.04807 D10 -0.01513 -0.00000 -0.00003 0.00000 -0.00003 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D12 -3.03819 -0.00000 -0.00003 -0.00000 -0.00003 -3.03822 D13 0.10633 0.00000 0.00001 -0.00000 0.00000 0.10633 D14 -1.58729 0.00000 0.00005 -0.00000 0.00005 -1.58724 D15 2.55577 -0.00000 0.00006 -0.00000 0.00006 2.55584 D16 0.50350 0.00000 0.00007 -0.00000 0.00007 0.50357 D17 1.42496 0.00000 0.00005 0.00000 0.00005 1.42501 D18 -0.71516 -0.00000 0.00006 0.00000 0.00006 -0.71510 D19 -2.76743 0.00000 0.00007 0.00000 0.00007 -2.76737 D20 -0.00605 -0.00000 -0.00001 0.00000 -0.00001 -0.00606 D21 3.12779 -0.00000 -0.00001 0.00000 -0.00001 3.12778 D22 -0.00258 -0.00000 -0.00001 -0.00000 -0.00001 -0.00260 D23 -3.13629 -0.00000 -0.00000 0.00000 -0.00000 -3.13629 D24 0.01044 0.00000 0.00003 0.00000 0.00003 0.01047 D25 -3.13421 -0.00000 -0.00001 0.00000 -0.00001 -3.13423 D26 -0.00713 -0.00000 -0.00002 0.00000 -0.00001 -0.00714 D27 3.13269 0.00000 0.00009 -0.00000 0.00009 3.13277 D28 0.01397 0.00000 0.00003 -0.00000 0.00003 0.01400 D29 -3.14048 0.00000 0.00002 -0.00000 0.00002 -3.14046 D30 0.88131 0.00000 -0.00000 0.00000 -0.00000 0.88131 D31 3.00777 0.00000 -0.00000 0.00000 -0.00000 3.00777 D32 -1.16143 -0.00000 -0.00001 0.00000 -0.00001 -1.16144 D33 3.01116 0.00000 -0.00002 0.00000 -0.00002 3.01113 D34 -1.14557 0.00000 -0.00002 0.00000 -0.00002 -1.14559 D35 0.96842 -0.00000 -0.00003 0.00000 -0.00003 0.96838 D36 -1.17288 -0.00000 -0.00002 -0.00000 -0.00002 -1.17290 D37 0.95358 -0.00000 -0.00002 0.00000 -0.00002 0.95356 D38 3.06757 -0.00000 -0.00003 -0.00000 -0.00003 3.06754 D39 -1.02047 0.00000 -0.00006 -0.00000 -0.00006 -1.02053 D40 1.09895 0.00000 -0.00007 -0.00000 -0.00007 1.09888 D41 -3.11894 0.00000 -0.00006 -0.00000 -0.00006 -3.11900 D42 3.14072 0.00000 -0.00008 -0.00000 -0.00008 3.14064 D43 -1.02304 -0.00000 -0.00009 -0.00000 -0.00009 -1.02313 D44 1.04225 0.00000 -0.00008 -0.00000 -0.00008 1.04217 D45 1.04577 -0.00000 -0.00009 -0.00000 -0.00009 1.04568 D46 -3.11799 -0.00000 -0.00009 -0.00000 -0.00010 -3.11809 D47 -1.05270 -0.00000 -0.00009 -0.00000 -0.00009 -1.05279 D48 -0.04908 -0.00000 -0.00001 -0.00000 -0.00002 -0.04909 D49 3.13924 -0.00000 -0.00002 -0.00000 -0.00002 3.13922 D50 2.02707 0.00000 0.00002 -0.00000 0.00001 2.02708 D51 -1.06780 0.00000 0.00001 -0.00000 0.00001 -1.06780 D52 -2.15168 0.00000 0.00001 -0.00001 0.00001 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99817 0.00000 -0.00008 0.00000 -0.00008 0.99809 D55 3.09743 0.00000 -0.00009 0.00000 -0.00009 3.09734 D56 -1.08681 0.00000 -0.00008 0.00000 -0.00008 -1.08689 D57 -1.12092 -0.00000 -0.00011 -0.00000 -0.00011 -1.12103 D58 0.97833 -0.00000 -0.00011 -0.00000 -0.00011 0.97821 D59 3.07727 -0.00000 -0.00010 -0.00000 -0.00010 3.07717 D60 3.08386 -0.00000 -0.00009 0.00000 -0.00009 3.08377 D61 -1.10007 -0.00000 -0.00010 0.00000 -0.00010 -1.10017 D62 0.99888 -0.00000 -0.00009 0.00000 -0.00009 0.99879 D63 2.33872 0.00000 0.00043 -0.00000 0.00043 2.33915 D64 -0.80093 0.00000 0.00032 -0.00000 0.00032 -0.80061 D65 -1.81267 0.00000 0.00044 -0.00000 0.00044 -1.81223 D66 1.33087 -0.00000 0.00033 0.00000 0.00033 1.33119 D67 0.27616 0.00000 0.00043 -0.00000 0.00043 0.27658 D68 -2.86349 0.00000 0.00032 0.00000 0.00032 -2.86317 D69 -0.01425 -0.00000 -0.00003 -0.00000 -0.00003 -0.01428 D70 3.14130 -0.00000 -0.00002 0.00000 -0.00002 3.14128 D71 3.09597 -0.00000 0.00002 -0.00000 0.00002 3.09600 D72 -0.03166 0.00000 0.00003 0.00000 0.00004 -0.03162 D73 2.84876 0.00000 0.00001 -0.00000 0.00001 2.84877 D74 -0.29230 0.00000 0.00002 -0.00000 0.00002 -0.29228 D75 -0.30746 -0.00000 -0.00000 -0.00000 -0.00000 -0.30747 D76 2.83466 -0.00000 0.00001 -0.00000 0.00001 2.83467 D77 3.12860 0.00000 0.00003 -0.00000 0.00003 3.12862 D78 -0.03689 0.00000 0.00003 -0.00000 0.00003 -0.03686 D79 -0.01352 0.00000 0.00001 0.00000 0.00001 -0.01351 D80 3.10418 0.00000 0.00001 -0.00000 0.00001 3.10419 D81 -3.13198 -0.00000 -0.00003 0.00000 -0.00003 -3.13201 D82 0.00315 -0.00000 -0.00002 0.00000 -0.00002 0.00313 D83 0.01013 -0.00000 -0.00002 0.00000 -0.00002 0.01012 D84 -3.13793 0.00000 -0.00001 -0.00000 -0.00001 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D86 3.13736 -0.00000 -0.00001 -0.00000 -0.00001 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01946 -0.00000 -0.00001 -0.00000 -0.00001 0.01945 D89 3.14122 -0.00000 -0.00003 0.00000 -0.00003 3.14119 D90 0.00307 -0.00000 -0.00001 0.00000 -0.00001 0.00305 D91 0.01073 -0.00000 -0.00002 0.00000 -0.00002 0.01072 D92 -3.12742 0.00000 -0.00000 0.00000 -0.00000 -3.12742 D93 3.13863 0.00000 0.00002 -0.00000 0.00002 3.13866 D94 -0.00085 0.00000 0.00002 -0.00000 0.00002 -0.00083 D95 -0.00640 0.00000 0.00001 -0.00000 0.00001 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D97 -0.00028 0.00000 0.00001 0.00000 0.00001 -0.00027 D98 -3.13533 -0.00000 -0.00000 0.00000 -0.00000 -3.13534 D99 3.13919 0.00000 0.00001 0.00000 0.00001 3.13920 D100 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09796 -0.00000 -0.00002 0.00000 -0.00002 -3.09797 D102 0.02885 -0.00000 -0.00001 0.00000 -0.00001 0.02884 D103 -0.00074 -0.00000 -0.00001 0.00000 -0.00001 -0.00075 D104 3.12607 -0.00000 -0.00001 -0.00000 -0.00001 3.12606 D105 -0.03501 0.00000 0.00003 -0.00000 0.00003 -0.03498 D106 3.09506 0.00000 0.00003 -0.00000 0.00003 3.09508 D107 -3.13115 0.00000 0.00002 0.00000 0.00002 -3.13113 D108 -0.00109 0.00000 0.00002 0.00000 0.00002 -0.00107 D109 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D111 0.01479 -0.00000 -0.00001 0.00000 -0.00001 0.01478 D112 -3.12440 -0.00000 -0.00001 0.00000 -0.00001 -3.12440 D113 -3.14105 0.00000 0.00001 0.00000 0.00001 -3.14104 D114 -0.00149 0.00000 0.00001 -0.00000 0.00001 -0.00148 D115 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00185 D116 3.13770 0.00000 0.00001 -0.00000 0.00001 3.13771 D117 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D118 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D119 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D120 0.00202 -0.00000 -0.00001 0.00000 -0.00001 0.00201 D121 3.13172 -0.00000 -0.00001 -0.00000 -0.00001 3.13170 D122 0.00145 -0.00000 -0.00001 -0.00000 -0.00001 0.00144 D123 -0.00981 -0.00000 -0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001564 0.000006 NO RMS Displacement 0.000299 0.000004 NO Predicted change in Energy=-4.157298D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998051 7.959875 6.679554 2 9 0 -2.064869 10.775456 2.823049 3 9 0 2.419959 9.554928 0.018267 4 8 0 1.044856 8.400302 4.454236 5 7 0 1.092556 11.115118 5.123303 6 7 0 2.056457 10.808954 6.015562 7 7 0 2.800382 12.353846 4.535349 8 7 0 -0.522651 7.364119 6.467370 9 7 0 3.819491 4.317021 11.938809 10 6 0 3.054232 11.580031 5.621919 11 6 0 1.557290 12.026506 4.245358 12 6 0 -0.153848 10.397629 5.125032 13 6 0 -0.095299 9.165686 4.178130 14 6 0 -1.388806 8.304636 4.352356 15 6 0 -1.360940 7.081312 3.429144 16 6 0 -1.512521 7.859438 5.780979 17 6 0 -2.201505 7.289070 8.044140 18 6 0 -0.883912 7.042022 7.755055 19 6 0 3.024887 4.784660 11.230609 20 6 0 0.118506 6.472684 8.662163 21 6 0 -0.083084 6.450264 10.049403 22 6 0 0.864729 5.895781 10.894657 23 6 0 2.044314 5.357262 10.361275 24 6 0 2.261026 5.385432 8.977204 25 6 0 1.304634 5.938949 8.139584 26 6 0 0.032414 9.655122 2.744641 27 6 0 1.175282 9.360381 2.002064 28 6 0 1.310891 9.852735 0.711459 29 6 0 0.338014 10.644863 0.116707 30 6 0 -0.807301 10.946597 0.847591 31 6 0 -0.939699 10.451100 2.135425 32 1 0 4.000595 11.588800 6.144554 33 1 0 0.960591 12.413030 3.431089 34 1 0 0.909679 8.007572 5.336198 35 1 0 -2.252715 8.928875 4.106255 36 1 0 -2.738880 7.090529 8.960618 37 1 0 -0.979756 6.890278 10.475560 38 1 0 0.707552 5.883451 11.968453 39 1 0 3.177421 4.970976 8.569301 40 1 0 1.464448 5.958239 7.066822 41 1 0 1.957823 8.757778 2.446329 42 1 0 0.481261 11.014239 -0.893018 43 1 0 -1.600144 11.560972 0.433739 44 1 0 -0.963102 11.069051 4.832436 45 1 0 -0.321218 10.070216 6.152901 46 1 0 -0.468324 6.485585 3.631275 47 1 0 -2.245119 6.457310 3.585025 48 1 0 -1.336906 7.394326 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865281 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635851 4.239401 4.785592 0.000000 5 N 5.395419 3.921208 5.500689 2.796453 0.000000 6 N 5.840051 5.213310 6.137774 3.043465 1.348692 7 N 7.584618 5.393882 5.327542 4.326541 2.190161 8 N 2.554907 5.224628 7.419537 2.753809 4.299465 9 N 9.349279 12.626724 13.095560 8.966081 10.005070 10 C 7.131217 5.889500 5.992017 3.938496 2.076760 11 C 6.573730 4.087558 4.972042 3.668184 1.348107 12 C 4.055696 3.015607 5.780457 2.424082 1.438165 13 C 4.017097 2.882154 4.876730 1.400715 2.470757 14 C 2.850329 2.983420 5.903749 2.437672 3.827574 15 C 3.743951 3.809143 5.661100 2.928892 5.016115 16 C 1.739058 4.190179 7.179689 2.931375 4.221186 17 C 1.716554 6.279598 9.534499 4.965995 5.832733 18 C 2.543372 6.297450 8.779985 4.057151 5.236664 19 C 8.189620 11.510097 12.199919 7.931748 9.005987 20 C 3.981884 7.574710 9.461176 4.720221 5.918150 21 C 4.704449 8.651876 10.794807 6.031649 6.885453 22 C 6.078540 9.876469 11.580327 6.912604 7.784723 23 C 6.764178 10.152195 11.168676 6.719532 7.841881 24 C 6.290059 9.254154 9.882941 5.570076 7.003369 25 C 4.972818 7.937940 8.959634 4.439316 5.994635 26 C 5.247963 2.379053 3.625400 2.349963 2.985552 27 C 6.423164 3.629743 2.350005 2.636647 3.581630 28 C 7.600530 4.087296 1.341356 4.023520 4.594088 29 C 7.836418 3.621489 2.352051 4.934758 5.084926 30 C 6.908812 2.348020 3.611057 4.787692 4.681834 31 C 5.576031 1.357955 4.070969 3.677107 3.674016 32 H 7.901669 6.963030 6.645784 4.664771 3.118337 33 H 6.786307 3.493533 4.684641 4.141970 2.136721 34 H 4.132461 4.777556 5.740701 0.974867 3.120194 35 H 2.848921 2.256495 6.239990 3.357746 4.123698 36 H 2.454829 7.190461 10.613789 6.028237 6.752941 37 H 4.430261 8.650607 11.314301 6.529592 7.126739 38 H 6.783471 10.735756 12.618202 7.931694 8.624074 39 H 7.116257 9.705309 9.731729 5.765576 7.346567 40 H 4.906161 7.326068 7.970653 3.600741 5.523493 41 H 6.566393 4.516082 2.597018 2.234499 3.670412 42 H 8.875731 4.510981 2.592022 5.978581 6.048138 43 H 7.343858 2.557696 4.511990 5.757626 5.425996 44 H 4.149679 2.310351 6.075681 3.361124 2.076646 45 H 3.449107 3.824343 6.738940 2.745948 2.037314 46 H 4.226707 4.648138 5.551295 2.575485 5.108333 47 H 3.521465 4.388563 6.639273 3.918506 5.933089 48 H 4.641979 3.486613 4.936557 3.313430 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326987 6.298621 0.000000 9 N 8.963166 10.974532 7.620738 0.000000 10 C 1.321011 1.357889 5.593102 9.656088 0.000000 11 C 2.205725 1.317772 5.567885 11.123979 2.082089 12 C 2.418198 3.591934 3.337674 9.959356 3.454960 13 C 3.272086 4.321683 2.944298 9.953053 4.222930 14 C 4.572494 5.829141 2.471453 10.029042 5.663973 15 C 5.680095 6.807342 3.164416 10.338886 6.673865 16 C 4.635976 6.352356 1.302427 8.882451 5.892651 17 C 5.885147 7.936148 2.304428 7.762340 7.204323 18 C 5.085409 7.221911 1.375641 6.859404 6.375952 19 C 8.026624 10.107892 6.475112 1.162596 8.811091 20 C 5.437223 7.668841 2.454150 5.392642 6.629221 21 C 6.312503 8.577380 3.722809 4.832253 7.467254 22 C 7.026027 9.267910 4.866386 3.509039 8.056450 23 C 6.971823 9.135931 5.077330 2.592676 7.886969 24 C 6.182861 8.281291 4.238316 3.513035 7.089441 25 C 5.365972 7.508573 2.857687 4.836245 6.420400 26 C 4.015844 4.260445 4.406303 11.285832 4.595148 27 C 4.356948 4.244916 5.177547 11.452782 4.643344 28 C 5.440931 4.805858 6.533422 12.766776 5.489572 29 C 6.146256 5.339314 7.199649 13.853677 6.209648 30 C 5.909990 5.347456 6.670614 13.724926 6.173077 31 C 4.915331 4.834075 5.335647 12.505325 5.420480 32 H 2.098683 2.148337 6.197733 9.299729 1.081124 33 H 3.233185 2.146560 6.075402 12.087182 3.142762 34 H 3.102318 4.806892 1.935239 8.104421 4.176506 35 H 5.074359 6.119505 3.319103 10.931138 6.122871 36 H 6.745020 8.830002 3.347059 7.718433 8.053737 37 H 6.668298 8.912134 4.061903 5.638752 7.862867 38 H 7.843279 10.074571 5.828180 3.484071 8.845135 39 H 6.469941 8.421502 4.882190 3.491918 7.237530 40 H 4.998506 7.006916 2.506871 5.654739 6.018281 41 H 4.117825 4.243303 4.925831 10.643933 4.387664 42 H 7.088855 6.053102 8.276867 14.854369 7.027425 43 H 6.715134 6.067659 7.428275 14.636048 6.969992 44 H 3.253487 3.987828 4.073516 10.907046 4.125937 45 H 2.493579 4.192353 2.731744 9.149943 3.735658 46 H 5.545346 6.777778 2.969547 9.597038 6.505724 47 H 6.583911 7.818525 3.478091 10.542582 7.646851 48 H 6.031348 6.808140 4.165806 11.286730 6.877434 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304522 1.554907 0.000000 14 C 4.747973 2.550052 1.563624 0.000000 15 C 5.799760 3.915490 2.550969 1.532847 0.000000 16 C 5.398733 2.952739 2.506775 1.501489 2.481851 17 C 7.141609 4.730457 4.785794 3.914220 4.695519 18 C 6.566774 4.325518 4.233940 3.664351 4.352310 19 C 10.168181 8.881883 8.869409 8.898386 9.239748 20 C 7.240387 5.290620 5.234933 4.919600 5.472081 21 C 8.214149 6.311586 6.468811 6.131879 6.771924 22 C 9.070756 7.388688 7.531645 7.326848 7.879909 23 C 9.062033 7.593119 7.570556 7.521996 7.913440 24 C 8.184710 6.767050 6.547801 6.575123 6.839270 25 C 7.230987 5.576246 5.297618 5.214804 5.531593 26 C 3.193879 2.500454 1.520115 2.535434 3.005741 27 C 3.505213 3.549000 2.527359 3.634972 3.696368 28 C 4.156253 4.682094 3.803579 4.789688 4.712248 29 C 4.521209 5.038489 4.344063 5.138024 5.153405 30 C 4.278121 4.361751 3.843316 4.427356 4.680957 31 C 3.628867 3.091629 2.556940 3.118299 3.634093 32 H 3.125424 4.440464 5.149239 6.560743 7.512454 33 H 1.080965 2.858892 3.495457 4.821546 5.815216 34 H 4.214399 2.624510 1.921544 2.517782 3.106529 35 H 4.912312 2.756880 2.171564 1.093883 2.160378 36 H 8.065644 5.686036 5.845253 4.953062 5.700526 37 H 8.463619 6.450719 6.754063 6.297726 7.059304 38 H 9.904815 8.243313 8.491570 8.262068 8.867543 39 H 8.432189 7.239399 6.898455 7.053108 7.174361 40 H 6.692768 5.108582 4.589670 4.584208 4.740971 41 H 3.752534 3.784669 2.716769 3.877912 3.845862 42 H 5.346535 6.082804 5.428270 6.192984 6.127211 43 H 4.971374 5.045134 4.692805 5.099407 5.394166 44 H 2.759304 1.091473 2.191802 2.837903 4.246124 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931443 4.199320 2.760641 2.162450 1.092021 47 H 6.775714 4.719232 3.508390 2.175933 1.093366 48 H 5.771088 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729217 6.613685 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230058 0.000000 21 C 4.716832 3.035191 2.501107 3.718732 1.401990 22 C 5.971346 4.412312 3.772097 2.452292 2.423571 23 C 6.315938 5.208452 4.266767 1.430083 2.799979 24 C 5.529577 4.940509 3.758799 2.454026 2.423171 25 C 4.145800 3.758317 2.480799 3.721034 1.401735 26 C 3.851058 6.218785 5.724700 10.231713 6.719553 27 C 4.874147 7.224936 6.535439 10.465386 7.335699 28 C 6.135545 8.525111 7.894904 11.801512 8.721251 29 C 6.577769 8.975226 8.533341 12.848349 9.512102 30 C 5.862269 8.192168 7.935025 12.667367 9.052102 31 C 4.509423 6.819348 6.573063 11.425798 7.716599 32 H 6.665941 7.782169 6.864787 8.550805 6.898088 33 H 5.689768 7.585121 7.137689 11.103417 7.959960 34 H 2.467149 4.186724 3.162297 7.043106 3.747516 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609909 2.938616 37 H 4.823090 2.750184 2.726419 4.587035 2.160781 38 H 6.864261 5.083169 4.650566 2.668669 3.409652 39 H 6.173614 5.880663 4.631053 2.672179 3.408917 40 H 3.759028 4.020631 2.676386 4.598845 2.149727 41 H 4.895936 7.126893 6.261137 9.699890 6.873233 42 H 7.646579 10.047234 9.614123 13.865786 10.585783 43 H 6.503999 8.748085 8.633398 13.560300 9.826057 44 H 3.391638 5.112431 4.976438 9.815001 6.079744 45 H 2.538713 3.853186 3.471812 8.057086 4.408173 46 H 2.756636 4.808625 4.181853 8.534960 5.065014 47 H 2.706451 4.536236 4.425373 9.435342 5.600383 48 H 3.435117 5.728709 5.403585 10.204556 6.512122 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412757 1.386606 0.000000 26 C 7.977719 9.013776 8.973987 7.876662 6.673372 27 C 8.649389 9.548723 9.308951 8.101335 7.027949 28 C 10.035794 10.934078 10.670807 9.443627 8.396118 29 C 10.790293 11.789632 11.654242 10.481794 9.351285 30 C 10.267173 11.368815 11.396603 10.316579 9.094502 31 C 8.909070 10.036485 10.125025 9.094810 7.838779 32 H 7.637332 8.050317 7.774306 7.037882 6.570324 33 H 8.969165 9.909015 9.949160 9.046417 8.012616 34 H 5.062123 5.946272 5.793353 4.686009 3.506303 35 H 6.794985 8.062290 8.387261 7.527017 6.153221 36 H 2.940858 4.260743 5.276836 5.282678 4.283718 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203454 8.986664 8.614950 7.356425 6.386361 42 H 11.869496 12.856708 12.692660 11.500970 10.393479 43 H 10.994626 12.149107 12.260672 11.226608 9.971205 44 H 7.023132 8.176443 8.499244 7.738064 6.511359 45 H 5.323860 6.427801 6.746709 6.049122 4.863915 46 H 6.429776 7.408213 7.271819 6.102347 4.875145 47 H 6.816350 7.963492 8.094869 7.108436 5.797711 48 H 7.826362 8.919511 8.902283 7.776703 6.499638 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571802 5.487118 6.306104 7.116211 7.182348 33 H 2.989780 3.377406 3.751561 3.807774 3.456926 34 H 3.193772 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045366 5.007739 5.056974 4.096256 36 H 7.272934 8.300263 9.595783 10.015753 9.188115 37 H 8.272603 9.085468 10.457575 11.096813 10.448983 38 H 9.987993 10.565827 11.951533 12.777772 12.312749 39 H 8.109190 8.148867 9.437223 10.568896 10.545656 40 H 5.865059 6.108188 7.455288 8.457978 8.289957 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937416 4.861370 4.910288 3.989769 45 H 3.451607 4.469096 5.685100 6.099216 5.399132 46 H 3.329088 3.690558 4.798816 5.504722 5.269196 47 H 4.014898 4.757387 5.694866 6.019751 5.451106 48 H 2.667906 3.212605 3.980629 4.301514 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463280 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431250 4.799208 4.800010 0.000000 35 H 2.815200 7.094629 4.787539 3.516006 0.000000 36 H 7.817528 8.578180 8.520023 5.223923 5.213512 37 H 9.068567 8.101705 9.159165 5.588502 6.807668 38 H 10.966553 8.792777 10.751093 6.967033 8.935991 39 H 9.400915 7.095957 9.311269 4.981619 8.066605 40 H 7.091150 6.243864 7.425413 2.739087 5.604189 41 H 3.370405 5.085713 3.914727 3.164294 4.529156 42 H 3.392303 7.889440 4.569932 6.930131 6.067627 43 H 2.136291 7.998905 4.033296 6.554386 4.565212 44 H 2.766998 5.160435 2.733249 3.624050 2.602075 45 H 4.082610 4.580856 3.813145 2.537047 3.036791 46 H 4.264396 7.233990 6.100531 2.668726 3.062568 47 H 4.444752 8.478934 6.765418 3.927171 2.525940 48 H 3.092322 7.761387 5.618399 3.761692 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330164 0.000000 38 H 4.730962 2.467679 0.000000 39 H 6.296686 4.959805 4.299662 0.000000 40 H 4.747263 4.296781 4.960289 2.483226 0.000000 41 H 8.202115 8.751313 10.024758 7.301923 5.424924 42 H 11.084175 12.181387 13.848957 11.546679 9.480973 43 H 9.694805 11.092269 13.061751 11.508282 9.207613 44 H 6.001992 7.021914 8.977988 8.264056 6.083246 45 H 4.754671 5.406575 7.239338 6.639406 4.575173 46 H 5.824369 6.875287 8.441195 6.322151 3.977019 47 H 5.435234 7.019123 8.906708 7.513731 5.112032 48 H 6.733176 8.117072 9.917765 8.033313 5.644220 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905083 4.471727 0.000000 45 H 4.544798 7.154028 6.047051 1.775758 0.000000 46 H 3.528902 6.471449 6.104491 4.764006 4.385181 47 H 4.924784 6.946338 6.032741 4.946489 4.832026 48 H 3.566282 5.209168 4.607175 4.432586 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772247 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740527 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704313933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2160696943 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000249 -0.000154 0.000144 Rot= 1.000000 0.000005 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(RAPFD) = -1794.24254069 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 -0.000001215 -0.000000865 2 9 -0.000000057 -0.000000515 -0.000000453 3 9 0.000000993 0.000001099 0.000000632 4 8 0.000000232 0.000000427 -0.000000036 5 7 -0.000000606 0.000000285 0.000000477 6 7 -0.000000931 0.000000478 0.000000486 7 7 -0.000000819 0.000000807 0.000000866 8 7 0.000000194 -0.000000451 -0.000000278 9 7 -0.000000331 0.000000541 0.000000521 10 6 -0.000000979 0.000000840 0.000001102 11 6 -0.000001001 0.000000415 0.000000499 12 6 -0.000000419 -0.000000164 -0.000000044 13 6 0.000000132 0.000000027 -0.000000082 14 6 0.000000464 -0.000000581 -0.000000466 15 6 0.000000937 -0.000000332 -0.000000498 16 6 -0.000000004 -0.000000482 -0.000000485 17 6 -0.000000233 -0.000000936 -0.000000690 18 6 -0.000000268 -0.000000552 -0.000000461 19 6 -0.000000123 0.000000265 0.000000608 20 6 -0.000000207 -0.000000313 -0.000000153 21 6 -0.000000543 -0.000000467 -0.000000308 22 6 -0.000000720 -0.000000194 -0.000000023 23 6 -0.000000316 0.000000182 0.000000159 24 6 0.000000186 0.000000282 0.000000101 25 6 0.000000033 0.000000152 -0.000000086 26 6 0.000000429 0.000000156 0.000000092 27 6 0.000000668 0.000000538 0.000000247 28 6 0.000000809 0.000000650 0.000000328 29 6 0.000000733 0.000000412 0.000000181 30 6 0.000000460 0.000000078 -0.000000184 31 6 0.000000168 -0.000000126 -0.000000135 32 1 -0.000001140 0.000001076 0.000001140 33 1 -0.000000663 0.000000376 0.000000520 34 1 0.000000205 0.000000041 0.000000332 35 1 0.000000149 -0.000000679 -0.000000643 36 1 -0.000000411 -0.000001194 -0.000000969 37 1 -0.000000707 -0.000000842 -0.000000481 38 1 -0.000000822 -0.000000412 -0.000000121 39 1 0.000000322 0.000000606 0.000000432 40 1 0.000000388 0.000000217 0.000000101 41 1 0.000000675 0.000000741 0.000000427 42 1 0.000000805 0.000000535 0.000000252 43 1 0.000000335 -0.000000204 -0.000000237 44 1 -0.000000622 -0.000000333 -0.000000089 45 1 -0.000000653 -0.000000241 -0.000000022 46 1 0.000001098 -0.000000096 -0.000000357 47 1 0.000001120 -0.000000645 -0.000000807 48 1 0.000001127 -0.000000246 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000043 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -3.96D-09 DEPred=-4.16D-09 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.06D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00000 0.00077 0.00303 0.00362 0.00423 Eigenvalues --- 0.00703 0.00796 0.00949 0.01311 0.01597 Eigenvalues --- 0.01639 0.01801 0.01911 0.01954 0.02063 Eigenvalues --- 0.02106 0.02138 0.02158 0.02163 0.02178 Eigenvalues --- 0.02199 0.02209 0.02227 0.02237 0.02261 Eigenvalues --- 0.02289 0.02333 0.02360 0.02371 0.02411 Eigenvalues --- 0.02495 0.02612 0.03524 0.04037 0.04533 Eigenvalues --- 0.04648 0.04935 0.05146 0.05412 0.05483 Eigenvalues --- 0.05619 0.05721 0.05937 0.06667 0.06988 Eigenvalues --- 0.07534 0.08074 0.08682 0.09027 0.12368 Eigenvalues --- 0.14039 0.15026 0.15307 0.15560 0.15646 Eigenvalues --- 0.15682 0.15927 0.15959 0.15995 0.16012 Eigenvalues --- 0.16019 0.16039 0.16072 0.16837 0.17865 Eigenvalues --- 0.18415 0.19756 0.20457 0.21490 0.22053 Eigenvalues --- 0.22288 0.22626 0.22730 0.22834 0.23747 Eigenvalues --- 0.23874 0.24212 0.24366 0.24702 0.24796 Eigenvalues --- 0.25007 0.25567 0.25759 0.26286 0.27284 Eigenvalues --- 0.28147 0.28758 0.29474 0.29685 0.30079 Eigenvalues --- 0.32371 0.32856 0.35088 0.36018 0.36956 Eigenvalues --- 0.37661 0.39336 0.41234 0.41347 0.41900 Eigenvalues --- 0.42950 0.43588 0.45224 0.45662 0.46316 Eigenvalues --- 0.46597 0.46989 0.47266 0.47596 0.48248 Eigenvalues --- 0.48623 0.49208 0.49564 0.49761 0.49870 Eigenvalues --- 0.50287 0.50765 0.51640 0.51803 0.52735 Eigenvalues --- 0.54797 0.55190 0.55984 0.58404 0.59535 Eigenvalues --- 0.60651 0.61836 0.62394 0.62900 0.63762 Eigenvalues --- 0.64983 0.65977 0.67373 0.67841 0.74080 Eigenvalues --- 0.78095 0.84722 1.38696 Eigenvalue 1 is 2.77D-06 Eigenvector: D65 D63 D67 D15 D16 1 -0.29815 -0.28373 -0.28100 0.27152 0.26499 D66 D64 D68 D14 D18 1 -0.24949 -0.23506 -0.23233 0.23223 0.19381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.55154833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.98574 0.01426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011919 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 3.28634 -0.00000 0.00000 0.00001 0.00001 3.28635 R2 3.24382 -0.00000 0.00000 -0.00001 -0.00001 3.24381 R3 2.56616 0.00000 -0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R6 1.84223 0.00000 -0.00000 0.00001 0.00001 1.84224 R7 2.54866 -0.00000 -0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 0.00001 0.00001 2.71774 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 -0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 -0.00001 -0.00001 2.95481 R22 2.87260 0.00000 -0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 0.00000 2.83741 R25 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00001 -0.00001 2.59151 R30 2.04241 -0.00000 0.00000 -0.00001 -0.00001 2.04240 R31 2.77206 0.00000 -0.00000 -0.00001 -0.00001 2.77206 R32 2.70247 0.00000 0.00000 0.00002 0.00002 2.70249 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64937 R34 2.64890 0.00000 -0.00000 -0.00000 -0.00000 2.64889 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00001 0.00001 2.64962 R38 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00001 0.00001 2.64793 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 -0.00000 0.00000 0.00000 2.63510 R44 2.63868 0.00000 -0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00001 -0.00001 1.86041 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 -0.00000 -0.00001 -0.00001 2.10057 A5 2.26117 -0.00000 0.00000 0.00001 0.00001 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 -0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 -0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 -0.00000 -0.00001 -0.00001 1.94109 A16 1.91278 0.00000 0.00000 0.00000 0.00001 1.91278 A17 1.85838 0.00000 0.00000 -0.00001 -0.00001 1.85837 A18 1.93055 0.00000 0.00000 0.00001 0.00001 1.93057 A19 1.91935 0.00000 -0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 -0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 -0.00000 -0.00001 -0.00001 1.92146 A22 1.92890 -0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A25 1.89900 -0.00000 -0.00000 -0.00000 -0.00000 1.89899 A26 1.93038 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 -0.00000 0.00001 0.00001 1.91502 A29 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91550 A31 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 -0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 -0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 -0.00000 0.00000 0.00000 1.89417 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 -0.00001 -0.00001 2.14704 A41 2.15505 -0.00000 -0.00000 0.00001 0.00001 2.15506 A42 1.92694 0.00000 -0.00000 0.00000 0.00000 1.92695 A43 2.11199 -0.00000 0.00000 -0.00001 -0.00001 2.11199 A44 2.24383 0.00000 -0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 -0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 -0.00000 0.00000 0.00000 2.08920 A50 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 -0.00000 -0.00001 -0.00001 2.08005 A54 2.09101 0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00001 0.00001 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09724 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 -0.00000 -0.00000 -0.00000 2.08764 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 -0.00000 0.00000 0.00000 2.07897 A65 2.09772 -0.00000 0.00000 -0.00001 -0.00001 2.09771 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 -0.00000 0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 -0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12200 A78 2.08173 0.00000 -0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 -0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00001 -0.00001 3.14467 A85 3.14224 -0.00000 0.00000 -0.00001 -0.00001 3.14222 D1 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00077 D2 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 -0.00000 -0.00000 -0.00003 -0.00003 0.00837 D4 -3.10463 -0.00000 0.00000 -0.00002 -0.00002 -3.10465 D5 1.18929 0.00000 0.00000 -0.00002 -0.00002 1.18927 D6 -0.92879 0.00000 0.00000 -0.00002 -0.00002 -0.92882 D7 -3.03232 -0.00000 0.00000 -0.00003 -0.00003 -3.03234 D8 0.01233 0.00000 -0.00000 -0.00002 -0.00002 0.01231 D9 3.04807 0.00000 -0.00000 0.00001 0.00001 3.04808 D10 -0.01516 0.00000 0.00000 0.00003 0.00003 -0.01513 D11 3.12939 0.00000 -0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10633 0.00000 -0.00000 -0.00004 -0.00004 0.10629 D14 -1.58724 0.00000 -0.00000 -0.00009 -0.00009 -1.58733 D15 2.55584 -0.00000 -0.00000 -0.00010 -0.00011 2.55573 D16 0.50357 0.00000 -0.00000 -0.00010 -0.00010 0.50346 D17 1.42501 -0.00000 -0.00000 -0.00005 -0.00005 1.42496 D18 -0.71510 -0.00000 -0.00000 -0.00007 -0.00007 -0.71516 D19 -2.76737 0.00000 -0.00000 -0.00006 -0.00007 -2.76743 D20 -0.00606 -0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00001 0.00001 3.12779 D22 -0.00260 0.00000 0.00000 0.00002 0.00002 -0.00258 D23 -3.13629 -0.00000 0.00000 0.00001 0.00001 -3.13629 D24 0.01047 -0.00000 -0.00000 -0.00003 -0.00003 0.01044 D25 -3.13423 -0.00000 0.00000 0.00001 0.00001 -3.13421 D26 -0.00714 -0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 -0.00000 -0.00000 0.00002 0.00002 3.13279 D28 0.01400 -0.00000 -0.00000 -0.00003 -0.00003 0.01398 D29 -3.14046 0.00000 -0.00000 0.00001 0.00001 -3.14046 D30 0.88131 0.00000 0.00000 -0.00002 -0.00002 0.88129 D31 3.00777 -0.00000 0.00000 -0.00002 -0.00002 3.00775 D32 -1.16144 0.00000 0.00000 -0.00001 -0.00001 -1.16145 D33 3.01113 -0.00000 0.00000 -0.00001 -0.00001 3.01112 D34 -1.14559 -0.00000 0.00000 -0.00001 -0.00001 -1.14560 D35 0.96838 0.00000 0.00000 -0.00000 0.00000 0.96839 D36 -1.17290 0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00001 0.00001 3.06755 D39 -1.02053 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00001 1.09889 D41 -3.11900 0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D43 -1.02313 0.00000 0.00000 0.00001 0.00001 -1.02312 D44 1.04217 0.00000 0.00000 0.00001 0.00001 1.04218 D45 1.04568 -0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00001 0.00001 -3.11808 D47 -1.05279 0.00000 0.00000 0.00000 0.00001 -1.05278 D48 -0.04909 0.00000 0.00000 0.00004 0.00004 -0.04905 D49 3.13922 -0.00000 0.00000 0.00003 0.00003 3.13925 D50 2.02708 -0.00000 -0.00000 0.00002 0.00002 2.02710 D51 -1.06780 -0.00000 -0.00000 0.00001 0.00001 -1.06778 D52 -2.15168 0.00000 -0.00000 0.00004 0.00004 -2.15164 D53 1.03663 0.00000 0.00000 0.00003 0.00003 1.03666 D54 0.99809 -0.00000 0.00000 -0.00003 -0.00003 0.99807 D55 3.09734 -0.00000 0.00000 -0.00003 -0.00003 3.09731 D56 -1.08689 0.00000 0.00000 -0.00003 -0.00002 -1.08692 D57 -1.12103 -0.00000 0.00000 -0.00004 -0.00004 -1.12107 D58 0.97821 -0.00000 0.00000 -0.00004 -0.00004 0.97818 D59 3.07717 -0.00000 0.00000 -0.00004 -0.00004 3.07713 D60 3.08377 0.00000 0.00000 -0.00003 -0.00003 3.08374 D61 -1.10017 0.00000 0.00000 -0.00003 -0.00003 -1.10020 D62 0.99879 0.00000 0.00000 -0.00003 -0.00003 0.99876 D63 2.33915 -0.00000 -0.00001 0.00010 0.00010 2.33925 D64 -0.80061 -0.00000 -0.00000 0.00009 0.00008 -0.80052 D65 -1.81223 -0.00000 -0.00001 0.00011 0.00010 -1.81213 D66 1.33119 -0.00000 -0.00000 0.00009 0.00009 1.33128 D67 0.27658 -0.00000 -0.00001 0.00010 0.00010 0.27668 D68 -2.86317 -0.00000 -0.00000 0.00009 0.00008 -2.86309 D69 -0.01428 0.00000 0.00000 0.00003 0.00003 -0.01425 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 0.00000 -0.00000 0.00003 0.00003 3.09602 D72 -0.03162 -0.00000 -0.00000 -0.00001 -0.00001 -0.03163 D73 2.84877 -0.00000 -0.00000 0.00003 0.00003 2.84880 D74 -0.29228 -0.00000 -0.00000 0.00004 0.00004 -0.29224 D75 -0.30747 0.00000 0.00000 0.00007 0.00007 -0.30740 D76 2.83467 0.00000 -0.00000 0.00008 0.00008 2.83475 D77 3.12862 -0.00000 -0.00000 0.00001 0.00001 3.12863 D78 -0.03686 0.00000 -0.00000 0.00002 0.00001 -0.03685 D79 -0.01351 -0.00000 -0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 -0.00000 0.00001 0.00001 3.10420 D81 -3.13201 0.00000 0.00000 -0.00001 -0.00001 -3.13202 D82 0.00313 -0.00000 0.00000 -0.00001 -0.00001 0.00312 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01011 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 -0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14119 D90 0.00305 -0.00000 0.00000 -0.00001 -0.00001 0.00305 D91 0.01072 0.00000 0.00000 -0.00001 -0.00001 0.01071 D92 -3.12742 -0.00000 0.00000 -0.00001 -0.00001 -3.12743 D93 3.13866 -0.00000 -0.00000 0.00001 0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 0.00001 0.00001 -0.00083 D95 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 -0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00001 -0.00001 -3.09798 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00001 0.00001 3.12607 D105 -0.03498 0.00000 -0.00000 -0.00001 -0.00001 -0.03499 D106 3.09508 0.00000 -0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 -0.00000 -0.00002 -0.00002 -3.13115 D108 -0.00107 -0.00000 -0.00000 -0.00001 -0.00001 -0.00108 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 0.00000 0.00000 0.00001 0.00001 0.00225 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 -0.00000 0.00001 0.00001 -0.00147 D115 -0.00185 -0.00000 -0.00000 -0.00001 -0.00001 -0.00186 D116 3.13771 0.00000 -0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D119 -3.13950 -0.00000 -0.00000 -0.00002 -0.00002 -3.13951 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00002 0.00002 3.13172 D122 0.00144 0.00000 0.00000 0.00001 0.00001 0.00145 D123 -0.00981 0.00000 0.00000 0.00001 0.00001 -0.00980 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000615 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.631464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998102 7.959723 6.679489 2 9 0 -2.064854 10.775547 2.823116 3 9 0 2.419848 9.554891 0.018184 4 8 0 1.044838 8.400262 4.454180 5 7 0 1.092629 11.115025 5.123311 6 7 0 2.056486 10.808860 6.015620 7 7 0 2.800525 12.353658 4.535371 8 7 0 -0.522655 7.364135 6.467367 9 7 0 3.819569 4.317268 11.938879 10 6 0 3.054307 11.579879 5.621982 11 6 0 1.557421 12.026376 4.245360 12 6 0 -0.153808 10.397587 5.125046 13 6 0 -0.095313 9.165667 4.178111 14 6 0 -1.388823 8.304635 4.352341 15 6 0 -1.360993 7.081330 3.429103 16 6 0 -1.512535 7.859406 5.780955 17 6 0 -2.201546 7.288958 8.044086 18 6 0 -0.883937 7.041979 7.755030 19 6 0 3.024934 4.784850 11.230675 20 6 0 0.118489 6.472691 8.662154 21 6 0 -0.083166 6.450184 10.049382 22 6 0 0.864660 5.895760 10.894661 23 6 0 2.044335 5.357388 10.361312 24 6 0 2.261109 5.385645 8.977247 25 6 0 1.304696 5.939103 8.139608 26 6 0 0.032388 9.655139 2.744633 27 6 0 1.175223 9.360360 2.002017 28 6 0 1.310818 9.852738 0.711418 29 6 0 0.337963 10.644932 0.116718 30 6 0 -0.807316 10.946704 0.847640 31 6 0 -0.939709 10.451175 2.135462 32 1 0 4.000656 11.588623 6.144644 33 1 0 0.960769 12.412890 3.431054 34 1 0 0.909670 8.007534 5.336147 35 1 0 -2.252726 8.928892 4.106263 36 1 0 -2.738932 7.090386 8.960547 37 1 0 -0.979904 6.890079 10.475517 38 1 0 0.707432 5.883359 11.968448 39 1 0 3.177567 4.971302 8.569369 40 1 0 1.464564 5.958456 7.066858 41 1 0 1.957743 8.757705 2.446244 42 1 0 0.481194 11.014321 -0.893003 43 1 0 -1.600142 11.561122 0.433824 44 1 0 -0.963044 11.069049 4.832495 45 1 0 -0.321157 10.070150 6.152909 46 1 0 -0.468368 6.485602 3.631189 47 1 0 -2.245164 6.457323 3.585004 48 1 0 -1.336998 7.394367 2.381994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865330 0.000000 3 F 8.733369 5.428647 0.000000 4 O 4.635887 4.239403 4.785591 0.000000 5 N 5.395526 3.921204 5.500714 2.796418 0.000000 6 N 5.840134 5.213313 6.137891 3.043496 1.348693 7 N 7.584721 5.393901 5.327569 4.326473 2.190159 8 N 2.554909 5.224622 7.419548 2.753819 4.299396 9 N 9.349294 12.626676 13.095606 8.966086 10.004883 10 C 7.131305 5.889517 5.992133 3.938488 2.076763 11 C 6.573845 4.087570 4.972025 3.668112 1.348106 12 C 4.055796 3.015599 5.780475 2.424071 1.438168 13 C 4.017136 2.882156 4.876733 1.400715 2.470750 14 C 2.850327 2.983447 5.903731 2.437668 3.827570 15 C 3.743890 3.809184 5.661063 2.928889 5.016104 16 C 1.739062 4.190197 7.179683 2.931385 4.221189 17 C 1.716552 6.279611 9.534508 4.966028 5.832778 18 C 2.543371 6.297450 8.780007 4.057182 5.236646 19 C 8.189633 11.510059 12.199975 7.931764 9.005822 20 C 3.981880 7.574690 9.461207 4.720244 5.918076 21 C 4.704438 8.651865 10.794870 6.031707 6.885449 22 C 6.078532 9.876447 11.580397 6.912655 7.784676 23 C 6.764180 10.152156 11.168721 6.719545 7.841733 24 C 6.290061 9.254098 9.882946 5.570042 7.003140 25 C 4.972819 7.937894 8.959633 4.439281 5.994430 26 C 5.247990 2.379054 3.625403 2.349962 2.985546 27 C 6.423175 3.629747 2.350006 2.636644 3.581640 28 C 7.600538 4.087298 1.341356 4.023518 4.594102 29 C 7.836431 3.621489 2.352051 4.934753 5.084927 30 C 6.908839 2.348021 3.611057 4.787689 4.681825 31 C 5.576065 1.357954 4.070972 3.677108 3.674008 32 H 7.901746 6.963049 6.645941 4.664779 3.118339 33 H 6.786435 3.493548 4.684522 4.141864 2.136721 34 H 4.132498 4.777553 5.740704 0.974871 3.120140 35 H 2.848924 2.256523 6.239969 3.357741 4.123707 36 H 2.454820 7.190470 10.613796 6.028270 6.752996 37 H 4.430247 8.650620 11.314387 6.529682 7.126828 38 H 6.783462 10.735743 12.618293 7.931764 8.624071 39 H 7.116263 9.705239 9.731711 5.765508 7.346266 40 H 4.906171 7.326016 7.970616 3.600649 5.523216 41 H 6.566395 4.516084 2.597022 2.234494 3.670431 42 H 8.875737 4.510978 2.592021 5.978575 6.048142 43 H 7.343889 2.557695 4.511989 5.757622 5.425984 44 H 4.149790 2.310353 6.075708 3.361121 2.076651 45 H 3.449236 3.824342 6.738950 2.745933 2.037308 46 H 4.226668 4.648159 5.551229 2.575468 5.108297 47 H 3.521358 4.388626 6.639237 3.918494 5.933079 48 H 4.641914 3.486653 4.936533 3.313446 5.221226 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.326912 6.298530 0.000000 9 N 8.962936 10.974241 7.620745 0.000000 10 C 1.321011 1.357889 5.593016 9.655793 0.000000 11 C 2.205727 1.317774 5.567811 11.123753 2.082094 12 C 2.418195 3.591938 3.337619 9.959233 3.454962 13 C 3.272118 4.321666 2.944288 9.953029 4.222948 14 C 4.572504 5.829128 2.471462 10.029059 5.663976 15 C 5.680116 6.807313 3.164465 10.338982 6.673870 16 C 4.635974 6.352344 1.302427 8.882461 5.892643 17 C 5.885169 7.936182 2.304424 7.762357 7.204345 18 C 5.085374 7.221870 1.375640 6.859418 6.375908 19 C 8.026418 10.107637 6.475122 1.162596 8.810830 20 C 5.437126 7.668731 2.454146 5.392658 6.629106 21 C 6.312479 8.577354 3.722806 4.832274 7.467220 22 C 7.025954 9.267826 4.866385 3.509062 8.056358 23 C 6.971637 9.135710 5.077329 2.592687 7.886741 24 C 6.182586 8.280969 4.238309 3.513046 7.089112 25 C 5.365729 7.508299 2.857678 4.836258 6.420120 26 C 4.015894 4.260439 4.406304 11.285822 4.595189 27 C 4.357039 4.244918 5.177553 11.452798 4.643422 28 C 5.441025 4.805877 6.533430 12.766798 5.489664 29 C 6.146319 5.339331 7.199655 13.853679 6.209717 30 C 5.910024 5.347467 6.670619 13.724907 6.173118 31 C 4.915358 4.834083 5.335649 12.505300 5.420513 32 H 2.098684 2.148337 6.197643 9.299385 1.081123 33 H 3.233186 2.146561 6.075333 12.086974 3.142765 34 H 3.102305 4.806805 1.935245 8.104422 4.176460 35 H 5.074369 6.119518 3.319099 10.931135 6.122886 36 H 6.745048 8.830051 3.347054 7.718457 8.053769 37 H 6.668372 8.912221 4.061906 5.638770 7.862945 38 H 7.843256 10.074545 5.828182 3.484095 8.845100 39 H 6.469586 8.421074 4.882183 3.491923 7.237097 40 H 4.998189 7.006556 2.506863 5.654745 6.017919 41 H 4.117940 4.243302 4.925834 10.643965 4.387759 42 H 7.088923 6.053129 8.276872 14.854375 7.027503 43 H 6.715153 6.067675 7.428278 14.636017 6.970024 44 H 3.253467 3.987851 4.073467 10.906908 4.125936 45 H 2.493536 4.192343 2.731666 9.149793 3.735629 46 H 5.545355 6.777706 2.969625 9.597176 6.505702 47 H 6.583916 7.818500 3.478126 10.542678 7.646846 48 H 6.031396 6.808135 4.165854 11.286841 6.877470 11 12 13 14 15 11 C 0.000000 12 C 2.520934 0.000000 13 C 3.304498 1.554907 0.000000 14 C 4.747963 2.550056 1.563618 0.000000 15 C 5.799732 3.915492 2.550965 1.532846 0.000000 16 C 5.398733 2.952748 2.506780 1.501490 2.481849 17 C 7.141658 4.730496 4.785814 3.914218 4.695499 18 C 6.566751 4.325507 4.233950 3.664356 4.352330 19 C 10.167985 8.881775 8.869395 8.898406 9.239844 20 C 7.240304 5.290566 5.234928 4.919604 5.472124 21 C 8.214140 6.311581 6.468834 6.131885 6.771948 22 C 9.070698 7.388652 7.531658 7.326856 7.879953 23 C 9.061862 7.593017 7.570538 7.522006 7.913517 24 C 8.184451 6.766893 6.547747 6.575125 6.839362 25 C 7.230763 5.576101 5.297566 5.214805 5.531677 26 C 3.193849 2.500453 1.520115 2.535434 3.005745 27 C 3.505183 3.549011 2.527361 3.634957 3.696342 28 C 4.156232 4.682105 3.803581 4.789677 4.712227 29 C 4.521189 5.038489 4.344061 5.138023 5.153407 30 C 4.278104 4.361743 3.843316 4.427370 4.680985 31 C 3.628855 3.091622 2.556942 3.118315 3.634122 32 H 3.125428 4.440463 5.149264 6.560748 7.512465 33 H 1.080964 2.858906 3.495406 4.821527 5.815163 34 H 4.214319 2.624481 1.921538 2.517780 3.106539 35 H 4.912328 2.756889 2.171556 1.093882 2.160375 36 H 8.065707 5.686080 5.845272 4.953056 5.700498 37 H 8.463712 6.450782 6.754119 6.297736 7.059303 38 H 9.904808 8.243308 8.491601 8.262079 8.867577 39 H 8.431844 7.239198 6.898376 7.053110 7.174474 40 H 6.692467 5.108389 4.589583 4.584210 4.741084 41 H 3.752504 3.784685 2.716769 3.877884 3.845810 42 H 5.346522 6.082804 5.428267 6.192979 6.127207 43 H 4.971366 5.045123 4.692803 5.099425 5.394203 44 H 2.759338 1.091472 2.191812 2.837926 4.246148 45 H 3.315813 1.091660 2.183786 2.738431 4.175335 46 H 5.931375 4.199308 2.760624 2.162447 1.092021 47 H 6.775697 4.719235 3.508384 2.175933 1.093365 48 H 5.771075 4.235989 2.811641 2.171069 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227172 1.371367 0.000000 19 C 7.729228 6.613699 5.696843 0.000000 20 C 3.589503 2.535915 1.466909 4.230074 0.000000 21 C 4.716828 3.035176 2.501101 3.718747 1.401988 22 C 5.971344 4.412301 3.772094 2.452307 2.423573 23 C 6.315939 5.208455 4.266770 1.430094 2.799985 24 C 5.529572 4.940514 3.758799 2.454042 2.423173 25 C 4.145793 3.758320 2.480796 3.721050 1.401734 26 C 3.851064 6.218800 5.724713 10.231714 6.719557 27 C 4.874145 7.224948 6.535457 10.465413 7.335718 28 C 6.135544 8.525121 7.894921 11.801545 8.721271 29 C 6.577772 8.975234 8.533354 12.848363 9.512111 30 C 5.862281 8.192180 7.935035 12.667360 9.052101 31 C 4.509437 6.819361 6.573072 11.425784 7.716595 32 H 6.665928 7.782178 6.864733 8.550501 6.897958 33 H 5.689771 7.585182 7.137675 11.103237 7.959888 34 H 2.467159 4.186759 3.162328 7.043117 3.747537 35 H 2.120442 4.265964 4.329841 9.786931 5.693130 36 H 3.493601 1.080794 2.212831 6.609927 2.938612 37 H 4.823091 2.750159 2.726414 4.587045 2.160779 38 H 6.864261 5.083157 4.650564 2.668679 3.409654 39 H 6.173610 5.880673 4.631054 2.672192 3.408920 40 H 3.759026 4.020644 2.676389 4.598857 2.149727 41 H 4.895924 7.126902 6.261155 9.699933 6.873258 42 H 7.646579 10.047237 9.614133 13.865803 10.585792 43 H 6.504014 8.748095 8.633404 13.560280 9.826050 44 H 3.391656 5.112464 4.976421 9.814879 6.079680 45 H 2.538724 3.853238 3.471791 8.056949 4.408096 46 H 2.756650 4.808632 4.181903 8.535099 5.065094 47 H 2.706434 4.536180 4.425368 9.435433 5.600406 48 H 3.435115 5.728686 5.403606 10.204665 6.512169 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412003 1.402119 0.000000 24 C 2.788967 2.426265 1.401222 0.000000 25 C 2.415491 2.790309 2.412762 1.386607 0.000000 26 C 7.977746 9.013798 8.973983 7.876627 6.673339 27 C 8.649436 9.548771 9.308971 8.101318 7.027930 28 C 10.035842 10.934128 10.670832 9.443617 8.396106 29 C 10.790323 11.789660 11.654249 10.481773 9.351266 30 C 10.267187 11.368824 11.396592 10.316545 9.094474 31 C 8.909081 10.036489 10.125008 9.094771 7.838745 32 H 7.637285 8.050206 7.774044 7.037513 6.570019 33 H 8.969166 9.908968 9.949005 9.046177 8.012409 34 H 5.062178 5.946317 5.793360 4.685968 3.506259 35 H 6.794972 8.062278 8.387252 7.527004 6.153208 36 H 2.940836 4.260728 5.276842 5.282691 4.283728 37 H 1.085928 2.137000 3.392374 3.874571 3.402973 38 H 2.151546 1.085308 2.155653 3.407185 3.875544 39 H 3.874262 3.407513 2.155072 1.085330 2.151506 40 H 3.395985 3.875034 3.398653 2.147599 1.084770 41 H 8.203515 8.986729 8.614983 7.356413 6.386343 42 H 11.869525 12.856739 12.692671 11.500953 10.393462 43 H 10.994629 12.149102 12.260650 11.226569 9.971174 44 H 7.023105 8.176385 8.499130 7.737908 6.511221 45 H 5.323842 6.427745 6.746579 6.048931 4.863735 46 H 6.429839 7.408299 7.271939 6.102482 4.875271 47 H 6.816338 7.963507 8.094937 7.108535 5.797800 48 H 7.826392 8.919564 8.902371 7.776805 6.499728 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387972 0.000000 29 C 2.824713 2.430119 1.388411 0.000000 30 C 2.443732 2.789181 2.387846 1.391754 0.000000 31 C 1.396329 2.383405 2.729633 2.396938 1.386204 32 H 5.571857 5.487220 6.306225 7.116303 7.182402 33 H 2.989692 3.377289 3.751444 3.807675 3.456856 34 H 3.193770 3.607919 4.995379 5.875811 5.633245 35 H 2.757392 4.045349 5.007725 5.056968 4.096266 36 H 7.272947 8.300273 9.595790 10.015757 9.188122 37 H 8.272658 9.085542 10.457647 11.096865 10.449020 38 H 9.988031 10.565894 11.951601 12.777816 12.312769 39 H 8.109133 8.148824 9.437190 10.568857 10.545607 40 H 5.864999 6.108133 7.455245 8.457939 8.289917 41 H 2.145091 1.082991 2.151100 3.407640 3.872054 42 H 3.909118 3.405642 2.147491 1.084666 2.166719 43 H 3.411417 3.873659 3.386639 2.167074 1.085047 44 H 2.710940 3.937437 4.861392 4.910300 3.989773 45 H 3.451604 4.469100 5.685106 6.099214 5.399127 46 H 3.329069 3.690506 4.798768 5.504698 5.269199 47 H 4.014908 4.757364 5.694852 6.019768 5.451156 48 H 2.667923 3.212595 3.980621 4.301528 3.905624 31 32 33 34 35 31 C 0.000000 32 H 6.463322 0.000000 33 H 3.023029 4.157391 0.000000 34 H 4.431249 4.799172 4.799912 0.000000 35 H 2.815212 7.094641 4.787557 3.516000 0.000000 36 H 7.817538 8.578198 8.520102 5.223957 5.213499 37 H 9.068603 8.101775 9.159265 5.588589 6.807660 38 H 10.966569 8.792727 10.751096 6.967096 8.935981 39 H 9.400858 7.095471 9.310946 4.981545 8.066592 40 H 7.091101 6.243478 7.425133 2.738976 5.604182 41 H 3.370409 5.085838 3.914612 3.164293 4.529130 42 H 3.392300 7.889544 4.569842 6.930128 6.067619 43 H 2.136288 7.998947 4.033257 6.554381 4.565228 44 H 2.767002 5.160427 2.733314 3.624030 2.602107 45 H 4.082606 4.580817 3.813170 2.537009 3.036805 46 H 4.264403 7.233979 6.100430 2.668736 3.062564 47 H 4.444799 8.478930 6.765389 3.927166 2.525950 48 H 3.092361 7.761435 5.618349 3.761717 2.483230 36 37 38 39 40 36 H 0.000000 37 H 2.330115 0.000000 38 H 4.730941 2.467677 0.000000 39 H 6.296705 4.959806 4.299669 0.000000 40 H 4.747284 4.296779 4.960290 2.483222 0.000000 41 H 8.202125 8.751401 10.024844 7.301882 5.424858 42 H 11.084175 12.181438 13.849003 11.546644 9.480937 43 H 9.694810 11.092292 13.061755 11.508229 9.207574 44 H 6.002029 7.021950 8.977956 8.263862 6.083076 45 H 4.754731 5.406639 7.239317 6.639171 4.574945 46 H 5.824370 6.875325 8.441273 6.322307 3.977176 47 H 5.435167 7.019070 8.906705 7.513865 5.112168 48 H 6.733141 8.117077 9.917809 8.033440 5.644337 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956564 2.528126 0.000000 44 H 4.423517 5.905095 4.471726 0.000000 45 H 4.544805 7.154027 6.047044 1.775757 0.000000 46 H 3.528819 6.471420 6.104504 4.764014 4.385171 47 H 4.924729 6.946351 6.032806 4.946522 4.832024 48 H 3.566250 5.209174 4.607218 4.432616 4.734084 46 47 48 46 H 0.000000 47 H 1.777621 0.000000 48 H 1.772247 1.774837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740536 0.0660917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2712623460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2169006991 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000038 -0.000046 0.000051 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001346 0.000000703 -0.000001787 2 9 -0.000000028 -0.000000272 0.000000029 3 9 0.000001020 0.000000983 0.000000564 4 8 0.000000142 -0.000003010 0.000003573 5 7 -0.000002211 0.000001615 0.000005279 6 7 -0.000000668 -0.000000356 -0.000001296 7 7 -0.000001522 0.000004275 0.000002160 8 7 -0.000001025 -0.000001529 -0.000003471 9 7 -0.000001959 0.000001071 -0.000000009 10 6 -0.000003057 -0.000000272 -0.000001143 11 6 0.000002509 -0.000003588 -0.000000603 12 6 0.000000718 0.000001399 -0.000000269 13 6 0.000001909 0.000002422 -0.000000166 14 6 -0.000000708 -0.000001062 0.000000145 15 6 0.000001828 -0.000000305 -0.000000739 16 6 -0.000000649 -0.000000098 -0.000000036 17 6 -0.000002648 -0.000002775 -0.000001337 18 6 0.000002075 0.000002796 -0.000000774 19 6 -0.000003815 0.000003041 -0.000004630 20 6 0.000000747 -0.000000353 0.000000306 21 6 0.000000552 -0.000001740 0.000002245 22 6 0.000004178 -0.000002320 -0.000002206 23 6 0.000000423 -0.000000629 0.000001799 24 6 -0.000000830 0.000000073 0.000005403 25 6 0.000002456 -0.000001294 0.000000825 26 6 -0.000000173 -0.000000584 -0.000002000 27 6 -0.000001211 0.000001051 0.000000433 28 6 0.000001085 0.000000692 0.000001721 29 6 0.000000848 0.000000158 -0.000000034 30 6 -0.000000249 -0.000000808 0.000000269 31 6 0.000001848 -0.000001813 0.000000882 32 1 -0.000000764 0.000001310 0.000001373 33 1 -0.000001017 0.000000937 0.000000342 34 1 0.000001261 0.000001098 -0.000001998 35 1 -0.000000562 -0.000000231 -0.000000724 36 1 -0.000001414 -0.000002127 0.000000603 37 1 -0.000001796 -0.000000141 -0.000000116 38 1 -0.000001129 -0.000000074 -0.000000384 39 1 -0.000000055 0.000000946 0.000000319 40 1 0.000000102 0.000000395 -0.000000765 41 1 0.000000987 0.000000939 0.000000487 42 1 0.000001283 0.000001197 -0.000000782 43 1 -0.000000354 0.000000595 -0.000000835 44 1 -0.000001158 -0.000000516 -0.000000945 45 1 -0.000001158 -0.000000254 0.000000520 46 1 0.000001197 -0.000000365 -0.000000401 47 1 0.000000430 -0.000000893 -0.000000824 48 1 0.000001218 -0.000000289 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005403 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008176 RMS 0.000001006 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 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 DE= 7.67D-10 DEPred=-1.63D-11 R=-4.70D+01 Trust test=-4.70D+01 RLast= 3.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00001 0.00137 0.00306 0.00352 0.00417 Eigenvalues --- 0.00497 0.00832 0.00944 0.01230 0.01498 Eigenvalues --- 0.01654 0.01793 0.01877 0.01971 0.02069 Eigenvalues --- 0.02104 0.02145 0.02157 0.02173 0.02190 Eigenvalues --- 0.02202 0.02220 0.02223 0.02251 0.02278 Eigenvalues --- 0.02284 0.02319 0.02360 0.02379 0.02389 Eigenvalues --- 0.02497 0.02869 0.03464 0.04170 0.04572 Eigenvalues --- 0.04814 0.05039 0.05288 0.05464 0.05583 Eigenvalues --- 0.05636 0.05713 0.05923 0.06861 0.06961 Eigenvalues --- 0.07475 0.08069 0.08372 0.09116 0.12435 Eigenvalues --- 0.13942 0.15082 0.15141 0.15375 0.15577 Eigenvalues --- 0.15644 0.15867 0.15938 0.16000 0.16011 Eigenvalues --- 0.16017 0.16022 0.16079 0.16474 0.18004 Eigenvalues --- 0.18221 0.19682 0.19920 0.21795 0.22030 Eigenvalues --- 0.22327 0.22566 0.22741 0.22884 0.23325 Eigenvalues --- 0.23889 0.24112 0.24245 0.24573 0.24851 Eigenvalues --- 0.25002 0.25274 0.25692 0.25735 0.27129 Eigenvalues --- 0.27471 0.29055 0.29429 0.29870 0.30135 Eigenvalues --- 0.32610 0.34195 0.34618 0.35914 0.37181 Eigenvalues --- 0.38184 0.39420 0.40927 0.41637 0.42263 Eigenvalues --- 0.42576 0.43786 0.45120 0.45884 0.45992 Eigenvalues --- 0.46577 0.46962 0.47270 0.47643 0.48075 Eigenvalues --- 0.48645 0.48976 0.49252 0.49682 0.49844 Eigenvalues --- 0.50259 0.50723 0.51487 0.51817 0.52512 Eigenvalues --- 0.53806 0.55052 0.55259 0.57921 0.59377 Eigenvalues --- 0.59602 0.61748 0.62142 0.62699 0.63521 Eigenvalues --- 0.64972 0.65912 0.67098 0.67774 0.73968 Eigenvalues --- 0.77936 0.82277 1.38564 Eigenvalue 1 is 8.04D-06 Eigenvector: D76 D75 D13 D74 D73 1 0.33852 0.32817 0.32686 0.29489 0.28455 D16 D14 D15 D12 D9 1 0.25428 0.23084 0.22737 0.22015 -0.20047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.59351217D-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 -0.98570. Iteration 1 RMS(Cart)= 0.00012695 RMS(Int)= 0.00000000 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 3.28635 -0.00000 -0.00001 -0.00002 -0.00003 3.28632 R2 3.24381 0.00000 0.00000 0.00000 0.00001 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84224 -0.00000 -0.00001 0.00001 0.00000 1.84224 R7 2.54866 -0.00000 -0.00000 -0.00001 -0.00001 2.54865 R8 2.54755 0.00000 0.00000 0.00001 0.00001 2.54756 R9 2.71774 -0.00000 -0.00001 0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00001 0.00001 2.56604 R12 2.49023 -0.00000 -0.00000 0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 -0.00000 0.00001 0.00001 2.46124 R14 2.59958 0.00000 0.00000 -0.00001 -0.00001 2.59957 R15 2.19699 -0.00000 -0.00000 0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93835 0.00000 0.00000 0.00001 0.00001 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00001 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00001 2.06295 R21 2.95481 0.00000 0.00001 0.00001 0.00002 2.95483 R22 2.87260 -0.00000 -0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00001 -0.00001 2.89665 R24 2.83741 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00001 0.00001 2.06715 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06363 R27 2.06616 0.00000 0.00000 0.00000 0.00001 2.06617 R28 2.06578 0.00000 0.00000 0.00000 0.00001 2.06578 R29 2.59151 0.00000 0.00001 0.00000 0.00001 2.59151 R30 2.04240 0.00000 0.00001 0.00000 0.00001 2.04241 R31 2.77206 0.00000 0.00001 0.00000 0.00001 2.77207 R32 2.70249 -0.00001 -0.00002 0.00001 -0.00001 2.70248 R33 2.64937 0.00000 0.00000 -0.00000 0.00000 2.64938 R34 2.64889 0.00000 0.00000 -0.00000 0.00000 2.64889 R35 2.61866 -0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 -0.00000 0.00000 2.05211 R37 2.64962 -0.00000 -0.00001 0.00001 -0.00000 2.64962 R38 2.05093 -0.00000 -0.00000 0.00000 0.00000 2.05094 R39 2.64793 -0.00001 -0.00001 0.00001 -0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 0.00001 0.00000 2.62031 R41 2.05098 -0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 0.00001 0.00000 2.63510 R44 2.63868 -0.00000 -0.00000 0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 0.00000 0.00000 0.00000 0.00001 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00001 2.04973 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00001 2.05045 A1 1.56259 0.00000 0.00000 0.00000 0.00001 1.56260 A2 1.86041 0.00000 0.00001 0.00002 0.00003 1.86044 A3 1.91552 -0.00000 -0.00000 0.00000 -0.00000 1.91552 A4 2.10057 0.00000 0.00001 -0.00000 0.00001 2.10058 A5 2.26118 -0.00000 -0.00001 -0.00002 -0.00003 2.26115 A6 1.78255 -0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 0.00000 -0.00000 1.78328 A8 1.96359 0.00000 -0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 -0.00000 0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 0.00001 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 -0.00000 -0.00000 2.14819 A12 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94109 0.00000 0.00001 0.00000 0.00001 1.94111 A16 1.91278 -0.00000 -0.00001 -0.00001 -0.00002 1.91277 A17 1.85837 -0.00000 0.00001 0.00001 0.00002 1.85838 A18 1.93057 -0.00000 -0.00001 0.00001 -0.00001 1.93056 A19 1.91935 -0.00000 0.00000 0.00001 0.00001 1.91936 A20 1.89994 0.00000 -0.00000 -0.00002 -0.00002 1.89993 A21 1.92146 0.00000 0.00001 0.00000 0.00002 1.92148 A22 1.92890 0.00000 -0.00000 -0.00001 -0.00001 1.92889 A23 1.86861 0.00000 0.00000 0.00001 0.00001 1.86862 A24 1.91484 -0.00000 -0.00001 0.00001 0.00000 1.91485 A25 1.89899 0.00000 0.00000 -0.00000 -0.00000 1.89899 A26 1.93038 -0.00000 -0.00000 -0.00001 -0.00001 1.93037 A27 1.93621 0.00000 -0.00000 -0.00000 -0.00000 1.93620 A28 1.91502 -0.00000 -0.00001 -0.00001 -0.00002 1.91500 A29 1.89021 0.00000 0.00000 0.00000 0.00001 1.89022 A30 1.91550 0.00000 0.00000 0.00001 0.00001 1.91552 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00001 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00001 -0.00001 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 0.00000 0.00000 1.89182 A38 1.89417 -0.00000 -0.00000 0.00001 0.00001 1.89417 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14704 0.00000 0.00001 0.00001 0.00002 2.14706 A41 2.15506 -0.00000 -0.00001 -0.00001 -0.00002 2.15503 A42 1.92695 -0.00000 -0.00000 -0.00000 -0.00001 1.92694 A43 2.11199 0.00000 0.00001 -0.00001 -0.00001 2.11198 A44 2.24383 0.00000 -0.00000 0.00002 0.00002 2.24385 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99047 A46 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20946 0.00000 -0.00000 0.00001 0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00001 0.00001 2.11745 A49 2.08920 -0.00000 -0.00000 -0.00001 -0.00001 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 0.00001 0.00000 2.10785 A52 2.09504 0.00000 -0.00000 0.00001 0.00001 2.09504 A53 2.08005 0.00000 0.00001 -0.00001 -0.00001 2.08005 A54 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 -0.00000 -0.00001 0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09724 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08764 0.00000 0.00000 -0.00000 0.00000 2.08765 A62 2.10341 -0.00000 -0.00000 0.00000 -0.00000 2.10341 A63 2.10649 -0.00000 -0.00000 0.00000 0.00000 2.10649 A64 2.07897 -0.00000 -0.00000 0.00000 -0.00000 2.07896 A65 2.09771 0.00000 0.00001 -0.00001 -0.00000 2.09771 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 A76 2.09500 0.00000 -0.00000 0.00001 0.00001 2.09500 A77 2.12200 0.00000 0.00000 -0.00001 -0.00000 2.12200 A78 2.08173 -0.00000 -0.00000 0.00000 -0.00000 2.08173 A79 2.12207 0.00000 -0.00000 0.00001 0.00000 2.12207 A80 2.07939 0.00000 0.00000 -0.00001 -0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 -0.00000 0.00000 2.14433 A84 3.14467 0.00000 0.00001 -0.00000 0.00001 3.14468 A85 3.14222 0.00000 0.00001 0.00002 0.00003 3.14225 D1 -0.00077 -0.00000 -0.00001 0.00003 0.00002 -0.00075 D2 -3.14071 -0.00000 0.00000 0.00001 0.00001 -3.14069 D3 0.00837 0.00000 0.00003 -0.00003 -0.00001 0.00836 D4 -3.10465 0.00000 0.00002 -0.00003 -0.00001 -3.10466 D5 1.18927 -0.00000 0.00002 0.00003 0.00005 1.18932 D6 -0.92882 -0.00000 0.00002 0.00002 0.00004 -0.92877 D7 -3.03234 0.00000 0.00003 0.00004 0.00006 -3.03228 D8 0.01231 0.00000 0.00002 0.00004 0.00006 0.01237 D9 3.04808 0.00000 -0.00001 -0.00015 -0.00016 3.04792 D10 -0.01513 -0.00000 -0.00003 -0.00004 -0.00008 -0.01520 D11 3.12939 0.00000 0.00000 0.00004 0.00004 3.12943 D12 -3.03822 -0.00000 0.00000 0.00016 0.00017 -3.03805 D13 0.10629 0.00000 0.00004 0.00025 0.00029 0.10658 D14 -1.58733 0.00000 0.00009 0.00017 0.00026 -1.58707 D15 2.55573 0.00000 0.00010 0.00017 0.00027 2.55600 D16 0.50346 0.00000 0.00010 0.00019 0.00029 0.50375 D17 1.42496 -0.00000 0.00005 -0.00005 -0.00000 1.42496 D18 -0.71516 0.00000 0.00007 -0.00006 0.00001 -0.71515 D19 -2.76743 0.00000 0.00006 -0.00004 0.00003 -2.76740 D20 -0.00606 0.00000 -0.00000 -0.00002 -0.00002 -0.00608 D21 3.12779 -0.00000 -0.00001 -0.00002 -0.00003 3.12776 D22 -0.00258 -0.00000 -0.00002 -0.00000 -0.00002 -0.00260 D23 -3.13629 -0.00000 -0.00001 -0.00000 -0.00001 -3.13629 D24 0.01044 0.00000 0.00003 0.00003 0.00006 0.01049 D25 -3.13421 -0.00000 -0.00001 -0.00006 -0.00007 -3.13428 D26 -0.00714 -0.00000 -0.00000 -0.00002 -0.00003 -0.00717 D27 3.13279 -0.00000 -0.00002 -0.00000 -0.00002 3.13277 D28 0.01398 0.00000 0.00003 -0.00000 0.00002 0.01400 D29 -3.14046 0.00000 -0.00001 0.00002 0.00002 -3.14044 D30 0.88129 0.00000 0.00002 -0.00002 -0.00000 0.88128 D31 3.00775 0.00000 0.00002 -0.00003 -0.00001 3.00774 D32 -1.16145 -0.00000 0.00001 -0.00003 -0.00002 -1.16148 D33 3.01112 0.00000 0.00001 -0.00003 -0.00002 3.01110 D34 -1.14560 0.00000 0.00001 -0.00003 -0.00002 -1.14563 D35 0.96839 -0.00000 -0.00000 -0.00004 -0.00004 0.96834 D36 -1.17290 0.00000 0.00000 -0.00004 -0.00004 -1.17293 D37 0.95356 0.00000 0.00000 -0.00004 -0.00004 0.95352 D38 3.06755 -0.00000 -0.00001 -0.00005 -0.00006 3.06749 D39 -1.02053 -0.00000 -0.00000 0.00003 0.00003 -1.02050 D40 1.09889 -0.00000 -0.00001 0.00004 0.00003 1.09892 D41 -3.11900 -0.00000 -0.00000 0.00004 0.00003 -3.11896 D42 3.14065 -0.00000 -0.00001 0.00003 0.00002 3.14067 D43 -1.02312 -0.00000 -0.00001 0.00003 0.00002 -1.02310 D44 1.04218 -0.00000 -0.00001 0.00003 0.00002 1.04220 D45 1.04568 -0.00000 -0.00000 0.00003 0.00003 1.04571 D46 -3.11808 -0.00000 -0.00001 0.00003 0.00003 -3.11805 D47 -1.05278 -0.00000 -0.00001 0.00004 0.00003 -1.05275 D48 -0.04905 -0.00000 -0.00004 0.00003 -0.00001 -0.04907 D49 3.13925 -0.00000 -0.00003 -0.00000 -0.00003 3.13921 D50 2.02710 0.00000 -0.00002 0.00003 0.00001 2.02711 D51 -1.06778 0.00000 -0.00001 0.00001 -0.00001 -1.06779 D52 -2.15164 -0.00000 -0.00004 0.00004 0.00000 -2.15164 D53 1.03666 -0.00000 -0.00003 0.00001 -0.00001 1.03664 D54 0.99807 -0.00000 0.00003 0.00003 0.00005 0.99812 D55 3.09731 -0.00000 0.00003 0.00003 0.00005 3.09736 D56 -1.08692 -0.00000 0.00002 0.00003 0.00005 -1.08686 D57 -1.12107 0.00000 0.00004 0.00004 0.00007 -1.12099 D58 0.97818 0.00000 0.00004 0.00003 0.00007 0.97825 D59 3.07713 0.00000 0.00004 0.00004 0.00007 3.07721 D60 3.08374 -0.00000 0.00003 0.00003 0.00006 3.08380 D61 -1.10020 -0.00000 0.00003 0.00003 0.00006 -1.10014 D62 0.99876 -0.00000 0.00003 0.00003 0.00006 0.99882 D63 2.33925 -0.00000 -0.00009 -0.00009 -0.00018 2.33907 D64 -0.80052 -0.00000 -0.00008 -0.00011 -0.00019 -0.80071 D65 -1.81213 -0.00000 -0.00010 -0.00009 -0.00019 -1.81232 D66 1.33128 -0.00000 -0.00009 -0.00011 -0.00020 1.33109 D67 0.27668 -0.00000 -0.00009 -0.00009 -0.00018 0.27650 D68 -2.86309 -0.00000 -0.00008 -0.00011 -0.00019 -2.86328 D69 -0.01425 -0.00000 -0.00003 0.00003 -0.00001 -0.01425 D70 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D71 3.09602 -0.00000 -0.00003 0.00002 -0.00001 3.09602 D72 -0.03163 0.00000 0.00001 -0.00001 -0.00000 -0.03163 D73 2.84880 0.00000 -0.00003 0.00021 0.00017 2.84897 D74 -0.29224 0.00000 -0.00004 0.00022 0.00017 -0.29207 D75 -0.30740 -0.00000 -0.00007 0.00024 0.00017 -0.30723 D76 2.83475 -0.00000 -0.00008 0.00025 0.00017 2.83492 D77 3.12863 -0.00000 -0.00001 0.00003 0.00002 3.12865 D78 -0.03685 -0.00000 -0.00001 0.00005 0.00003 -0.03681 D79 -0.01351 0.00000 -0.00000 0.00002 0.00002 -0.01349 D80 3.10420 -0.00000 -0.00001 0.00004 0.00003 3.10423 D81 -3.13202 0.00000 0.00001 -0.00003 -0.00002 -3.13204 D82 0.00312 0.00000 0.00001 -0.00002 -0.00002 0.00310 D83 0.01011 0.00000 0.00000 -0.00002 -0.00002 0.01010 D84 -3.13794 -0.00000 0.00000 -0.00002 -0.00002 -3.13795 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00001 0.00699 D86 3.13736 -0.00000 -0.00000 0.00001 0.00000 3.13736 D87 -3.11091 -0.00000 0.00000 -0.00002 -0.00002 -3.11094 D88 0.01945 0.00000 0.00000 -0.00001 -0.00001 0.01944 D89 3.14119 0.00000 0.00001 -0.00001 -0.00001 3.14118 D90 0.00305 0.00000 0.00001 -0.00001 -0.00001 0.00304 D91 0.01071 0.00000 0.00001 -0.00002 -0.00001 0.01070 D92 -3.12743 0.00000 0.00001 -0.00002 -0.00002 -3.12745 D93 3.13866 -0.00000 -0.00000 0.00001 0.00001 3.13867 D94 -0.00083 -0.00000 -0.00001 0.00002 0.00001 -0.00082 D95 -0.00639 -0.00000 -0.00000 0.00001 0.00001 -0.00638 D96 3.13730 -0.00000 -0.00000 0.00002 0.00001 3.13732 D97 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13920 -0.00000 -0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.09798 0.00000 0.00001 -0.00003 -0.00002 -3.09800 D102 0.02883 -0.00000 0.00000 -0.00002 -0.00002 0.02882 D103 -0.00074 0.00000 -0.00000 -0.00001 -0.00001 -0.00075 D104 3.12607 -0.00000 -0.00001 0.00001 -0.00000 3.12607 D105 -0.03499 0.00000 0.00001 0.00004 0.00005 -0.03494 D106 3.09508 0.00000 0.00000 0.00003 0.00003 3.09511 D107 -3.13115 0.00000 0.00002 0.00002 0.00004 -3.13112 D108 -0.00108 0.00000 0.00001 0.00000 0.00002 -0.00107 D109 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 -0.00001 0.00000 -0.00001 0.00224 D111 0.01478 0.00000 0.00000 -0.00001 -0.00001 0.01477 D112 -3.12440 0.00000 0.00000 -0.00001 -0.00001 -3.12442 D113 -3.14104 -0.00000 0.00000 0.00001 0.00001 -3.14103 D114 -0.00147 -0.00000 -0.00001 0.00002 0.00001 -0.00146 D115 -0.00186 0.00000 0.00001 0.00001 0.00001 -0.00185 D116 3.13771 -0.00000 -0.00000 0.00002 0.00002 3.13773 D117 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D118 3.14155 -0.00000 -0.00001 -0.00001 -0.00002 3.14153 D119 -3.13951 0.00000 0.00001 -0.00003 -0.00001 -3.13952 D120 0.00201 -0.00000 0.00000 -0.00002 -0.00002 0.00199 D121 3.13172 -0.00000 -0.00002 -0.00001 -0.00003 3.13169 D122 0.00145 -0.00000 -0.00001 0.00001 -0.00001 0.00145 D123 -0.00980 -0.00000 -0.00001 -0.00001 -0.00002 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000666 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-8.858851D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998035 7.959991 6.679564 2 9 0 -2.064862 10.775497 2.823075 3 9 0 2.419917 9.554907 0.018244 4 8 0 1.044862 8.400338 4.454266 5 7 0 1.092529 11.115146 5.123359 6 7 0 2.056471 10.808849 6.015524 7 7 0 2.800438 12.353710 4.535300 8 7 0 -0.522676 7.364093 6.467369 9 7 0 3.819539 4.317098 11.938792 10 6 0 3.054293 11.579840 5.621833 11 6 0 1.557296 12.026493 4.245385 12 6 0 -0.153876 10.397656 5.125047 13 6 0 -0.095297 9.165710 4.178146 14 6 0 -1.388790 8.304627 4.352349 15 6 0 -1.360857 7.081289 3.429166 16 6 0 -1.512529 7.859468 5.780982 17 6 0 -2.201507 7.289198 8.044167 18 6 0 -0.883936 7.042049 7.755061 19 6 0 3.024916 4.784704 11.230591 20 6 0 0.118473 6.472690 8.662167 21 6 0 -0.083191 6.450085 10.049392 22 6 0 0.864634 5.895613 10.894641 23 6 0 2.044313 5.357284 10.361264 24 6 0 2.261092 5.385621 8.977204 25 6 0 1.304680 5.939129 8.139594 26 6 0 0.032415 9.655150 2.744656 27 6 0 1.175277 9.360398 2.002067 28 6 0 1.310861 9.852725 0.711450 29 6 0 0.337971 10.644837 0.116695 30 6 0 -0.807328 10.946589 0.847591 31 6 0 -0.939708 10.451117 2.135438 32 1 0 4.000695 11.588508 6.144400 33 1 0 0.960563 12.413132 3.431199 34 1 0 0.909679 8.007573 5.336217 35 1 0 -2.252715 8.928836 4.106202 36 1 0 -2.738890 7.090738 8.960657 37 1 0 -0.979942 6.889928 10.475557 38 1 0 0.707393 5.883136 11.968426 39 1 0 3.177551 4.971299 8.569303 40 1 0 1.464551 5.958543 7.066844 41 1 0 1.957823 8.757796 2.446330 42 1 0 0.481187 11.014176 -0.893050 43 1 0 -1.600180 11.560958 0.433743 44 1 0 -0.963115 11.069088 4.832425 45 1 0 -0.321294 10.070254 6.152914 46 1 0 -0.468245 6.485575 3.631358 47 1 0 -2.245039 6.457278 3.585012 48 1 0 -1.336766 7.394290 2.382046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865223 0.000000 3 F 8.733336 5.428643 0.000000 4 O 4.635825 4.239404 4.785614 0.000000 5 N 5.395321 3.921197 5.500774 2.796452 0.000000 6 N 5.839947 5.213274 6.137738 3.043321 1.348688 7 N 7.584520 5.393850 5.327466 4.326404 2.190162 8 N 2.554902 5.224642 7.419551 2.753827 4.299494 9 N 9.349303 12.626693 13.095536 8.966037 10.005008 10 C 7.131114 5.889462 5.991911 3.938306 2.076761 11 C 6.573638 4.087540 4.972080 3.668136 1.348110 12 C 4.055610 3.015577 5.780492 2.424088 1.438166 13 C 4.017056 2.882155 4.876737 1.400714 2.470761 14 C 2.850329 2.983446 5.903721 2.437665 3.827586 15 C 3.744003 3.809218 5.661046 2.928858 5.016114 16 C 1.739047 4.190168 7.179679 2.931376 4.221165 17 C 1.716555 6.279550 9.534487 4.965977 5.832638 18 C 2.543369 6.297436 8.779991 4.057149 5.236639 19 C 8.189642 11.510072 12.199902 7.931709 9.005937 20 C 3.981884 7.574701 9.461190 4.720218 5.918137 21 C 4.704453 8.651928 10.794879 6.031702 6.885559 22 C 6.078548 9.876507 11.580387 6.912638 7.784803 23 C 6.764191 10.152174 11.168670 6.719502 7.841844 24 C 6.290067 9.254077 9.882871 5.569982 7.003222 25 C 4.972820 7.937861 8.959573 4.439223 5.994484 26 C 5.247923 2.379054 3.625402 2.349973 2.985576 27 C 6.423134 3.629746 2.350005 2.636665 3.581683 28 C 7.600488 4.087295 1.341356 4.023538 4.594162 29 C 7.836363 3.621488 2.352050 4.934774 5.085001 30 C 6.908754 2.348021 3.611054 4.787704 4.681887 31 C 5.575976 1.357954 4.070969 3.677115 3.674044 32 H 7.901567 6.962985 6.645613 4.664539 3.118337 33 H 6.786224 3.493545 4.684808 4.142015 2.136724 34 H 4.132442 4.777570 5.740723 0.974872 3.120217 35 H 2.848922 2.256515 6.239941 3.357748 4.123738 36 H 2.454820 7.190388 10.613774 6.028217 6.752813 37 H 4.430271 8.650733 11.314441 6.529710 7.126965 38 H 6.783479 10.735830 12.618301 7.931759 8.624222 39 H 7.116267 9.705191 9.731603 5.765431 7.346340 40 H 4.906165 7.325938 7.970529 3.600564 5.523232 41 H 6.566376 4.516087 2.597022 2.234520 3.670466 42 H 8.875670 4.510978 2.592025 5.978601 6.048232 43 H 7.343789 2.557692 4.511991 5.757636 5.426042 44 H 4.149615 2.310309 6.075689 3.361131 2.076641 45 H 3.448987 3.824294 6.738992 2.745981 2.037321 46 H 4.226737 4.648219 5.551296 2.575459 5.108328 47 H 3.521563 4.388624 6.639198 3.918486 5.933094 48 H 4.642036 3.486716 4.936446 3.313364 5.221211 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326952 6.298592 0.000000 9 N 8.963055 10.974398 7.620728 0.000000 10 C 1.321010 1.357892 5.593046 9.655931 0.000000 11 C 2.205725 1.317773 5.567897 11.123895 2.082092 12 C 2.418194 3.591925 3.337715 9.959334 3.454954 13 C 3.271998 4.321596 2.944320 9.953020 4.222816 14 C 4.572428 5.829081 2.471449 10.029017 5.663885 15 C 5.679972 6.807227 3.164364 10.338810 6.673702 16 C 4.635905 6.352293 1.302433 8.882453 5.892568 17 C 5.885041 7.936050 2.304425 7.762376 7.204217 18 C 5.085348 7.221857 1.375635 6.859420 6.375881 19 C 8.026527 10.107778 6.475102 1.162596 8.810954 20 C 5.437172 7.668792 2.454142 5.392656 6.629152 21 C 6.312613 8.577490 3.722829 4.832263 7.467361 22 C 7.026105 9.267987 4.866396 3.509049 8.056523 23 C 6.971741 9.135840 5.077316 2.592684 7.886854 24 C 6.182622 8.281043 4.238277 3.513048 7.089149 25 C 5.365728 7.508335 2.857638 4.836259 6.420116 26 C 4.015769 4.260351 4.406320 11.285799 4.595033 27 C 4.356873 4.244801 5.177566 11.452751 4.643202 28 C 5.440892 4.805788 6.533433 12.766748 5.489475 29 C 6.146244 5.339294 7.199656 13.853648 6.209603 30 C 5.909979 5.347445 6.670623 13.724898 6.173047 31 C 4.915295 4.834035 5.335659 12.505294 5.420425 32 H 2.098686 2.148337 6.197651 9.299527 1.081124 33 H 3.233183 2.146558 6.075452 12.087128 3.142763 34 H 3.102214 4.806802 1.935255 8.104375 4.176366 35 H 5.074352 6.119497 3.319120 10.931142 6.122850 36 H 6.744898 8.829883 3.347061 7.718507 8.053618 37 H 6.668557 8.912399 4.061958 5.638752 7.863140 38 H 7.843450 10.074748 5.828202 3.484079 8.845317 39 H 6.469590 8.421128 4.882138 3.491932 7.237098 40 H 4.998111 7.006531 2.506794 5.654749 6.017833 41 H 4.117729 4.243158 4.925854 10.643901 4.387482 42 H 7.088869 6.053119 8.276872 14.854347 7.027413 43 H 6.715135 6.067674 7.428279 14.636018 6.969989 44 H 3.253513 3.987841 4.073575 10.907044 4.125967 45 H 2.493625 4.192382 2.731803 9.149956 3.735704 46 H 5.545190 6.777641 2.969463 9.596918 6.505521 47 H 6.583809 7.818427 3.478049 10.542539 7.646711 48 H 6.031205 6.807996 4.165755 11.286629 6.877241 11 12 13 14 15 11 C 0.000000 12 C 2.520918 0.000000 13 C 3.304492 1.554910 0.000000 14 C 4.747963 2.550067 1.563628 0.000000 15 C 5.799731 3.915496 2.550965 1.532842 0.000000 16 C 5.398702 2.952725 2.506770 1.501488 2.481855 17 C 7.141520 4.730386 4.785763 3.914220 4.695546 18 C 6.566744 4.325512 4.233935 3.664345 4.352282 19 C 10.168113 8.881870 8.869381 8.898363 9.239672 20 C 7.240367 5.290628 5.234931 4.919590 5.472030 21 C 8.214258 6.311694 6.468872 6.131901 6.771872 22 C 9.070837 7.388773 7.531687 7.326858 7.879845 23 C 9.061982 7.593112 7.570534 7.521973 7.913366 24 C 8.184536 6.766954 6.547717 6.575067 6.839191 25 C 7.230815 5.576140 5.297531 5.214747 5.531524 26 C 3.193857 2.500457 1.520117 2.535432 3.005748 27 C 3.505207 3.549022 2.527366 3.634957 3.696339 28 C 4.156284 4.682120 3.803584 4.789663 4.712209 29 C 4.521262 5.038512 4.344067 5.138001 5.153383 30 C 4.278159 4.361762 3.843321 4.427346 4.680969 31 C 3.628873 3.091627 2.556943 3.118299 3.634121 32 H 3.125426 4.440458 5.149102 6.560630 7.512240 33 H 1.080962 2.858888 3.495500 4.821596 5.815285 34 H 4.214385 2.624545 1.921559 2.517776 3.106475 35 H 4.912335 2.756919 2.171574 1.093888 2.160374 36 H 8.065525 5.685939 5.845212 4.953060 5.700567 37 H 8.463860 6.450930 6.754197 6.297793 7.059274 38 H 9.904976 8.243452 8.491647 8.262096 8.867480 39 H 8.431919 7.239244 6.898324 7.053030 7.174275 40 H 6.692477 5.108385 4.589512 4.584119 4.740907 41 H 3.752519 3.784698 2.716778 3.877897 3.845813 42 H 5.346616 6.082836 5.428276 6.192954 6.127175 43 H 4.971418 5.045137 4.692807 5.099397 5.394188 44 H 2.759296 1.091474 2.191812 2.837942 4.246160 45 H 3.315817 1.091664 2.183801 2.738434 4.175334 46 H 5.931410 4.199323 2.760651 2.162448 1.092023 47 H 6.775692 4.719242 3.508390 2.175929 1.093368 48 H 5.771042 4.235976 2.811609 2.171063 1.093166 16 17 18 19 20 16 C 0.000000 17 C 2.433496 0.000000 18 C 2.227171 1.371371 0.000000 19 C 7.729219 6.613719 5.696845 0.000000 20 C 3.589505 2.535925 1.466914 4.230072 0.000000 21 C 4.716852 3.035177 2.501114 3.718743 1.401989 22 C 5.971360 4.412313 3.772105 2.452304 2.423575 23 C 6.315935 5.208476 4.266775 1.430091 2.799986 24 C 5.529554 4.940542 3.758801 2.454034 2.423176 25 C 4.145772 3.758343 2.480795 3.721044 1.401734 26 C 3.851052 6.218758 5.724697 10.231686 6.719553 27 C 4.874144 7.224922 6.535444 10.465361 7.335708 28 C 6.135532 8.525088 7.894902 11.801489 8.721257 29 C 6.577748 8.975191 8.533333 12.848327 9.512102 30 C 5.862250 8.192127 7.935014 12.667345 9.052099 31 C 4.509408 6.819306 6.573052 11.425773 7.716594 32 H 6.665841 7.782061 6.864702 8.550627 6.897999 33 H 5.689773 7.585041 7.137681 11.103377 7.959962 34 H 2.467153 4.186709 3.162293 7.043064 3.747508 35 H 2.120450 4.265982 4.329860 9.786937 5.693154 36 H 3.493601 1.080797 2.212846 6.609981 2.938640 37 H 4.823142 2.750145 2.726437 4.587039 2.160784 38 H 6.864285 5.083161 4.650576 2.668682 3.409656 39 H 6.173581 5.880705 4.631055 2.672185 3.408923 40 H 3.758984 4.020670 2.676382 4.598850 2.149728 41 H 4.895940 7.126891 6.261150 9.699866 6.873249 42 H 7.646554 10.047196 9.614113 13.865769 10.585784 43 H 6.503973 8.748032 8.633379 13.560275 9.826047 44 H 3.391647 5.112383 4.976455 9.815009 6.079772 45 H 2.538690 3.853091 3.471810 8.057106 4.408199 46 H 2.756627 4.808626 4.181792 8.534839 5.064922 47 H 2.706472 4.536303 4.425367 9.435296 5.600351 48 H 3.435120 5.728738 5.403556 10.204458 6.512065 21 22 23 24 25 21 C 0.000000 22 C 1.385734 0.000000 23 C 2.412002 1.402117 0.000000 24 C 2.788967 2.426263 1.401221 0.000000 25 C 2.415490 2.790308 2.412761 1.386609 0.000000 26 C 7.977781 9.013821 8.973968 7.876581 6.673293 27 C 8.649457 9.548775 9.308937 8.101257 7.027877 28 C 10.035861 10.934131 10.670794 9.443550 8.396046 29 C 10.790357 11.789683 11.654227 10.481715 9.351210 30 C 10.267233 11.368863 11.396586 10.316500 9.094424 31 C 8.909128 10.036529 10.125005 9.094731 7.838699 32 H 7.637439 8.050386 7.774157 7.037528 6.569991 33 H 8.969272 9.909098 9.949136 9.046295 8.012498 34 H 5.062172 5.946300 5.793317 4.685908 3.506196 35 H 6.795039 8.062333 8.387266 7.526983 6.153183 36 H 2.940836 4.260752 5.276893 5.282757 4.283785 37 H 1.085929 2.136997 3.392371 3.874572 3.402976 38 H 2.151545 1.085309 2.155655 3.407186 3.875545 39 H 3.874263 3.407512 2.155072 1.085331 2.151508 40 H 3.395985 3.875034 3.398652 2.147601 1.084771 41 H 8.203525 8.986719 8.614937 7.356347 6.386293 42 H 11.869561 12.856764 12.692650 11.500895 10.393406 43 H 10.994680 12.149149 12.260651 11.226528 9.971124 44 H 7.023261 8.176550 8.499258 7.737990 6.511278 45 H 5.323989 6.427910 6.746732 6.049059 4.863835 46 H 6.429672 7.408096 7.271700 6.102232 4.875044 47 H 6.816293 7.963430 8.094821 7.108403 5.797690 48 H 7.826313 8.919444 8.902191 7.776596 6.499546 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824716 2.430122 1.388413 0.000000 30 C 2.443735 2.789183 2.387845 1.391752 0.000000 31 C 1.396328 2.383404 2.729629 2.396938 1.386206 32 H 5.571659 5.486928 6.305957 7.116128 7.182293 33 H 2.989860 3.377529 3.751723 3.807942 3.457053 34 H 3.193790 3.607940 4.995398 5.875833 5.633267 35 H 2.757382 4.045337 5.007692 5.056924 4.096220 36 H 7.272896 8.300243 9.595753 10.015706 9.188056 37 H 8.272736 9.085605 10.457712 11.096948 10.449117 38 H 9.988074 10.565916 11.951624 12.777864 12.312836 39 H 8.109060 8.148734 9.437091 10.568766 10.545530 40 H 5.864915 6.108048 7.455153 8.457843 8.289822 41 H 2.145096 1.082994 2.151101 3.407644 3.872059 42 H 3.909124 3.405649 2.147498 1.084669 2.166719 43 H 3.411420 3.873663 3.386642 2.167078 1.085050 44 H 2.710919 3.937419 4.861373 4.910288 3.989760 45 H 3.451615 4.469133 5.685137 6.099239 5.399134 46 H 3.329131 3.690577 4.798831 5.504753 5.269250 47 H 4.014894 4.757349 5.694808 6.019701 5.451091 48 H 2.667888 3.212525 3.980542 4.301466 3.905596 31 32 33 34 35 31 C 0.000000 32 H 6.463205 0.000000 33 H 3.023165 4.157387 0.000000 34 H 4.431267 4.799024 4.800066 0.000000 35 H 2.815180 7.094592 4.787599 3.516020 0.000000 36 H 7.817469 8.578067 8.519903 5.223908 5.213512 37 H 9.068698 8.101995 9.159385 5.588615 6.807774 38 H 10.966634 8.792974 10.751242 6.967091 8.936056 39 H 9.400789 7.095433 9.311070 4.981470 8.066545 40 H 7.091012 6.243350 7.425203 2.738882 5.604115 41 H 3.370411 5.085467 3.914840 3.164315 4.529134 42 H 3.392302 7.889390 4.570120 6.930154 6.067568 43 H 2.136290 7.998885 4.033404 6.554402 4.565175 44 H 2.766980 5.160473 2.733209 3.624091 2.602143 45 H 4.082598 4.580912 3.813131 2.537113 3.036816 46 H 4.264455 7.233721 6.100614 2.668651 3.062570 47 H 4.444761 8.478748 6.765481 3.927134 2.525924 48 H 3.092355 7.761137 5.618470 3.761617 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330052 0.000000 38 H 4.730945 2.467668 0.000000 39 H 6.296782 4.959808 4.299671 0.000000 40 H 4.747348 4.296784 4.960291 2.483224 0.000000 41 H 8.202113 8.751450 10.024847 7.301787 5.424784 42 H 11.084124 12.181525 13.849054 11.546552 9.480841 43 H 9.694730 11.092396 13.061833 11.508156 9.207478 44 H 6.001911 7.022150 8.978151 8.263922 6.083080 45 H 4.754546 5.406804 7.239498 6.639292 4.575006 46 H 5.824387 6.875201 8.441076 6.322037 3.976936 47 H 5.435322 7.019065 8.906634 7.513706 5.112040 48 H 6.733218 8.117058 9.917705 8.033187 5.644119 41 42 43 44 45 41 H 0.000000 42 H 4.292221 0.000000 43 H 4.956572 2.528130 0.000000 44 H 4.423505 5.905090 4.471711 0.000000 45 H 4.544853 7.154060 6.047038 1.775752 0.000000 46 H 3.528893 6.471470 6.104551 4.764037 4.385176 47 H 4.924736 6.946269 6.032734 4.946530 4.832030 48 H 3.566173 5.209105 4.607210 4.432619 4.734070 46 47 48 46 H 0.000000 47 H 1.777624 0.000000 48 H 1.772252 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343098 0.0740533 0.0660923 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2776156372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2232534940 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000200 0.000004 0.000033 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. B after Tr= -0.000231 0.000040 -0.000008 Rot= 1.000000 -0.000000 -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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002242 0.000001488 0.000001686 2 9 -0.000001103 -0.000001175 -0.000000625 3 9 0.000000983 0.000000726 0.000000681 4 8 0.000001331 -0.000000633 0.000001954 5 7 -0.000000696 -0.000005133 -0.000007909 6 7 0.000000726 0.000001533 0.000003942 7 7 -0.000001393 -0.000000099 0.000001350 8 7 -0.000002470 0.000004650 -0.000005494 9 7 -0.000001276 0.000000730 -0.000000782 10 6 -0.000002417 0.000001744 -0.000000960 11 6 0.000000024 0.000003377 0.000007068 12 6 -0.000002421 0.000002699 0.000004209 13 6 -0.000001080 0.000000153 0.000000398 14 6 -0.000002668 0.000004809 0.000000595 15 6 0.000001475 -0.000002854 -0.000001497 16 6 0.000005618 -0.000006665 -0.000001668 17 6 -0.000002686 -0.000002910 -0.000002587 18 6 0.000000062 -0.000000426 0.000004545 19 6 -0.000003534 0.000002443 -0.000000816 20 6 -0.000000195 -0.000000127 -0.000001181 21 6 0.000000121 -0.000001454 0.000002049 22 6 0.000001325 -0.000001179 -0.000001458 23 6 0.000001913 -0.000001136 0.000000120 24 6 -0.000001992 0.000000585 0.000002706 25 6 0.000003821 -0.000002038 0.000001363 26 6 0.000002329 -0.000001547 -0.000000671 27 6 -0.000000977 -0.000000249 0.000002150 28 6 0.000001657 0.000001190 -0.000000402 29 6 0.000000780 0.000000145 -0.000001614 30 6 -0.000001845 -0.000000359 0.000002269 31 6 0.000002483 0.000000862 -0.000000189 32 1 -0.000001059 0.000000820 0.000001356 33 1 -0.000001006 -0.000000795 -0.000001885 34 1 -0.000000813 0.000003785 -0.000004295 35 1 0.000003115 -0.000001792 0.000000774 36 1 0.000000352 -0.000001553 -0.000001240 37 1 -0.000000934 0.000000065 -0.000000498 38 1 -0.000000577 -0.000000117 -0.000001198 39 1 -0.000000686 0.000001478 0.000000671 40 1 0.000000067 0.000000437 -0.000000086 41 1 -0.000000463 0.000001908 -0.000000107 42 1 0.000001793 0.000000559 0.000001580 43 1 0.000001060 -0.000000676 -0.000000437 44 1 0.000000324 -0.000001784 -0.000000543 45 1 0.000000437 -0.000001000 -0.000001444 46 1 -0.000000131 0.000000665 -0.000001011 47 1 0.000002126 0.000000244 -0.000001469 48 1 0.000000742 -0.000001390 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007909 RMS 0.000002147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005290 RMS 0.000001083 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 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= 1.20D-09 DEPred=-8.86D-10 R=-1.35D+00 Trust test=-1.35D+00 RLast= 8.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00002 0.00156 0.00309 0.00355 0.00377 Eigenvalues --- 0.00713 0.00924 0.00943 0.01265 0.01525 Eigenvalues --- 0.01697 0.01785 0.01892 0.01979 0.02074 Eigenvalues --- 0.02107 0.02143 0.02156 0.02172 0.02189 Eigenvalues --- 0.02203 0.02220 0.02227 0.02250 0.02282 Eigenvalues --- 0.02283 0.02329 0.02360 0.02364 0.02395 Eigenvalues --- 0.02498 0.02774 0.03480 0.04125 0.04577 Eigenvalues --- 0.04807 0.05064 0.05296 0.05495 0.05535 Eigenvalues --- 0.05640 0.05712 0.05948 0.06946 0.07012 Eigenvalues --- 0.07390 0.07893 0.08402 0.09115 0.12470 Eigenvalues --- 0.13935 0.15071 0.15141 0.15303 0.15576 Eigenvalues --- 0.15647 0.15872 0.15931 0.15999 0.16013 Eigenvalues --- 0.16017 0.16020 0.16085 0.16449 0.17748 Eigenvalues --- 0.18060 0.19708 0.19997 0.21609 0.22053 Eigenvalues --- 0.22343 0.22660 0.22736 0.22846 0.23295 Eigenvalues --- 0.23892 0.24130 0.24282 0.24725 0.24854 Eigenvalues --- 0.25008 0.25328 0.25789 0.25858 0.27214 Eigenvalues --- 0.27724 0.29092 0.29454 0.29459 0.30045 Eigenvalues --- 0.32962 0.33658 0.34962 0.36292 0.37123 Eigenvalues --- 0.37758 0.38927 0.40675 0.41738 0.42146 Eigenvalues --- 0.42584 0.43780 0.45177 0.45862 0.46034 Eigenvalues --- 0.46587 0.46951 0.47273 0.47672 0.48107 Eigenvalues --- 0.48638 0.49063 0.49178 0.49703 0.49799 Eigenvalues --- 0.50273 0.50633 0.51490 0.51749 0.52529 Eigenvalues --- 0.53694 0.54983 0.55224 0.57758 0.59388 Eigenvalues --- 0.59645 0.61719 0.62103 0.62697 0.63532 Eigenvalues --- 0.64950 0.65900 0.67059 0.67757 0.73992 Eigenvalues --- 0.77910 0.80906 1.38378 Eigenvalue 1 is 2.07D-05 Eigenvector: D76 D75 D74 D73 D18 1 0.34979 0.33948 0.33208 0.32177 -0.27244 D19 D17 D65 D63 D67 1 -0.25214 -0.23906 0.19641 0.18940 0.18896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.89939377D-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: 0.01261 0.00971 0.95731 0.02037 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012331 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 3.28632 0.00000 0.00002 -0.00000 0.00002 3.28634 R2 3.24382 -0.00000 -0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00001 -0.00001 0.00000 -0.00001 1.84223 R7 2.54865 0.00000 0.00001 0.00000 0.00001 2.54866 R8 2.54756 -0.00000 -0.00001 0.00000 -0.00001 2.54755 R9 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 -0.00000 -0.00001 2.56604 R12 2.49023 -0.00000 -0.00000 -0.00000 -0.00000 2.49023 R13 2.46124 -0.00000 -0.00001 0.00000 -0.00001 2.46123 R14 2.59957 0.00000 0.00001 0.00000 0.00001 2.59958 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R17 2.04272 0.00000 0.00000 -0.00000 0.00000 2.04273 R18 2.93835 -0.00000 -0.00001 -0.00000 -0.00001 2.93835 R19 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06295 -0.00000 -0.00000 0.00000 -0.00000 2.06294 R21 2.95483 -0.00000 -0.00001 -0.00000 -0.00001 2.95482 R22 2.87260 -0.00000 -0.00000 0.00000 -0.00000 2.87260 R23 2.89665 0.00000 0.00001 -0.00000 0.00001 2.89666 R24 2.83740 -0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06715 -0.00000 -0.00001 0.00000 -0.00001 2.06714 R26 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R27 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 -0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77207 0.00000 -0.00000 0.00000 -0.00000 2.77206 R32 2.70248 -0.00001 -0.00001 0.00000 -0.00001 2.70247 R33 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R34 2.64889 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 -0.00000 0.00000 2.05211 R37 2.64962 -0.00000 -0.00001 0.00000 -0.00001 2.64961 R38 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 -0.00001 0.00000 -0.00001 2.64792 R40 2.62031 -0.00000 -0.00001 0.00000 -0.00001 2.62031 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63510 -0.00000 -0.00001 0.00000 -0.00001 2.63509 R44 2.63868 -0.00000 -0.00000 0.00000 -0.00000 2.63868 R45 2.62288 -0.00000 0.00000 -0.00000 0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R49 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R51 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 -0.00000 -0.00000 0.00000 -0.00000 1.56259 A2 1.86044 -0.00000 -0.00002 -0.00000 -0.00002 1.86042 A3 1.91552 -0.00000 -0.00000 0.00000 -0.00000 1.91552 A4 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26115 0.00000 0.00002 -0.00000 0.00002 2.26117 A6 1.78255 -0.00000 -0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 -0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 0.00000 -0.00000 2.14363 A14 2.21138 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94111 0.00000 -0.00000 0.00000 -0.00000 1.94111 A16 1.91277 0.00000 0.00001 -0.00000 0.00001 1.91278 A17 1.85838 -0.00000 -0.00001 -0.00000 -0.00001 1.85838 A18 1.93056 -0.00000 -0.00001 -0.00000 -0.00001 1.93055 A19 1.91936 -0.00000 -0.00001 -0.00000 -0.00001 1.91935 A20 1.89993 0.00000 0.00002 0.00000 0.00002 1.89994 A21 1.92148 -0.00000 -0.00000 0.00000 -0.00000 1.92148 A22 1.92889 0.00000 0.00001 -0.00000 0.00001 1.92890 A23 1.86862 -0.00000 -0.00001 -0.00000 -0.00001 1.86861 A24 1.91485 -0.00000 -0.00001 -0.00000 -0.00001 1.91484 A25 1.89899 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00001 -0.00000 0.00001 1.93038 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91500 0.00000 0.00001 0.00000 0.00001 1.91501 A29 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89021 A30 1.91552 -0.00000 -0.00001 -0.00000 -0.00001 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 -0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 -0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00001 0.00000 0.00001 1.92708 A36 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 0.00000 -0.00000 1.89182 A38 1.89417 -0.00000 -0.00001 0.00000 -0.00001 1.89416 A39 1.98109 0.00000 -0.00000 0.00000 -0.00000 1.98109 A40 2.14706 -0.00000 -0.00001 0.00000 -0.00001 2.14705 A41 2.15503 0.00000 0.00001 -0.00000 0.00001 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11198 0.00000 0.00001 -0.00000 0.00001 2.11199 A44 2.24385 -0.00000 -0.00002 0.00000 -0.00002 2.24383 A45 1.99047 -0.00000 -0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00001 -0.00000 0.00001 2.08318 A47 2.20946 -0.00000 -0.00001 0.00000 -0.00001 2.20946 A48 2.11745 -0.00000 -0.00001 -0.00000 -0.00001 2.11744 A49 2.08919 0.00000 0.00001 0.00000 0.00001 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 0.00000 2.07655 A51 2.10785 -0.00000 -0.00001 0.00000 -0.00001 2.10785 A52 2.09504 0.00000 -0.00001 -0.00000 -0.00001 2.09504 A53 2.08005 0.00000 0.00001 0.00000 0.00001 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 -0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 0.00000 -0.00000 2.07896 A65 2.09771 0.00000 0.00001 -0.00000 0.00001 2.09772 A66 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 A69 2.09470 0.00000 0.00000 -0.00000 0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 0.00000 -0.00000 2.10392 A72 2.07437 0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 -0.00001 -0.00000 -0.00001 2.09500 A77 2.12200 0.00000 0.00001 -0.00000 0.00001 2.12201 A78 2.08173 -0.00000 -0.00000 0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 -0.00001 0.00000 -0.00001 2.12207 A80 2.07939 0.00000 0.00001 -0.00000 0.00001 2.07939 A81 2.08528 0.00000 -0.00000 0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 0.00000 3.14468 A85 3.14225 -0.00000 -0.00002 -0.00000 -0.00002 3.14223 D1 -0.00075 -0.00000 -0.00003 0.00000 -0.00003 -0.00078 D2 -3.14069 -0.00000 -0.00001 0.00000 -0.00001 -3.14071 D3 0.00836 0.00000 0.00003 -0.00000 0.00003 0.00839 D4 -3.10466 0.00000 0.00003 -0.00000 0.00003 -3.10463 D5 1.18932 -0.00000 -0.00003 0.00000 -0.00003 1.18929 D6 -0.92877 0.00000 -0.00002 0.00000 -0.00002 -0.92879 D7 -3.03228 -0.00000 -0.00003 0.00000 -0.00003 -3.03231 D8 0.01237 -0.00000 -0.00004 0.00000 -0.00004 0.01233 D9 3.04792 0.00000 0.00015 0.00000 0.00015 3.04807 D10 -0.01520 0.00000 0.00004 -0.00000 0.00004 -0.01516 D11 3.12943 -0.00000 -0.00004 0.00000 -0.00004 3.12939 D12 -3.03805 -0.00000 -0.00016 -0.00000 -0.00016 -3.03822 D13 0.10658 -0.00000 -0.00024 -0.00000 -0.00024 0.10633 D14 -1.58707 -0.00000 -0.00017 -0.00000 -0.00017 -1.58724 D15 2.55600 -0.00000 -0.00017 -0.00000 -0.00017 2.55583 D16 0.50375 -0.00000 -0.00019 -0.00000 -0.00019 0.50357 D17 1.42496 0.00000 0.00005 0.00000 0.00005 1.42501 D18 -0.71515 0.00000 0.00006 0.00000 0.00006 -0.71510 D19 -2.76740 0.00000 0.00004 0.00000 0.00004 -2.76737 D20 -0.00608 0.00000 0.00002 -0.00000 0.00002 -0.00606 D21 3.12776 0.00000 0.00002 0.00000 0.00002 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 0.00000 0.00000 -0.00000 0.00000 -3.13629 D24 0.01049 -0.00000 -0.00003 -0.00000 -0.00003 0.01047 D25 -3.13428 0.00000 0.00006 -0.00000 0.00006 -3.13423 D26 -0.00717 0.00000 0.00002 -0.00000 0.00002 -0.00714 D27 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D28 0.01400 0.00000 0.00000 -0.00000 0.00000 0.01400 D29 -3.14044 -0.00000 -0.00003 -0.00000 -0.00003 -3.14046 D30 0.88128 -0.00000 0.00002 0.00000 0.00002 0.88131 D31 3.00774 0.00000 0.00003 0.00000 0.00003 3.00777 D32 -1.16148 0.00000 0.00003 0.00000 0.00003 -1.16144 D33 3.01110 -0.00000 0.00003 0.00000 0.00003 3.01113 D34 -1.14563 0.00000 0.00003 0.00000 0.00003 -1.14559 D35 0.96834 0.00000 0.00004 0.00000 0.00004 0.96839 D36 -1.17293 -0.00000 0.00004 0.00000 0.00004 -1.17290 D37 0.95352 0.00000 0.00004 0.00000 0.00004 0.95356 D38 3.06749 0.00000 0.00005 0.00000 0.00005 3.06754 D39 -1.02050 0.00000 -0.00003 -0.00000 -0.00003 -1.02053 D40 1.09892 -0.00000 -0.00004 -0.00000 -0.00004 1.09888 D41 -3.11896 -0.00000 -0.00004 -0.00000 -0.00004 -3.11900 D42 3.14067 0.00000 -0.00003 -0.00000 -0.00003 3.14064 D43 -1.02310 0.00000 -0.00003 -0.00000 -0.00003 -1.02313 D44 1.04220 0.00000 -0.00003 -0.00000 -0.00003 1.04217 D45 1.04571 -0.00000 -0.00003 -0.00000 -0.00003 1.04568 D46 -3.11805 -0.00000 -0.00003 -0.00000 -0.00003 -3.11809 D47 -1.05275 -0.00000 -0.00003 -0.00000 -0.00004 -1.05279 D48 -0.04907 0.00000 -0.00003 0.00000 -0.00002 -0.04909 D49 3.13921 0.00000 0.00000 -0.00000 0.00000 3.13921 D50 2.02711 -0.00000 -0.00003 0.00000 -0.00003 2.02708 D51 -1.06779 -0.00000 -0.00001 -0.00000 -0.00001 -1.06780 D52 -2.15164 -0.00000 -0.00004 0.00000 -0.00004 -2.15168 D53 1.03664 -0.00000 -0.00001 -0.00000 -0.00001 1.03663 D54 0.99812 0.00000 -0.00003 -0.00000 -0.00003 0.99809 D55 3.09736 0.00000 -0.00002 -0.00000 -0.00003 3.09734 D56 -1.08686 -0.00000 -0.00003 -0.00000 -0.00003 -1.08689 D57 -1.12099 -0.00000 -0.00003 -0.00000 -0.00004 -1.12103 D58 0.97825 0.00000 -0.00003 -0.00000 -0.00003 0.97821 D59 3.07721 -0.00000 -0.00004 -0.00000 -0.00004 3.07717 D60 3.08380 -0.00000 -0.00003 -0.00000 -0.00003 3.08377 D61 -1.10014 0.00000 -0.00002 -0.00000 -0.00003 -1.10017 D62 0.99882 -0.00000 -0.00003 -0.00000 -0.00003 0.99879 D63 2.33907 -0.00000 0.00008 -0.00000 0.00007 2.33914 D64 -0.80071 0.00000 0.00010 -0.00000 0.00010 -0.80061 D65 -1.81232 -0.00000 0.00008 -0.00000 0.00008 -1.81224 D66 1.33109 0.00000 0.00010 -0.00000 0.00010 1.33119 D67 0.27650 -0.00000 0.00008 -0.00000 0.00008 0.27657 D68 -2.86328 0.00000 0.00010 -0.00000 0.00010 -2.86318 D69 -0.01425 -0.00000 -0.00003 0.00000 -0.00003 -0.01428 D70 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09602 -0.00000 -0.00002 0.00000 -0.00002 3.09600 D72 -0.03163 0.00000 0.00001 0.00000 0.00001 -0.03162 D73 2.84897 -0.00000 -0.00021 0.00000 -0.00021 2.84877 D74 -0.29207 -0.00000 -0.00021 0.00000 -0.00021 -0.29228 D75 -0.30723 -0.00000 -0.00024 0.00000 -0.00024 -0.30746 D76 2.83492 -0.00000 -0.00025 0.00000 -0.00024 2.83467 D77 3.12865 -0.00000 -0.00003 0.00000 -0.00003 3.12862 D78 -0.03681 -0.00000 -0.00005 0.00000 -0.00005 -0.03686 D79 -0.01349 -0.00000 -0.00002 0.00000 -0.00002 -0.01351 D80 3.10423 -0.00000 -0.00004 0.00000 -0.00004 3.10419 D81 -3.13204 0.00000 0.00003 -0.00000 0.00003 -3.13201 D82 0.00310 0.00000 0.00003 -0.00000 0.00002 0.00313 D83 0.01010 0.00000 0.00002 -0.00000 0.00002 0.01012 D84 -3.13795 0.00000 0.00002 -0.00000 0.00002 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 0.00000 0.00699 D86 3.13736 -0.00000 -0.00001 -0.00000 -0.00001 3.13735 D87 -3.11094 0.00000 0.00002 -0.00000 0.00002 -3.11091 D88 0.01944 0.00000 0.00001 -0.00000 0.00001 0.01945 D89 3.14118 0.00000 0.00001 -0.00000 0.00001 3.14119 D90 0.00304 0.00000 0.00001 -0.00000 0.00001 0.00305 D91 0.01070 0.00000 0.00002 -0.00000 0.00002 0.01072 D92 -3.12745 0.00000 0.00002 -0.00000 0.00002 -3.12742 D93 3.13867 -0.00000 -0.00001 0.00000 -0.00001 3.13866 D94 -0.00082 -0.00000 -0.00002 0.00000 -0.00002 -0.00083 D95 -0.00638 -0.00000 -0.00001 0.00000 -0.00001 -0.00639 D96 3.13732 -0.00000 -0.00002 0.00000 -0.00002 3.13730 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 0.00000 -0.00000 0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D100 0.00413 0.00000 0.00000 -0.00000 0.00000 0.00414 D101 -3.09800 0.00000 0.00003 -0.00000 0.00003 -3.09797 D102 0.02882 -0.00000 0.00002 -0.00000 0.00002 0.02883 D103 -0.00075 0.00000 0.00001 -0.00000 0.00001 -0.00075 D104 3.12607 -0.00000 -0.00001 -0.00000 -0.00001 3.12606 D105 -0.03494 -0.00000 -0.00004 0.00000 -0.00004 -0.03498 D106 3.09511 -0.00000 -0.00003 0.00000 -0.00003 3.09508 D107 -3.13112 -0.00000 -0.00002 -0.00000 -0.00002 -3.13113 D108 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D109 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 0.00000 -0.00000 0.00224 D111 0.01477 0.00000 0.00001 0.00000 0.00001 0.01478 D112 -3.12442 0.00000 0.00001 -0.00000 0.00001 -3.12440 D113 -3.14103 -0.00000 -0.00001 0.00000 -0.00001 -3.14104 D114 -0.00146 -0.00000 -0.00002 0.00000 -0.00002 -0.00148 D115 -0.00185 -0.00000 -0.00001 0.00000 -0.00001 -0.00185 D116 3.13773 -0.00000 -0.00002 0.00000 -0.00002 3.13771 D117 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 D118 3.14153 0.00000 0.00001 0.00000 0.00001 3.14154 D119 -3.13952 0.00000 0.00003 -0.00000 0.00003 -3.13950 D120 0.00199 0.00000 0.00002 -0.00000 0.00002 0.00201 D121 3.13169 0.00000 0.00001 0.00000 0.00001 3.13170 D122 0.00145 -0.00000 -0.00001 0.00000 -0.00001 0.00144 D123 -0.00982 0.00000 0.00001 0.00000 0.00001 -0.00981 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000670 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-2.357149D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998046 7.959888 6.679558 2 9 0 -2.064870 10.775454 2.823045 3 9 0 2.419961 9.554925 0.018267 4 8 0 1.044858 8.400306 4.454239 5 7 0 1.092551 11.115124 5.123303 6 7 0 2.056452 10.808963 6.015564 7 7 0 2.800375 12.353854 4.535349 8 7 0 -0.522650 7.364117 6.467370 9 7 0 3.819488 4.317005 11.938804 10 6 0 3.054226 11.580041 5.621920 11 6 0 1.557284 12.026511 4.245358 12 6 0 -0.153851 10.397631 5.125032 13 6 0 -0.095299 9.165687 4.178130 14 6 0 -1.388803 8.304635 4.352356 15 6 0 -1.360934 7.081309 3.429147 16 6 0 -1.512519 7.859440 5.780979 17 6 0 -2.201501 7.289084 8.044144 18 6 0 -0.883910 7.042026 7.755056 19 6 0 3.024885 4.784648 11.230606 20 6 0 0.118506 6.472683 8.662163 21 6 0 -0.083082 6.450265 10.049403 22 6 0 0.864730 5.895779 10.894657 23 6 0 2.044313 5.357254 10.361273 24 6 0 2.261022 5.385422 8.977202 25 6 0 1.304631 5.938943 8.139582 26 6 0 0.032415 9.655123 2.744641 27 6 0 1.175284 9.360381 2.002065 28 6 0 1.310893 9.852733 0.711459 29 6 0 0.338014 10.644859 0.116705 30 6 0 -0.807301 10.946593 0.847588 31 6 0 -0.939699 10.451098 2.135423 32 1 0 4.000589 11.588812 6.144556 33 1 0 0.960585 12.413035 3.431088 34 1 0 0.909679 8.007574 5.336200 35 1 0 -2.252714 8.928871 4.106253 36 1 0 -2.738874 7.090552 8.960624 37 1 0 -0.979752 6.890282 10.475561 38 1 0 0.707555 5.883449 11.968452 39 1 0 3.177415 4.970962 8.569297 40 1 0 1.464443 5.958231 7.066821 41 1 0 1.957825 8.757781 2.446331 42 1 0 0.481261 11.014232 -0.893021 43 1 0 -1.600144 11.560966 0.433734 44 1 0 -0.963107 11.069051 4.832435 45 1 0 -0.321220 10.070218 6.152900 46 1 0 -0.468316 6.485585 3.631279 47 1 0 -2.245111 6.457305 3.585027 48 1 0 -1.336899 7.394322 2.382031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865276 0.000000 3 F 8.733369 5.428644 0.000000 4 O 4.635848 4.239402 4.785593 0.000000 5 N 5.395408 3.921208 5.500693 2.796454 0.000000 6 N 5.840040 5.213310 6.137778 3.043466 1.348692 7 N 7.584606 5.393881 5.327546 4.326541 2.190161 8 N 2.554907 5.224630 7.419537 2.753810 4.299470 9 N 9.349280 12.626729 13.095560 8.966083 10.005082 10 C 7.131206 5.889500 5.992021 3.938496 2.076760 11 C 6.573719 4.087557 4.972046 3.668184 1.348107 12 C 4.055685 3.015607 5.780459 2.424082 1.438165 13 C 4.017093 2.882154 4.876730 1.400715 2.470757 14 C 2.850330 2.983422 5.903748 2.437671 3.827575 15 C 3.743957 3.809145 5.661099 2.928891 5.016115 16 C 1.739058 4.190179 7.179688 2.931374 4.221185 17 C 1.716554 6.279595 9.534497 4.965992 5.832724 18 C 2.543372 6.297450 8.779985 4.057150 5.236664 19 C 8.189621 11.510102 12.199919 7.931749 9.005997 20 C 3.981884 7.574712 9.461176 4.720221 5.918154 21 C 4.704449 8.651878 10.794806 6.031648 6.885455 22 C 6.078540 9.876472 11.580326 6.912604 7.784728 23 C 6.764179 10.152199 11.168676 6.719533 7.841890 24 C 6.290059 9.254157 9.882941 5.570079 7.003380 25 C 4.972818 7.937943 8.959634 4.439318 5.994644 26 C 5.247960 2.379054 3.625400 2.349963 2.985552 27 C 6.423162 3.629744 2.350005 2.636648 3.581632 28 C 7.600527 4.087296 1.341356 4.023521 4.594091 29 C 7.836415 3.621489 2.352051 4.934758 5.084928 30 C 6.908808 2.348020 3.611057 4.787692 4.681835 31 C 5.576027 1.357955 4.070969 3.677107 3.674016 32 H 7.901658 6.963030 6.645788 4.664771 3.118337 33 H 6.786297 3.493532 4.684647 4.141971 2.136721 34 H 4.132457 4.777557 5.740702 0.974868 3.120197 35 H 2.848920 2.256496 6.239989 3.357746 4.123698 36 H 2.454828 7.190456 10.613787 6.028233 6.752928 37 H 4.430261 8.650609 11.314299 6.529590 7.126738 38 H 6.783471 10.735759 12.618201 7.931692 8.624077 39 H 7.116257 9.705313 9.731730 5.765580 7.346581 40 H 4.906161 7.326071 7.970654 3.600745 5.523505 41 H 6.566392 4.516082 2.597018 2.234500 3.670414 42 H 8.875728 4.510981 2.592022 5.978581 6.048141 43 H 7.343855 2.557696 4.511990 5.757627 5.425997 44 H 4.149667 2.310352 6.075683 3.361124 2.076646 45 H 3.449095 3.824344 6.738941 2.745947 2.037314 46 H 4.226713 4.648139 5.551292 2.575484 5.108333 47 H 3.521475 4.388565 6.639271 3.918505 5.933090 48 H 4.641984 3.486615 4.936556 3.313430 5.221223 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326993 6.298625 0.000000 9 N 8.963180 10.974547 7.620738 0.000000 10 C 1.321010 1.357889 5.593107 9.656104 0.000000 11 C 2.205725 1.317772 5.567889 11.123991 2.082089 12 C 2.418198 3.591934 3.337678 9.959364 3.454960 13 C 3.272086 4.321682 2.944300 9.953057 4.222930 14 C 4.572494 5.829141 2.471453 10.029042 5.663973 15 C 5.680095 6.807342 3.164411 10.338879 6.673865 16 C 4.635976 6.352355 1.302427 8.882452 5.892650 17 C 5.885138 7.936139 2.304427 7.762341 7.204314 18 C 5.085408 7.221910 1.375641 6.859405 6.375952 19 C 8.026637 10.107905 6.475113 1.162596 8.811106 20 C 5.437228 7.668845 2.454150 5.392642 6.629225 21 C 6.312505 8.577382 3.722809 4.832255 7.467256 22 C 7.026032 9.267915 4.866386 3.509041 8.056456 23 C 6.971833 9.135941 5.077330 2.592676 7.886980 24 C 6.182875 8.281304 4.238316 3.513036 7.089456 25 C 5.365984 7.508584 2.857686 4.836246 6.420412 26 C 4.015845 4.260445 4.406304 11.285834 4.595148 27 C 4.356950 4.244917 5.177548 11.452783 4.643346 28 C 5.440934 4.805861 6.533422 12.766777 5.489575 29 C 6.146258 5.339316 7.199649 13.853678 6.209651 30 C 5.909991 5.347457 6.670615 13.724929 6.173078 31 C 4.915331 4.834075 5.335649 12.505328 5.420480 32 H 2.098683 2.148337 6.197738 9.299746 1.081124 33 H 3.233185 2.146560 6.075406 12.087193 3.142762 34 H 3.102322 4.806896 1.935239 8.104423 4.176510 35 H 5.074360 6.119505 3.319104 10.931140 6.122872 36 H 6.745007 8.829989 3.347059 7.718435 8.053724 37 H 6.668296 8.912132 4.061904 5.638753 7.862865 38 H 7.843283 10.074575 5.828181 3.484072 8.845139 39 H 6.469959 8.421520 4.882189 3.491918 7.237550 40 H 4.998521 7.006929 2.506870 5.654740 6.018296 41 H 4.117827 4.243304 4.925831 10.643933 4.387666 42 H 7.088858 6.053105 8.276867 14.854371 7.027428 43 H 6.715134 6.067659 7.428277 14.636052 6.969993 44 H 3.253487 3.987828 4.073519 10.907054 4.125937 45 H 2.493578 4.192353 2.731748 9.149951 3.735658 46 H 5.545346 6.777777 2.969542 9.597029 6.505723 47 H 6.583911 7.818525 3.478085 10.542573 7.646851 48 H 6.031349 6.808140 4.165802 11.286723 6.877435 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304522 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799760 3.915490 2.550969 1.532846 0.000000 16 C 5.398732 2.952737 2.506775 1.501489 2.481851 17 C 7.141600 4.730449 4.785790 3.914220 4.695522 18 C 6.566773 4.325517 4.233940 3.664351 4.352309 19 C 10.168192 8.881890 8.869412 8.898386 9.239742 20 C 7.240391 5.290623 5.234934 4.919600 5.472077 21 C 8.214151 6.311588 6.468811 6.131879 6.771922 22 C 9.070760 7.388691 7.531646 7.326848 7.879905 23 C 9.062042 7.593125 7.570558 7.521996 7.913434 24 C 8.184721 6.767057 6.547804 6.575122 6.839263 25 C 7.230996 5.576252 5.297621 5.214803 5.531586 26 C 3.193878 2.500455 1.520115 2.535435 3.005742 27 C 3.505215 3.549001 2.527360 3.634971 3.696368 28 C 4.156256 4.682095 3.803579 4.789687 4.712247 29 C 4.521211 5.038491 4.344063 5.138024 5.153404 30 C 4.278121 4.361752 3.843316 4.427356 4.680958 31 C 3.628867 3.091630 2.556940 3.118300 3.634094 32 H 3.125424 4.440464 5.149239 6.560743 7.512454 33 H 1.080964 2.858892 3.495458 4.821546 5.815217 34 H 4.214402 2.624512 1.921544 2.517780 3.106526 35 H 4.912312 2.756881 2.171564 1.093883 2.160377 36 H 8.065632 5.686026 5.845249 4.953062 5.700531 37 H 8.463619 6.450719 6.754063 6.297727 7.059303 38 H 9.904819 8.243316 8.491571 8.262068 8.867539 39 H 8.432204 7.239409 6.898458 7.053107 7.174352 40 H 6.692779 5.108590 4.589674 4.584206 4.740963 41 H 3.752536 3.784670 2.716769 3.877911 3.845861 42 H 5.346538 6.082806 5.428270 6.192983 6.127209 43 H 4.971374 5.045135 4.692805 5.099407 5.394167 44 H 2.759304 1.091473 2.191802 2.837902 4.246124 45 H 3.315808 1.091662 2.183788 2.738426 4.175334 46 H 5.931443 4.199320 2.760640 2.162450 1.092021 47 H 6.775714 4.719232 3.508390 2.175932 1.093366 48 H 5.771088 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971346 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940510 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721035 1.401735 26 C 3.851058 6.218782 5.724700 10.231715 6.719553 27 C 4.874146 7.224934 6.535439 10.465387 7.335699 28 C 6.135545 8.525108 7.894903 11.801513 8.721251 29 C 6.577768 8.975224 8.533341 12.848351 9.512102 30 C 5.862268 8.192166 7.935025 12.667370 9.052103 31 C 4.509423 6.819345 6.573064 11.425801 7.716600 32 H 6.665941 7.782160 6.864787 8.550822 6.898093 33 H 5.689767 7.585113 7.137688 11.103427 7.959963 34 H 2.467147 4.186720 3.162295 7.043108 3.747516 35 H 2.120444 4.265972 4.329847 9.786933 5.693142 36 H 3.493606 1.080797 2.212836 6.609911 2.938616 37 H 4.823091 2.750183 2.726419 4.587036 2.160781 38 H 6.864262 5.083169 4.650566 2.668670 3.409652 39 H 6.173614 5.880664 4.631054 2.672180 3.408917 40 H 3.759028 4.020631 2.676386 4.598846 2.149727 41 H 4.895935 7.126891 6.261137 9.699891 6.873233 42 H 7.646578 10.047231 9.614123 13.865788 10.585783 43 H 6.503999 8.748082 8.633398 13.560303 9.826058 44 H 3.391636 5.112421 4.976437 9.815009 6.079745 45 H 2.538711 3.853175 3.471811 8.057094 4.408176 46 H 2.756637 4.808629 4.181851 8.534952 5.065009 47 H 2.706451 4.536241 4.425371 9.435333 5.600378 48 H 3.435117 5.728712 5.403584 10.204550 6.512118 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977719 9.013777 8.973989 7.876664 6.673373 27 C 8.649388 9.548722 9.308952 8.101337 7.027950 28 C 10.035794 10.934078 10.670808 9.443628 8.396118 29 C 10.790293 11.789632 11.654243 10.481795 9.351286 30 C 10.267174 11.368817 11.396605 10.316581 9.094503 31 C 8.909071 10.036487 10.125027 9.094813 7.838781 32 H 7.637334 8.050323 7.774318 7.037899 6.570337 33 H 8.969167 9.909019 9.949169 9.046427 8.012624 34 H 5.062121 5.946271 5.793353 4.686011 3.506305 35 H 6.794986 8.062291 8.387262 7.527017 6.153221 36 H 2.940857 4.260742 5.276837 5.282680 4.283719 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203453 8.986663 8.614950 7.356426 6.386361 42 H 11.869496 12.856709 12.692661 11.500971 10.393479 43 H 10.994628 12.149109 12.260674 11.226611 9.971206 44 H 7.023133 8.176446 8.499250 7.738071 6.511365 45 H 5.323862 6.427805 6.746715 6.049129 4.863921 46 H 6.429772 7.408207 7.271812 6.102338 4.875136 47 H 6.816346 7.963486 8.094861 7.108426 5.797701 48 H 7.826360 8.919507 8.902277 7.776696 6.499632 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571802 5.487120 6.306107 7.116213 7.182348 33 H 2.989780 3.377409 3.751566 3.807778 3.456927 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272931 8.300260 9.595780 10.015750 9.188111 37 H 8.272603 9.085467 10.457574 11.096813 10.448984 38 H 9.987994 10.565827 11.951532 12.777773 12.312750 39 H 8.109193 8.148869 9.437225 10.568898 10.545659 40 H 5.865061 6.108190 7.455289 8.457980 8.289959 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710930 3.937418 4.861373 4.910291 3.989771 45 H 3.451607 4.469097 5.685101 6.099217 5.399134 46 H 3.329088 3.690558 4.798814 5.504721 5.269197 47 H 4.014899 4.757386 5.694865 6.019751 5.451107 48 H 2.667907 3.212605 3.980628 4.301514 3.905588 31 32 33 34 35 31 C 0.000000 32 H 6.463280 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431251 4.799212 4.800013 0.000000 35 H 2.815200 7.094629 4.787539 3.516005 0.000000 36 H 7.817524 8.578167 8.520011 5.223918 5.213511 37 H 9.068568 8.101702 9.159165 5.588499 6.807670 38 H 10.966555 8.792781 10.751097 6.967032 8.935993 39 H 9.400918 7.095980 9.311282 4.981622 8.066605 40 H 7.091152 6.243881 7.425423 2.739090 5.604188 41 H 3.370405 5.085715 3.914731 3.164295 4.529156 42 H 3.392303 7.889443 4.569937 6.930132 6.067626 43 H 2.136291 7.998905 4.033298 6.554386 4.565212 44 H 2.766999 5.160435 2.733249 3.624051 2.602075 45 H 4.082611 4.580855 3.813145 2.537048 3.036792 46 H 4.264397 7.233989 6.100532 2.668722 3.062568 47 H 4.444754 8.478934 6.765419 3.927167 2.525940 48 H 3.092323 7.761387 5.618401 3.761690 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330162 0.000000 38 H 4.730961 2.467679 0.000000 39 H 6.296688 4.959805 4.299663 0.000000 40 H 4.747265 4.296781 4.960289 2.483226 0.000000 41 H 8.202113 8.751311 10.024757 7.301925 5.424926 42 H 11.084172 12.181387 13.848958 11.546680 9.480974 43 H 9.694801 11.092271 13.061753 11.508285 9.207615 44 H 6.001980 7.021913 8.977991 8.264064 6.083252 45 H 4.754658 5.406575 7.239340 6.639415 4.575181 46 H 5.824374 6.875285 8.441190 6.322141 3.977010 47 H 5.435241 7.019121 8.906703 7.513718 5.112021 48 H 6.733179 8.117072 9.917762 8.033304 5.644212 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423494 5.905086 4.471729 0.000000 45 H 4.544798 7.154030 6.047052 1.775758 0.000000 46 H 3.528900 6.471447 6.104492 4.764006 4.385179 47 H 4.924783 6.946337 6.032742 4.946489 4.832025 48 H 3.566281 5.209167 4.607177 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740527 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2703270644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2159653705 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000183 0.000009 -0.000046 Rot= 1.000000 -0.000001 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(RAPFD) = -1794.24254069 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001053 -0.000000893 2 9 0.000000015 -0.000000540 -0.000000440 3 9 0.000001089 0.000001072 0.000000590 4 8 0.000000262 0.000000207 0.000000361 5 7 -0.000000766 0.000000252 0.000000384 6 7 -0.000000908 0.000000408 0.000000556 7 7 -0.000000921 0.000000837 0.000000917 8 7 0.000000073 -0.000000403 -0.000000237 9 7 -0.000000399 0.000000619 0.000000484 10 6 -0.000000954 0.000000913 0.000000889 11 6 -0.000000753 0.000000430 0.000000665 12 6 -0.000000512 -0.000000173 -0.000000004 13 6 0.000000191 0.000000095 -0.000000081 14 6 0.000000351 -0.000000467 -0.000000481 15 6 0.000001045 -0.000000343 -0.000000503 16 6 0.000000179 -0.000000592 -0.000000553 17 6 -0.000000314 -0.000001088 -0.000000686 18 6 0.000000008 -0.000000427 -0.000000554 19 6 -0.000000238 0.000000295 0.000000454 20 6 -0.000000127 -0.000000352 -0.000000358 21 6 -0.000000553 -0.000000513 -0.000000201 22 6 -0.000000439 -0.000000354 -0.000000044 23 6 -0.000000315 0.000000175 0.000000072 24 6 0.000000003 0.000000364 0.000000266 25 6 0.000000175 0.000000061 0.000000059 26 6 0.000000324 0.000000166 -0.000000020 27 6 0.000000521 0.000000562 0.000000348 28 6 0.000000792 0.000000674 0.000000362 29 6 0.000000625 0.000000459 0.000000182 30 6 0.000000449 -0.000000018 -0.000000083 31 6 0.000000324 -0.000000171 -0.000000136 32 1 -0.000001143 0.000001060 0.000001153 33 1 -0.000000671 0.000000322 0.000000476 34 1 0.000000286 0.000000214 -0.000000080 35 1 0.000000152 -0.000000701 -0.000000621 36 1 -0.000000495 -0.000001253 -0.000000855 37 1 -0.000000796 -0.000000780 -0.000000433 38 1 -0.000000846 -0.000000405 -0.000000095 39 1 0.000000297 0.000000655 0.000000451 40 1 0.000000367 0.000000253 0.000000122 41 1 0.000000683 0.000000728 0.000000428 42 1 0.000000836 0.000000554 0.000000229 43 1 0.000000334 -0.000000190 -0.000000257 44 1 -0.000000623 -0.000000339 -0.000000089 45 1 -0.000000654 -0.000000202 -0.000000018 46 1 0.000001054 -0.000000084 -0.000000371 47 1 0.000001073 -0.000000666 -0.000000816 48 1 0.000001121 -0.000000263 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000558 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 0.000000046 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -1.99D-09 DEPred=-2.36D-09 R= 8.44D-01 Trust test= 8.44D-01 RLast= 7.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00043 0.00216 0.00338 0.00430 0.00602 Eigenvalues --- 0.00718 0.00848 0.00921 0.01200 0.01537 Eigenvalues --- 0.01684 0.01798 0.01855 0.02021 0.02077 Eigenvalues --- 0.02101 0.02144 0.02159 0.02168 0.02190 Eigenvalues --- 0.02205 0.02228 0.02232 0.02259 0.02276 Eigenvalues --- 0.02293 0.02338 0.02352 0.02368 0.02411 Eigenvalues --- 0.02502 0.03155 0.03324 0.04423 0.04788 Eigenvalues --- 0.04867 0.04987 0.05239 0.05428 0.05581 Eigenvalues --- 0.05593 0.05721 0.05958 0.06843 0.07096 Eigenvalues --- 0.07685 0.07809 0.08244 0.09037 0.12506 Eigenvalues --- 0.13873 0.15178 0.15412 0.15558 0.15616 Eigenvalues --- 0.15707 0.15914 0.15976 0.15999 0.16015 Eigenvalues --- 0.16023 0.16047 0.16077 0.16902 0.17046 Eigenvalues --- 0.18550 0.19720 0.20414 0.20518 0.21939 Eigenvalues --- 0.22090 0.22412 0.22744 0.22872 0.23415 Eigenvalues --- 0.23823 0.24003 0.24290 0.24475 0.24700 Eigenvalues --- 0.25008 0.25459 0.25593 0.25868 0.27069 Eigenvalues --- 0.27583 0.28094 0.29511 0.29720 0.30331 Eigenvalues --- 0.32772 0.34130 0.35669 0.36374 0.37419 Eigenvalues --- 0.37452 0.38394 0.40529 0.42597 0.42887 Eigenvalues --- 0.44099 0.44489 0.45485 0.45807 0.46448 Eigenvalues --- 0.46922 0.47023 0.47335 0.47572 0.48603 Eigenvalues --- 0.48813 0.49358 0.49711 0.49759 0.50274 Eigenvalues --- 0.51226 0.51349 0.51519 0.51913 0.52839 Eigenvalues --- 0.54433 0.54719 0.57480 0.58379 0.59516 Eigenvalues --- 0.60719 0.62158 0.62598 0.62765 0.63529 Eigenvalues --- 0.65024 0.65986 0.67439 0.67974 0.73968 Eigenvalues --- 0.78072 0.84493 1.40417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.61440026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.99287 0.00713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 -0.00000 0.00000 0.00000 2.56616 R4 2.53480 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 -0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 -0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 -0.00000 0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 -0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 -0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 -0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 -0.00000 0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 -0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 -0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 -0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 -0.00000 0.00000 0.00000 2.21139 A15 1.94111 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93055 0.00000 0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 -0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 -0.00000 -0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 -0.00000 0.00000 0.00000 1.89900 A26 1.93038 -0.00000 -0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 -0.00000 -0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 -0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 -0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 -0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 -0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 -0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 -0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 -0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 -0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 -0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 -0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00839 0.00000 -0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 -0.00000 0.00000 0.00000 -3.10463 D5 1.18929 0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92879 -0.00000 0.00000 -0.00000 -0.00000 -0.92879 D7 -3.03231 0.00000 0.00000 -0.00000 -0.00000 -3.03231 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04807 -0.00000 -0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 -0.00000 -0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03821 D13 0.10633 0.00000 0.00000 0.00000 0.00001 0.10634 D14 -1.58724 0.00000 0.00000 0.00001 0.00001 -1.58723 D15 2.55583 0.00000 0.00000 0.00001 0.00001 2.55584 D16 0.50357 0.00000 0.00000 0.00000 0.00001 0.50357 D17 1.42501 -0.00000 -0.00000 0.00000 0.00000 1.42501 D18 -0.71510 -0.00000 -0.00000 0.00000 0.00000 -0.71509 D19 -2.76737 -0.00000 -0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 -0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 -0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 0.00000 -0.00000 0.00000 -0.00000 -0.00714 D27 3.13277 0.00000 -0.00000 0.00000 0.00000 3.13277 D28 0.01400 0.00000 -0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88131 -0.00000 -0.00000 0.00001 0.00001 0.88132 D31 3.00777 0.00000 -0.00000 0.00001 0.00001 3.00778 D32 -1.16144 0.00000 -0.00000 0.00001 0.00001 -1.16143 D33 3.01113 -0.00000 -0.00000 0.00001 0.00001 3.01114 D34 -1.14559 -0.00000 -0.00000 0.00001 0.00001 -1.14558 D35 0.96839 -0.00000 -0.00000 0.00001 0.00001 0.96839 D36 -1.17290 0.00000 -0.00000 0.00001 0.00001 -1.17289 D37 0.95356 0.00000 -0.00000 0.00001 0.00001 0.95357 D38 3.06754 0.00000 -0.00000 0.00001 0.00001 3.06755 D39 -1.02053 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09889 D41 -3.11900 0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D50 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 -0.00000 0.00000 0.97821 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33914 0.00000 -0.00000 0.00001 0.00001 2.33915 D64 -0.80061 0.00000 -0.00000 0.00001 0.00001 -0.80061 D65 -1.81224 0.00000 -0.00000 0.00001 0.00001 -1.81223 D66 1.33119 0.00000 -0.00000 0.00001 0.00001 1.33119 D67 0.27657 0.00000 -0.00000 0.00001 0.00001 0.27658 D68 -2.86318 0.00000 -0.00000 0.00001 0.00001 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 0.00000 -0.00000 -0.00000 -0.00000 -0.03162 D73 2.84877 0.00000 0.00000 0.00000 0.00001 2.84878 D74 -0.29228 0.00000 0.00000 0.00000 0.00001 -0.29227 D75 -0.30746 0.00000 0.00000 0.00000 0.00001 -0.30746 D76 2.83467 0.00000 0.00000 0.00000 0.00000 2.83468 D77 3.12862 0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 -0.00000 0.00000 0.00000 -3.13201 D82 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 -0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 -0.00000 0.00000 -0.00000 -3.11091 D88 0.01945 0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 -0.00000 0.00000 0.00000 3.14120 D90 0.00305 -0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01072 -0.00000 -0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 -0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 -0.00000 -0.00000 -3.09798 D102 0.02883 0.00000 -0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 -0.00000 -0.00000 0.00000 0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 -0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 -0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.862151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998052 7.959874 6.679551 2 9 0 -2.064865 10.775459 2.823057 3 9 0 2.419956 9.554926 0.018265 4 8 0 1.044860 8.400302 4.454239 5 7 0 1.092558 11.115119 5.123300 6 7 0 2.056472 10.808952 6.015545 7 7 0 2.800375 12.353852 4.535329 8 7 0 -0.522652 7.364118 6.467371 9 7 0 3.819486 4.317015 11.938811 10 6 0 3.054240 11.580032 5.621892 11 6 0 1.557279 12.026512 4.245353 12 6 0 -0.153844 10.397625 5.125040 13 6 0 -0.095296 9.165685 4.178133 14 6 0 -1.388803 8.304635 4.352356 15 6 0 -1.360935 7.081311 3.429144 16 6 0 -1.512521 7.859437 5.780978 17 6 0 -2.201508 7.289071 8.044139 18 6 0 -0.883914 7.042022 7.755055 19 6 0 3.024882 4.784657 11.230613 20 6 0 0.118502 6.472684 8.662165 21 6 0 -0.083093 6.450255 10.049404 22 6 0 0.864719 5.895772 10.894659 23 6 0 2.044310 5.357262 10.361278 24 6 0 2.261027 5.385441 8.977208 25 6 0 1.304635 5.938959 8.139587 26 6 0 0.032418 9.655125 2.744646 27 6 0 1.175285 9.360383 2.002067 28 6 0 1.310891 9.852736 0.711461 29 6 0 0.338012 10.644864 0.116711 30 6 0 -0.807301 10.946599 0.847597 31 6 0 -0.939696 10.451103 2.135431 32 1 0 4.000611 11.588799 6.144514 33 1 0 0.960568 12.413040 3.431096 34 1 0 0.909679 8.007568 5.336199 35 1 0 -2.252712 8.928874 4.106253 36 1 0 -2.738883 7.090532 8.960616 37 1 0 -0.979769 6.890262 10.475560 38 1 0 0.707538 5.883435 11.968454 39 1 0 3.177426 4.970992 8.569306 40 1 0 1.464453 5.958256 7.066826 41 1 0 1.957826 8.757781 2.446331 42 1 0 0.481258 11.014238 -0.893015 43 1 0 -1.600144 11.560974 0.433746 44 1 0 -0.963103 11.069044 4.832451 45 1 0 -0.321202 10.070207 6.152908 46 1 0 -0.468320 6.485584 3.631277 47 1 0 -2.245115 6.457310 3.585023 48 1 0 -1.336899 7.394326 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865275 0.000000 3 F 8.733368 5.428644 0.000000 4 O 4.635852 4.239400 4.785594 0.000000 5 N 5.395422 3.921199 5.500687 2.796453 0.000000 6 N 5.840065 5.213302 6.137757 3.043457 1.348692 7 N 7.584621 5.393863 5.327529 4.326542 2.190161 8 N 2.554907 5.224623 7.419538 2.753810 4.299470 9 N 9.349281 12.626720 13.095565 8.966081 10.005076 10 C 7.131229 5.889487 5.991995 3.938491 2.076761 11 C 6.573728 4.087541 4.972043 3.668188 1.348107 12 C 4.055695 3.015607 5.780461 2.424080 1.438165 13 C 4.017097 2.882153 4.876730 1.400714 2.470755 14 C 2.850330 2.983418 5.903746 2.437672 3.827574 15 C 3.743951 3.809145 5.661095 2.928891 5.016114 16 C 1.739058 4.190175 7.179688 2.931377 4.221190 17 C 1.716555 6.279591 9.534499 4.965996 5.832736 18 C 2.543372 6.297444 8.779986 4.057152 5.236668 19 C 8.189622 11.510092 12.199924 7.931748 9.005993 20 C 3.981884 7.574704 9.461178 4.720221 5.918154 21 C 4.704449 8.651872 10.794812 6.031652 6.885464 22 C 6.078540 9.876465 11.580333 6.912607 7.784734 23 C 6.764179 10.152190 11.168680 6.719532 7.841886 24 C 6.290059 9.254145 9.882941 5.570072 7.003366 25 C 4.972818 7.937931 8.959633 4.439311 5.994631 26 C 5.247962 2.379053 3.625400 2.349963 2.985544 27 C 6.423163 3.629744 2.350005 2.636648 3.581625 28 C 7.600527 4.087295 1.341356 4.023521 4.594083 29 C 7.836413 3.621489 2.352051 4.934759 5.084920 30 C 6.908806 2.348020 3.611057 4.787692 4.681826 31 C 5.576027 1.357955 4.070968 3.677107 3.674007 32 H 7.901686 6.963017 6.645753 4.664763 3.118337 33 H 6.786297 3.493513 4.684660 4.141980 2.136720 34 H 4.132461 4.777554 5.740703 0.974868 3.120200 35 H 2.848922 2.256491 6.239985 3.357747 4.123698 36 H 2.454828 7.190453 10.613788 6.028238 6.752943 37 H 4.430262 8.650606 11.314308 6.529598 7.126756 38 H 6.783472 10.735753 12.618210 7.931698 8.624088 39 H 7.116258 9.705299 9.731727 5.765569 7.346560 40 H 4.906160 7.326057 7.970648 3.600731 5.523481 41 H 6.566394 4.516082 2.597019 2.234501 3.670408 42 H 8.875725 4.510981 2.592021 5.978582 6.048133 43 H 7.343851 2.557696 4.511990 5.757626 5.425988 44 H 4.149667 2.310354 6.075691 3.361123 2.076646 45 H 3.449113 3.824349 6.738939 2.745940 2.037315 46 H 4.226707 4.648139 5.551292 2.575484 5.108333 47 H 3.521465 4.388564 6.639267 3.918505 5.933089 48 H 4.641979 3.486617 4.936550 3.313429 5.221219 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326997 6.298629 0.000000 9 N 8.963177 10.974556 7.620739 0.000000 10 C 1.321011 1.357889 5.593114 9.656112 0.000000 11 C 2.205725 1.317772 5.567889 11.123993 2.082089 12 C 2.418198 3.591934 3.337670 9.959350 3.454960 13 C 3.272080 4.321678 2.944297 9.953052 4.222924 14 C 4.572495 5.829137 2.471452 10.029042 5.663972 15 C 5.680092 6.807336 3.164415 10.338884 6.673860 16 C 4.635986 6.352360 1.302428 8.882453 5.892660 17 C 5.885163 7.936156 2.304427 7.762342 7.204340 18 C 5.085423 7.221922 1.375641 6.859406 6.375969 19 C 8.026636 10.107915 6.475113 1.162596 8.811115 20 C 5.437236 7.668855 2.454150 5.392643 6.629240 21 C 6.312527 8.577404 3.722810 4.832256 7.467284 22 C 7.026049 9.267936 4.866386 3.509042 8.056481 23 C 6.971834 9.135951 5.077330 2.592677 7.886990 24 C 6.182860 8.281300 4.238315 3.513036 7.089449 25 C 5.365971 7.508579 2.857685 4.836247 6.420406 26 C 4.015830 4.260429 4.406302 11.285831 4.595130 27 C 4.356931 4.244901 5.177548 11.452783 4.643323 28 C 5.440914 4.805841 6.533421 12.766779 5.489549 29 C 6.146240 5.339293 7.199647 13.853678 6.209626 30 C 5.909977 5.347434 6.670611 13.724925 6.173057 31 C 4.915318 4.834055 5.335644 12.505323 5.420462 32 H 2.098683 2.148337 6.197747 9.299760 1.081124 33 H 3.233184 2.146560 6.075403 12.087194 3.142762 34 H 3.102321 4.806902 1.935239 8.104421 4.176513 35 H 5.074362 6.119499 3.319103 10.931139 6.122870 36 H 6.745037 8.830010 3.347059 7.718436 8.053755 37 H 6.668330 8.912163 4.061905 5.638754 7.862905 38 H 7.843307 10.074602 5.828182 3.484073 8.845173 39 H 6.469932 8.421506 4.882188 3.491918 7.237530 40 H 4.998493 7.006912 2.506867 5.654740 6.018275 41 H 4.117806 4.243292 4.925833 10.643936 4.387644 42 H 7.088839 6.053081 8.276865 14.854371 7.027402 43 H 6.715121 6.067635 7.428272 14.636047 6.969972 44 H 3.253489 3.987829 4.073504 10.907035 4.125939 45 H 2.493581 4.192355 2.731737 9.149929 3.735661 46 H 5.545342 6.777775 2.969546 9.597036 6.505719 47 H 6.583910 7.818520 3.478090 10.542581 7.646848 48 H 6.031341 6.808129 4.165805 11.286728 6.877423 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747969 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550969 1.532846 0.000000 16 C 5.398734 2.952737 2.506776 1.501489 2.481850 17 C 7.141610 4.730452 4.785792 3.914220 4.695519 18 C 6.566777 4.325512 4.233938 3.664351 4.352310 19 C 10.168194 8.881877 8.869408 8.898386 9.239747 20 C 7.240394 5.290613 5.234931 4.919600 5.472080 21 C 8.214162 6.311585 6.468812 6.131880 6.771923 22 C 9.070770 7.388685 7.531645 7.326848 7.879908 23 C 9.062043 7.593111 7.570554 7.521995 7.913439 24 C 8.184713 6.767037 6.547795 6.575120 6.839269 25 C 7.230988 5.576232 5.297611 5.214801 5.531592 26 C 3.193869 2.500455 1.520115 2.535434 3.005743 27 C 3.505210 3.549001 2.527360 3.634970 3.696367 28 C 4.156249 4.682096 3.803579 4.789684 4.712245 29 C 4.521200 5.038492 4.344062 5.138020 5.153401 30 C 4.278107 4.361753 3.843316 4.427353 4.680956 31 C 3.628852 3.091631 2.556940 3.118297 3.634093 32 H 3.125424 4.440464 5.149232 6.560743 7.512447 33 H 1.080964 2.858891 3.495458 4.821541 5.815214 34 H 4.214409 2.624508 1.921543 2.517780 3.106525 35 H 4.912305 2.756883 2.171564 1.093883 2.160377 36 H 8.065644 5.686031 5.845251 4.953062 5.700527 37 H 8.463637 6.450722 6.754068 6.297729 7.059303 38 H 9.904834 8.243313 8.491573 8.262070 8.867542 39 H 8.432188 7.239384 6.898446 7.053105 7.174360 40 H 6.692761 5.108564 4.589659 4.584203 4.740971 41 H 3.752535 3.784669 2.716769 3.877912 3.845861 42 H 5.346527 6.082808 5.428269 6.192980 6.127206 43 H 4.971357 5.045136 4.692804 5.099403 5.394165 44 H 2.759304 1.091473 2.191802 2.837898 4.246122 45 H 3.315809 1.091662 2.183788 2.738431 4.175336 46 H 5.931443 4.199320 2.760641 2.162450 1.092022 47 H 6.775710 4.719232 3.508390 2.175932 1.093366 48 H 5.771082 4.235980 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230060 0.000000 21 C 4.716833 3.035190 2.501107 3.718734 1.401990 22 C 5.971347 4.412312 3.772097 2.452294 2.423572 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529576 4.940510 3.758799 2.454028 2.423172 25 C 4.145798 3.758318 2.480799 3.721035 1.401735 26 C 3.851058 6.218783 5.724698 10.231712 6.719551 27 C 4.874147 7.224935 6.535439 10.465387 7.335700 28 C 6.135544 8.525109 7.894903 11.801515 8.721251 29 C 6.577766 8.975223 8.533339 12.848351 9.512100 30 C 5.862265 8.192163 7.935022 12.667367 9.052099 31 C 4.509420 6.819343 6.573060 11.425796 7.716595 32 H 6.665953 7.782192 6.864809 8.550836 6.898113 33 H 5.689765 7.585114 7.137687 11.103427 7.959961 34 H 2.467149 4.186724 3.162296 7.043107 3.747516 35 H 2.120444 4.265972 4.329847 9.786932 5.693141 36 H 3.493605 1.080797 2.212836 6.609912 2.938616 37 H 4.823093 2.750182 2.726420 4.587037 2.160781 38 H 6.864263 5.083169 4.650567 2.668671 3.409652 39 H 6.173613 5.880665 4.631054 2.672180 3.408917 40 H 3.759025 4.020631 2.676385 4.598847 2.149726 41 H 4.895938 7.126894 6.261140 9.699894 6.873236 42 H 7.646575 10.047230 9.614121 13.865788 10.585781 43 H 6.503995 8.748078 8.633393 13.560298 9.826053 44 H 3.391628 5.112414 4.976423 9.814990 6.079729 45 H 2.538716 3.853183 3.471804 8.057072 4.408161 46 H 2.756636 4.808626 4.181853 8.534959 5.065013 47 H 2.706450 4.536237 4.425373 9.435342 5.600383 48 H 3.435116 5.728710 5.403584 10.204555 6.512121 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977720 9.013777 8.973986 7.876657 6.673366 27 C 8.649392 9.548726 9.308952 8.101332 7.027946 28 C 10.035798 10.934082 10.670809 9.443625 8.396115 29 C 10.790295 11.789634 11.654242 10.481790 9.351280 30 C 10.267172 11.368815 11.396600 10.316573 9.094496 31 C 8.909069 10.036485 10.125022 9.094804 7.838772 32 H 7.637371 8.050357 7.774334 7.037895 6.570335 33 H 8.969171 9.909023 9.949167 9.046419 8.012615 34 H 5.062126 5.946274 5.793352 4.686004 3.506297 35 H 6.794986 8.062291 8.387261 7.527015 6.153218 36 H 2.940856 4.260742 5.276838 5.282681 4.283720 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395987 3.875034 3.398653 2.147604 1.084772 41 H 8.203459 8.986670 8.614952 7.356423 6.386359 42 H 11.869497 12.856710 12.692660 11.500967 10.393474 43 H 10.994624 12.149106 12.260668 11.226602 9.971198 44 H 7.023121 8.176432 8.499231 7.738047 6.511341 45 H 5.323855 6.427793 6.746694 6.049100 4.863893 46 H 6.429774 7.408211 7.271818 6.102346 4.875144 47 H 6.816348 7.963490 8.094869 7.108437 5.797712 48 H 7.826361 8.919510 8.902281 7.776700 6.499636 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430121 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391755 0.000000 31 C 1.396327 2.383401 2.729629 2.396938 1.386204 32 H 5.571782 5.487092 6.306075 7.116183 7.182323 33 H 2.989778 3.377417 3.751573 3.807778 3.456918 34 H 3.193772 3.607921 4.995380 5.875814 5.633247 35 H 2.757397 4.045363 5.007734 5.056967 4.096250 36 H 7.272932 8.300262 9.595780 10.015749 9.188109 37 H 8.272607 9.085474 10.457581 11.096817 10.448985 38 H 9.987996 10.565833 11.951538 12.777776 12.312751 39 H 8.109183 8.148862 9.437219 10.568891 10.545649 40 H 5.865050 6.108181 7.455282 8.457971 8.289949 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147492 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710933 3.937423 4.861380 4.910299 3.989778 45 H 3.451607 4.469095 5.685101 6.099219 5.399137 46 H 3.329090 3.690559 4.798815 5.504721 5.269197 47 H 4.014899 4.757385 5.694862 6.019746 5.451103 48 H 2.667908 3.212603 3.980624 4.301510 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463260 0.000000 33 H 3.023069 4.157387 0.000000 34 H 4.431249 4.799214 4.800021 0.000000 35 H 2.815196 7.094629 4.787528 3.516005 0.000000 36 H 7.817523 8.578206 8.520014 5.223922 5.213512 37 H 9.068569 8.101753 9.159174 5.588508 6.807672 38 H 10.966554 8.792826 10.751105 6.967037 8.935994 39 H 9.400907 7.095958 9.311270 4.981611 8.066602 40 H 7.091140 6.243859 7.425408 2.739074 5.604185 41 H 3.370405 5.085686 3.914743 3.164296 4.529155 42 H 3.392303 7.889410 4.569937 6.930132 6.067620 43 H 2.136291 7.998881 4.033283 6.554385 4.565206 44 H 2.767004 5.160437 2.733246 3.624046 2.602073 45 H 4.082614 4.580858 3.813144 2.537039 3.036802 46 H 4.264398 7.233983 6.100535 2.668721 3.062568 47 H 4.444752 8.478931 6.765414 3.927167 2.525939 48 H 3.092324 7.761373 5.618397 3.761688 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330160 0.000000 38 H 4.730961 2.467679 0.000000 39 H 6.296689 4.959806 4.299663 0.000000 40 H 4.747265 4.296781 4.960289 2.483226 0.000000 41 H 8.202117 8.751321 10.024765 7.301919 5.424918 42 H 11.084170 12.181391 13.848961 11.546674 9.480966 43 H 9.694798 11.092270 13.061751 11.508275 9.207604 44 H 6.001975 7.021907 8.977980 8.264037 6.083224 45 H 4.754668 5.406578 7.239333 6.639381 4.575146 46 H 5.824370 6.875286 8.441193 6.322150 3.977020 47 H 5.435235 7.019120 8.906706 7.513732 5.112035 48 H 6.733176 8.117072 9.917764 8.033310 5.644218 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528132 0.000000 44 H 4.423498 5.905095 4.471736 0.000000 45 H 4.544794 7.154032 6.047057 1.775759 0.000000 46 H 3.528903 6.471447 6.104491 4.764004 4.385178 47 H 4.924784 6.946332 6.032738 4.946486 4.832029 48 H 3.566280 5.209162 4.607175 4.432589 4.734079 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772247 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343071 0.0740527 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2709502251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2165884681 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000002 -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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001144 -0.000000753 2 9 -0.000000008 -0.000000421 -0.000000488 3 9 0.000000971 0.000001154 0.000000705 4 8 0.000000195 -0.000000316 0.000000583 5 7 -0.000000072 0.000000384 0.000000719 6 7 -0.000001008 0.000000704 0.000000494 7 7 -0.000000778 0.000001045 0.000000848 8 7 0.000000066 -0.000000292 -0.000000521 9 7 -0.000000434 0.000000611 0.000000480 10 6 -0.000001157 0.000000472 0.000001114 11 6 -0.000001159 0.000000405 0.000000730 12 6 -0.000000528 -0.000000259 -0.000000096 13 6 0.000000029 0.000000166 -0.000000068 14 6 0.000000216 -0.000000606 -0.000000313 15 6 0.000001075 -0.000000507 -0.000000550 16 6 0.000000321 -0.000000457 -0.000000560 17 6 -0.000000348 -0.000001021 -0.000000819 18 6 -0.000000183 -0.000000561 -0.000000177 19 6 -0.000000573 0.000000568 0.000000121 20 6 -0.000000277 -0.000000357 -0.000000195 21 6 -0.000000392 -0.000000513 -0.000000079 22 6 -0.000000213 -0.000000434 -0.000000323 23 6 -0.000000291 0.000000134 0.000000273 24 6 -0.000000043 0.000000338 0.000000640 25 6 0.000000367 -0.000000039 0.000000059 26 6 0.000000207 -0.000000056 -0.000000029 27 6 0.000000631 0.000000675 0.000000209 28 6 0.000000954 0.000000508 0.000000313 29 6 0.000000706 0.000000460 0.000000277 30 6 0.000000509 0.000000103 -0.000000163 31 6 0.000000075 -0.000000145 -0.000000158 32 1 -0.000001109 0.000001093 0.000001192 33 1 -0.000000723 0.000000443 0.000000197 34 1 0.000000451 0.000000315 -0.000000269 35 1 0.000000333 -0.000000737 -0.000000580 36 1 -0.000000457 -0.000001205 -0.000000905 37 1 -0.000000754 -0.000000807 -0.000000494 38 1 -0.000000856 -0.000000393 -0.000000224 39 1 0.000000262 0.000000627 0.000000392 40 1 0.000000392 0.000000203 0.000000084 41 1 0.000000676 0.000000664 0.000000421 42 1 0.000000783 0.000000571 0.000000178 43 1 0.000000297 -0.000000207 -0.000000281 44 1 -0.000000628 -0.000000177 -0.000000061 45 1 -0.000000682 -0.000000104 -0.000000120 46 1 0.000001029 -0.000000018 -0.000000365 47 1 0.000001096 -0.000000639 -0.000000815 48 1 0.000001132 -0.000000228 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000116 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 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 DE= 8.19D-12 DEPred=-3.86D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00195 0.00229 0.00330 0.00371 0.00549 Eigenvalues --- 0.00795 0.00892 0.00950 0.01222 0.01431 Eigenvalues --- 0.01649 0.01801 0.01906 0.02007 0.02096 Eigenvalues --- 0.02105 0.02148 0.02160 0.02166 0.02190 Eigenvalues --- 0.02204 0.02214 0.02238 0.02255 0.02294 Eigenvalues --- 0.02301 0.02339 0.02350 0.02375 0.02395 Eigenvalues --- 0.02510 0.03064 0.03475 0.03851 0.04485 Eigenvalues --- 0.04660 0.04954 0.05302 0.05476 0.05573 Eigenvalues --- 0.05610 0.05719 0.05882 0.06949 0.07226 Eigenvalues --- 0.07566 0.08087 0.08290 0.08989 0.12197 Eigenvalues --- 0.13431 0.15140 0.15285 0.15312 0.15706 Eigenvalues --- 0.15835 0.15901 0.15956 0.15997 0.16006 Eigenvalues --- 0.16013 0.16024 0.16060 0.17089 0.18325 Eigenvalues --- 0.18556 0.19285 0.19903 0.21299 0.22015 Eigenvalues --- 0.22112 0.22339 0.22600 0.22809 0.23432 Eigenvalues --- 0.23730 0.23973 0.24138 0.24363 0.24916 Eigenvalues --- 0.25012 0.25230 0.25552 0.25865 0.26894 Eigenvalues --- 0.27082 0.29015 0.29395 0.29709 0.30280 Eigenvalues --- 0.32226 0.34043 0.35060 0.36727 0.37665 Eigenvalues --- 0.38282 0.39087 0.40064 0.41718 0.42630 Eigenvalues --- 0.43696 0.44044 0.45750 0.45947 0.46252 Eigenvalues --- 0.46865 0.46974 0.47190 0.47385 0.47962 Eigenvalues --- 0.48711 0.49148 0.49283 0.49701 0.49846 Eigenvalues --- 0.50264 0.51374 0.51450 0.51921 0.53123 Eigenvalues --- 0.54607 0.54761 0.57051 0.57993 0.59294 Eigenvalues --- 0.59980 0.62029 0.62292 0.62663 0.63520 Eigenvalues --- 0.64993 0.65834 0.67053 0.67924 0.73864 Eigenvalues --- 0.77975 0.82077 1.39775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.16457955D-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= 1.95035482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70246 R33 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56260 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 -0.00000 0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24384 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D2 -3.14071 -0.00000 0.00000 -0.00001 -0.00001 -3.14071 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 0.00000 0.00000 1.18930 D6 -0.92879 -0.00000 0.00000 -0.00000 -0.00000 -0.92879 D7 -3.03231 -0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 0.00000 0.00000 0.01234 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04807 D10 -0.01516 0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00001 -0.00001 3.12939 D12 -3.03821 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00001 -0.00001 0.10633 D14 -1.58723 -0.00000 0.00000 -0.00002 -0.00002 -1.58725 D15 2.55584 -0.00000 0.00000 -0.00002 -0.00002 2.55582 D16 0.50357 0.00000 0.00000 -0.00001 -0.00001 0.50356 D17 1.42501 0.00000 0.00000 -0.00001 -0.00001 1.42500 D18 -0.71509 -0.00000 0.00000 -0.00002 -0.00002 -0.71511 D19 -2.76737 0.00000 0.00000 -0.00001 -0.00001 -2.76738 D20 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00001 0.00001 -3.13422 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00001 0.00001 3.13278 D28 0.01400 -0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88132 0.00000 0.00000 -0.00002 -0.00002 0.88130 D31 3.00778 -0.00000 0.00000 -0.00002 -0.00002 3.00776 D32 -1.16143 -0.00000 0.00000 -0.00002 -0.00002 -1.16145 D33 3.01114 0.00000 0.00000 -0.00002 -0.00002 3.01113 D34 -1.14558 -0.00000 0.00000 -0.00002 -0.00002 -1.14560 D35 0.96839 -0.00000 0.00000 -0.00002 -0.00002 0.96838 D36 -1.17289 -0.00000 0.00000 -0.00002 -0.00002 -1.17290 D37 0.95357 -0.00000 0.00000 -0.00002 -0.00002 0.95356 D38 3.06755 -0.00000 0.00000 -0.00002 -0.00002 3.06753 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09889 0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33915 -0.00000 0.00000 0.00001 0.00001 2.33916 D64 -0.80061 -0.00000 0.00000 0.00000 0.00000 -0.80061 D65 -1.81223 -0.00000 0.00000 0.00000 0.00000 -1.81223 D66 1.33119 -0.00000 0.00000 -0.00000 -0.00000 1.33119 D67 0.27658 -0.00000 0.00000 0.00001 0.00001 0.27659 D68 -2.86317 -0.00000 0.00000 0.00000 0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 0.00001 0.00001 2.84878 D74 -0.29227 -0.00000 0.00000 0.00001 0.00001 -0.29226 D75 -0.30746 -0.00000 0.00000 0.00001 0.00001 -0.30745 D76 2.83468 -0.00000 0.00000 0.00001 0.00001 2.83469 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13793 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12743 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09798 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00001 0.00001 0.02884 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13114 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.452392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998057 7.959875 6.679554 2 9 0 -2.064869 10.775464 2.823049 3 9 0 2.419957 9.554919 0.018269 4 8 0 1.044851 8.400302 4.454237 5 7 0 1.092559 11.115110 5.123305 6 7 0 2.056450 10.808948 6.015575 7 7 0 2.800400 12.353817 4.535352 8 7 0 -0.522655 7.364125 6.467373 9 7 0 3.819510 4.317042 11.938792 10 6 0 3.054234 11.580014 5.621934 11 6 0 1.557307 12.026484 4.245353 12 6 0 -0.153851 10.397630 5.125032 13 6 0 -0.095304 9.165687 4.178131 14 6 0 -1.388811 8.304638 4.352358 15 6 0 -1.360944 7.081314 3.429147 16 6 0 -1.512525 7.859443 5.780981 17 6 0 -2.201512 7.289069 8.044140 18 6 0 -0.883917 7.042026 7.755057 19 6 0 3.024898 4.784676 11.230598 20 6 0 0.118502 6.472688 8.662163 21 6 0 -0.083094 6.450244 10.049402 22 6 0 0.864723 5.895763 10.894652 23 6 0 2.044319 5.357272 10.361268 24 6 0 2.261038 5.385467 8.977199 25 6 0 1.304641 5.938980 8.139582 26 6 0 0.032411 9.655123 2.744642 27 6 0 1.175279 9.360378 2.002066 28 6 0 1.310890 9.852730 0.711461 29 6 0 0.338015 10.644861 0.116708 30 6 0 -0.807299 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000592 11.588781 6.144578 33 1 0 0.960621 12.413001 3.431071 34 1 0 0.909674 8.007568 5.336197 35 1 0 -2.252721 8.928877 4.106254 36 1 0 -2.738889 7.090528 8.960617 37 1 0 -0.979776 6.890237 10.475561 38 1 0 0.707540 5.883413 11.968446 39 1 0 3.177442 4.971032 8.569294 40 1 0 1.464460 5.958289 7.066821 41 1 0 1.957816 8.757771 2.446331 42 1 0 0.481261 11.014235 -0.893018 43 1 0 -1.600140 11.560976 0.433737 44 1 0 -0.963099 11.069059 4.832433 45 1 0 -0.321226 10.070221 6.152901 46 1 0 -0.468326 6.485590 3.631279 47 1 0 -2.245122 6.457311 3.585029 48 1 0 -1.336910 7.394329 2.382031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428645 0.000000 4 O 4.635851 4.239402 4.785590 0.000000 5 N 5.395421 3.921211 5.500688 2.796447 0.000000 6 N 5.840045 5.213311 6.137785 3.043466 1.348690 7 N 7.584619 5.393888 5.327533 4.326525 2.190161 8 N 2.554907 5.224630 7.419534 2.753807 4.299457 9 N 9.349280 12.626714 13.095533 8.966065 10.005042 10 C 7.131212 5.889505 5.992026 3.938490 2.076760 11 C 6.573734 4.087562 4.972025 3.668166 1.348106 12 C 4.055700 3.015606 5.780456 2.424082 1.438165 13 C 4.017098 2.882155 4.876730 1.400715 2.470754 14 C 2.850329 2.983424 5.903748 2.437671 3.827573 15 C 3.743949 3.809148 5.661097 2.928888 5.016110 16 C 1.739059 4.190182 7.179687 2.931374 4.221182 17 C 1.716554 6.279603 9.534498 4.965996 5.832733 18 C 2.543371 6.297453 8.779983 4.057151 5.236658 19 C 8.189620 11.510089 12.199898 7.931734 9.005963 20 C 3.981884 7.574711 9.461170 4.720218 5.918141 21 C 4.704451 8.651886 10.794809 6.031654 6.885460 22 C 6.078542 9.876476 11.580323 6.912605 7.784725 23 C 6.764178 10.152191 11.168660 6.719522 7.841862 24 C 6.290058 9.254140 9.882916 5.570057 7.003332 25 C 4.972816 7.937928 8.959613 4.439298 5.994600 26 C 5.247965 2.379053 3.625400 2.349963 2.985550 27 C 6.423164 3.629744 2.350004 2.636645 3.581628 28 C 7.600531 4.087297 1.341355 4.023518 4.594088 29 C 7.836420 3.621490 2.352051 4.934756 5.084927 30 C 6.908816 2.348021 3.611057 4.787691 4.681836 31 C 5.576035 1.357955 4.070969 3.677107 3.674017 32 H 7.901661 6.963036 6.645801 4.664769 3.118336 33 H 6.786317 3.493538 4.684604 4.141946 2.136722 34 H 4.132462 4.777559 5.740698 0.974868 3.120190 35 H 2.848923 2.256499 6.239989 3.357746 4.123700 36 H 2.454828 7.190466 10.613788 6.028238 6.752942 37 H 4.430266 8.650628 11.314313 6.529606 7.126765 38 H 6.783474 10.735768 12.618204 7.931699 8.624086 39 H 7.116255 9.705287 9.731692 5.765547 7.346514 40 H 4.906158 7.326046 7.970622 3.600708 5.523438 41 H 6.566391 4.516082 2.597019 2.234496 3.670409 42 H 8.875733 4.510981 2.592023 5.978580 6.048141 43 H 7.343864 2.557697 4.511990 5.757626 5.426000 44 H 4.149691 2.310351 6.075678 3.361125 2.076645 45 H 3.449108 3.824340 6.738941 2.745953 2.037314 46 H 4.226705 4.648140 5.551289 2.575478 5.108323 47 H 3.521463 4.388570 6.639270 3.918502 5.933085 48 H 4.641977 3.486617 4.936555 3.313427 5.221218 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326975 6.298606 0.000000 9 N 8.963132 10.974483 7.620731 0.000000 10 C 1.321011 1.357889 5.593087 9.656040 0.000000 11 C 2.205724 1.317773 5.567872 11.123941 2.082090 12 C 2.418197 3.591934 3.337671 9.959341 3.454960 13 C 3.272087 4.321676 2.944297 9.953039 4.222929 14 C 4.572492 5.829136 2.471453 10.029034 5.663970 15 C 5.680092 6.807332 3.164416 10.338876 6.673860 16 C 4.635968 6.352348 1.302427 8.882446 5.892642 17 C 5.885139 7.936145 2.304428 7.762343 7.204315 18 C 5.085396 7.221899 1.375641 6.859403 6.375937 19 C 8.026594 10.107850 6.475106 1.162596 8.811050 20 C 5.437207 7.668822 2.454148 5.392641 6.629200 21 C 6.312504 8.577381 3.722811 4.832253 7.467251 22 C 7.026023 9.267902 4.866385 3.509039 8.056440 23 C 6.971797 9.135896 5.077325 2.592675 7.886934 24 C 6.182817 8.281234 4.238309 3.513033 7.089385 25 C 5.365930 7.508522 2.857679 4.836243 6.420350 26 C 4.015849 4.260440 4.406302 11.285815 4.595152 27 C 4.356956 4.244907 5.177545 11.452760 4.643349 28 C 5.440941 4.805853 6.533420 12.766753 5.489581 29 C 6.146265 5.339315 7.199648 13.853656 6.209659 30 C 5.909997 5.347461 6.670614 13.724909 6.173086 31 C 4.915335 4.834078 5.335648 12.505311 5.420487 32 H 2.098684 2.148337 6.197716 9.299672 1.081124 33 H 3.233185 2.146561 6.075392 12.087147 3.142763 34 H 3.102318 4.806878 1.935238 8.104406 4.176500 35 H 5.074359 6.119507 3.319105 10.931132 6.122873 36 H 6.745012 8.830000 3.347060 7.718442 8.053729 37 H 6.668316 8.912156 4.061909 5.638752 7.862884 38 H 7.843286 10.074576 5.828181 3.484072 8.845137 39 H 6.469882 8.421423 4.882180 3.491915 7.237455 40 H 4.998446 7.006843 2.506859 5.654737 6.018211 41 H 4.117834 4.243289 4.925826 10.643909 4.387669 42 H 7.088866 6.053106 8.276866 14.854348 7.027439 43 H 6.715140 6.067668 7.428277 14.636034 6.970003 44 H 3.253483 3.987829 4.073519 10.907035 4.125935 45 H 2.493575 4.192353 2.731744 9.149935 3.735656 46 H 5.545339 6.777759 2.969546 9.597026 6.505712 47 H 6.583906 7.818516 3.478090 10.542575 7.646845 48 H 6.031347 6.808131 4.165806 11.286719 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304512 1.554906 0.000000 14 C 4.747968 2.550053 1.563624 0.000000 15 C 5.799749 3.915489 2.550967 1.532846 0.000000 16 C 5.398727 2.952738 2.506774 1.501489 2.481851 17 C 7.141610 4.730461 4.785795 3.914220 4.695517 18 C 6.566766 4.325518 4.233940 3.664351 4.352309 19 C 10.168149 8.881871 8.869398 8.898379 9.239740 20 C 7.240374 5.290618 5.234931 4.919599 5.472078 21 C 8.214155 6.311599 6.468817 6.131882 6.771921 22 C 9.070754 7.388695 7.531647 7.326849 7.879904 23 C 9.062007 7.593110 7.570548 7.521991 7.913434 24 C 8.184663 6.767027 6.547784 6.575113 6.839264 25 C 7.230944 5.576223 5.297601 5.214795 5.531588 26 C 3.193868 2.500453 1.520115 2.535435 3.005741 27 C 3.505196 3.548999 2.527359 3.634971 3.696366 28 C 4.156239 4.682093 3.803579 4.789688 4.712246 29 C 4.521202 5.038488 4.344062 5.138025 5.153405 30 C 4.278119 4.361750 3.843316 4.427359 4.680960 31 C 3.628865 3.091628 2.556941 3.118302 3.634095 32 H 3.125425 4.440463 5.149240 6.560741 7.512450 33 H 1.080965 2.858893 3.495443 4.821539 5.815200 34 H 4.214386 2.624513 1.921546 2.517781 3.106524 35 H 4.912314 2.756882 2.171564 1.093883 2.160377 36 H 8.065647 5.686041 5.845254 4.953062 5.700524 37 H 8.463647 6.450746 6.754080 6.297735 7.059303 38 H 9.904826 8.243329 8.491578 8.262071 8.867538 39 H 8.432123 7.239366 6.898428 7.053095 7.174353 40 H 6.692704 5.108544 4.589641 4.584193 4.740967 41 H 3.752515 3.784668 2.716768 3.877909 3.845855 42 H 5.346530 6.082804 5.428270 6.192985 6.127210 43 H 4.971377 5.045134 4.692806 5.099410 5.394170 44 H 2.759306 1.091473 2.191803 2.837909 4.246128 45 H 3.315809 1.091662 2.183790 2.738426 4.175334 46 H 5.931423 4.199316 2.760637 2.162448 1.092021 47 H 6.775705 4.719231 3.508388 2.175932 1.093366 48 H 5.771076 4.235977 2.811631 2.171069 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729213 6.613687 5.696828 0.000000 20 C 3.589505 2.535921 1.466912 4.230057 0.000000 21 C 4.716835 3.035193 2.501108 3.718731 1.401990 22 C 5.971347 4.412314 3.772098 2.452291 2.423571 23 C 6.315935 5.208455 4.266767 1.430083 2.799979 24 C 5.529570 4.940511 3.758798 2.454025 2.423171 25 C 4.145793 3.758319 2.480798 3.721033 1.401735 26 C 3.851058 6.218786 5.724700 10.231700 6.719550 27 C 4.874145 7.224936 6.535438 10.465369 7.335695 28 C 6.135544 8.525111 7.894902 11.801494 8.721246 29 C 6.577769 8.975228 8.533341 12.848333 9.512098 30 C 5.862270 8.192172 7.935026 12.667354 9.052100 31 C 4.509424 6.819351 6.573064 11.425787 7.716598 32 H 6.665931 7.782156 6.864769 8.550756 6.898063 33 H 5.689764 7.585128 7.137684 11.103387 7.959950 34 H 2.467148 4.186726 3.162297 7.043094 3.747513 35 H 2.120445 4.265974 4.329848 9.786927 5.693142 36 H 3.493606 1.080797 2.212837 6.609917 2.938619 37 H 4.823098 2.750185 2.726422 4.587034 2.160781 38 H 6.864264 5.083171 4.650567 2.668668 3.409652 39 H 6.173605 5.880666 4.631051 2.672179 3.408916 40 H 3.759018 4.020632 2.676384 4.598844 2.149726 41 H 4.895932 7.126890 6.261133 9.699871 6.873226 42 H 7.646579 10.047235 9.614123 13.865770 10.585780 43 H 6.504002 8.748090 8.633400 13.560289 9.826057 44 H 3.391644 5.112441 4.976444 9.814994 6.079746 45 H 2.538712 3.853190 3.471814 8.057081 4.408175 46 H 2.756635 4.808623 4.181851 8.534950 5.065009 47 H 2.706451 4.536232 4.425370 9.435335 5.600379 48 H 3.435117 5.728708 5.403584 10.204547 6.512119 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426257 1.401216 0.000000 25 C 2.415494 2.790306 2.412757 1.386606 0.000000 26 C 7.977725 9.013778 8.973978 7.876643 6.673354 27 C 8.649392 9.548722 9.308938 8.101313 7.027930 28 C 10.035798 10.934077 10.670794 9.443604 8.396098 29 C 10.790299 11.789633 11.654230 10.481772 9.351266 30 C 10.267181 11.368819 11.396594 10.316560 9.094486 31 C 8.909078 10.036489 10.125017 9.094793 7.838764 32 H 7.637323 8.050300 7.774264 7.037820 6.570270 33 H 8.969175 9.909017 9.949137 9.046372 8.012575 34 H 5.062128 5.946273 5.793343 4.685989 3.506283 35 H 6.794991 8.062294 8.387258 7.527010 6.153213 36 H 2.940860 4.260748 5.276844 5.282686 4.283724 37 H 1.085930 2.137005 3.392373 3.874570 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874259 3.407505 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203455 8.986660 8.614934 7.356399 6.386338 42 H 11.869501 12.856709 12.692649 11.500949 10.393461 43 H 10.994636 12.149112 12.260664 11.226591 9.971190 44 H 7.023149 8.176455 8.499240 7.738046 6.511343 45 H 5.323876 6.427813 6.746706 6.049105 4.863898 46 H 6.429770 7.408205 7.271811 6.102340 4.875139 47 H 6.816343 7.963484 8.094863 7.108434 5.797710 48 H 7.826360 8.919507 8.902276 7.776695 6.499632 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391754 0.000000 31 C 1.396327 2.383402 2.729631 2.396939 1.386205 32 H 5.571809 5.487129 6.306119 7.116226 7.182360 33 H 2.989757 3.377372 3.751527 3.807750 3.456913 34 H 3.193773 3.607918 4.995376 5.875813 5.633248 35 H 2.757399 4.045366 5.007739 5.056975 4.096258 36 H 7.272936 8.300263 9.595783 10.015755 9.188118 37 H 8.272619 9.085482 10.457590 11.096829 10.449002 38 H 9.988001 10.565832 11.951537 12.777779 12.312758 39 H 8.109161 8.148834 9.437189 10.568864 10.545628 40 H 5.865030 6.108157 7.455258 8.457950 8.289931 41 H 2.145091 1.082992 2.151099 3.407640 3.872054 42 H 3.909121 3.405645 2.147494 1.084668 2.166722 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710926 3.937414 4.861368 4.910285 3.989766 45 H 3.451607 4.469098 5.685101 6.099216 5.399131 46 H 3.329085 3.690553 4.798811 5.504720 5.269196 47 H 4.014898 4.757385 5.694865 6.019753 5.451111 48 H 2.667905 3.212603 3.980627 4.301514 3.905588 31 32 33 34 35 31 C 0.000000 32 H 6.463289 0.000000 33 H 3.023071 4.157389 0.000000 34 H 4.431251 4.799202 4.799993 0.000000 35 H 2.815202 7.094630 4.787541 3.516007 0.000000 36 H 7.817531 8.578168 8.520033 5.223925 5.213514 37 H 9.068586 8.101716 9.159198 5.588516 6.807681 38 H 10.966563 8.792773 10.751109 6.967038 8.935998 39 H 9.400889 7.095874 9.311204 4.981590 8.066593 40 H 7.091124 6.243792 7.425351 2.739050 5.604176 41 H 3.370406 5.085724 3.914692 3.164290 4.529154 42 H 3.392303 7.889459 4.569911 6.930130 6.067628 43 H 2.136292 7.998918 4.033294 6.554387 4.565215 44 H 2.766995 5.160432 2.733256 3.624055 2.602083 45 H 4.082608 4.580852 3.813149 2.537056 3.036791 46 H 4.264396 7.233980 6.100506 2.668717 3.062567 47 H 4.444756 8.478929 6.765407 3.927165 2.525940 48 H 3.092324 7.761387 5.618381 3.761688 2.483242 36 37 38 39 40 36 H 0.000000 37 H 2.330161 0.000000 38 H 4.730966 2.467678 0.000000 39 H 6.296695 4.959805 4.299662 0.000000 40 H 4.747270 4.296781 4.960288 2.483225 0.000000 41 H 8.202113 8.751323 10.024759 7.301887 5.424890 42 H 11.084177 12.181404 13.848964 11.546646 9.480945 43 H 9.694810 11.092290 13.061762 11.508255 9.207588 44 H 6.002003 7.021946 8.978009 8.264027 6.083215 45 H 4.754675 5.406606 7.239357 6.639380 4.575141 46 H 5.824367 6.875283 8.441187 6.322144 3.977017 47 H 5.435230 7.019115 8.906698 7.513729 5.112036 48 H 6.733174 8.117073 9.917762 8.033303 5.644213 41 42 43 44 45 41 H 0.000000 42 H 4.292214 0.000000 43 H 4.956566 2.528130 0.000000 44 H 4.423491 5.905081 4.471726 0.000000 45 H 4.544801 7.154029 6.047049 1.775757 0.000000 46 H 3.528891 6.471446 6.104492 4.764007 4.385179 47 H 4.924777 6.946339 6.032747 4.946496 4.832025 48 H 3.566276 5.209167 4.607178 4.432589 4.734075 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343066 0.0740530 0.0660921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2717356969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2173739298 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000006 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000001176 -0.000001113 2 9 -0.000000146 -0.000000580 -0.000000439 3 9 0.000001234 0.000000976 0.000000432 4 8 0.000000375 0.000000343 0.000000079 5 7 -0.000001328 0.000000182 -0.000000085 6 7 -0.000000442 0.000000561 0.000001577 7 7 -0.000001628 0.000000782 0.000000849 8 7 -0.000000328 -0.000000141 -0.000000535 9 7 -0.000000271 0.000000406 0.000000753 10 6 -0.000000887 0.000000746 0.000000517 11 6 0.000000072 0.000001031 0.000000315 12 6 -0.000000622 0.000000467 0.000000318 13 6 0.000000114 -0.000000415 -0.000000083 14 6 0.000000418 0.000000082 -0.000000457 15 6 0.000000753 -0.000000412 -0.000000778 16 6 -0.000000232 -0.000000681 -0.000000377 17 6 0.000000016 -0.000000838 -0.000000798 18 6 -0.000000282 -0.000000885 -0.000000194 19 6 0.000000367 0.000000095 0.000000668 20 6 -0.000000154 -0.000000090 0.000000101 21 6 -0.000000701 -0.000000622 -0.000000538 22 6 -0.000001394 0.000000231 0.000000131 23 6 -0.000000221 0.000000091 0.000000138 24 6 0.000000302 0.000000176 -0.000000486 25 6 0.000000279 0.000000093 0.000000064 26 6 0.000000261 0.000000108 -0.000000411 27 6 0.000000555 0.000000284 0.000000390 28 6 0.000000495 0.000000949 0.000000467 29 6 0.000000717 0.000000365 -0.000000038 30 6 0.000000072 -0.000000012 0.000000172 31 6 0.000000652 -0.000000114 -0.000000343 32 1 -0.000001118 0.000001027 0.000001146 33 1 -0.000000538 0.000000286 0.000001042 34 1 0.000000002 0.000000356 0.000000301 35 1 0.000000379 -0.000000812 -0.000000427 36 1 -0.000000272 -0.000001214 -0.000000971 37 1 -0.000000737 -0.000000820 -0.000000487 38 1 -0.000000757 -0.000000390 -0.000000111 39 1 0.000000286 0.000000651 0.000000535 40 1 0.000000373 0.000000103 0.000000163 41 1 0.000000594 0.000000972 0.000000322 42 1 0.000000966 0.000000494 0.000000421 43 1 0.000000487 -0.000000258 -0.000000169 44 1 -0.000000549 -0.000000614 -0.000000266 45 1 -0.000000475 -0.000000410 -0.000000134 46 1 0.000001102 -0.000000254 -0.000000493 47 1 0.000001214 -0.000000649 -0.000000910 48 1 0.000001132 -0.000000472 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001628 RMS 0.000000613 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 0.000000197 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 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= 5.87D-11 DEPred=-1.45D-11 R=-4.04D+00 Trust test=-4.04D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00237 0.00326 0.00365 0.00381 0.00484 Eigenvalues --- 0.00810 0.00937 0.01017 0.01339 0.01572 Eigenvalues --- 0.01806 0.01914 0.01956 0.02082 0.02094 Eigenvalues --- 0.02122 0.02155 0.02159 0.02175 0.02189 Eigenvalues --- 0.02207 0.02222 0.02247 0.02271 0.02303 Eigenvalues --- 0.02309 0.02343 0.02375 0.02396 0.02399 Eigenvalues --- 0.02515 0.03101 0.03429 0.04121 0.04554 Eigenvalues --- 0.04786 0.05187 0.05299 0.05530 0.05583 Eigenvalues --- 0.05716 0.05800 0.05932 0.07047 0.07322 Eigenvalues --- 0.07673 0.08071 0.08659 0.09170 0.12352 Eigenvalues --- 0.14544 0.15196 0.15385 0.15624 0.15707 Eigenvalues --- 0.15855 0.15929 0.15983 0.15997 0.16011 Eigenvalues --- 0.16023 0.16032 0.16095 0.17125 0.18532 Eigenvalues --- 0.19501 0.19872 0.20832 0.22024 0.22088 Eigenvalues --- 0.22388 0.22589 0.22705 0.23034 0.23568 Eigenvalues --- 0.23667 0.23986 0.24208 0.24758 0.24915 Eigenvalues --- 0.25026 0.25384 0.25781 0.26416 0.27294 Eigenvalues --- 0.28388 0.28573 0.29570 0.29629 0.30320 Eigenvalues --- 0.33021 0.34046 0.36441 0.36891 0.38091 Eigenvalues --- 0.38439 0.39899 0.40800 0.42310 0.42597 Eigenvalues --- 0.43708 0.44278 0.45812 0.46126 0.46596 Eigenvalues --- 0.46894 0.46950 0.47312 0.47552 0.47915 Eigenvalues --- 0.48684 0.49281 0.49508 0.49737 0.50167 Eigenvalues --- 0.50290 0.51322 0.51478 0.51957 0.53623 Eigenvalues --- 0.54089 0.54698 0.56674 0.57873 0.59129 Eigenvalues --- 0.59688 0.61757 0.62265 0.62653 0.63526 Eigenvalues --- 0.64980 0.65580 0.66621 0.67830 0.73772 Eigenvalues --- 0.77889 0.80735 1.39657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.30822159D-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= 2.36922934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70246 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24384 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00839 D4 -3.10463 -0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18930 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92879 -0.00000 0.00000 -0.00000 -0.00000 -0.92879 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01234 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04807 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00001 0.00001 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00001 0.00001 0.10633 D14 -1.58725 0.00000 0.00000 0.00001 0.00001 -1.58724 D15 2.55582 0.00000 0.00000 0.00001 0.00001 2.55583 D16 0.50356 -0.00000 0.00000 0.00001 0.00001 0.50357 D17 1.42500 0.00000 0.00000 0.00001 0.00001 1.42501 D18 -0.71511 0.00000 0.00000 0.00001 0.00001 -0.71510 D19 -2.76738 0.00000 0.00000 0.00001 0.00001 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13422 -0.00000 0.00000 -0.00001 -0.00001 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 0.00001 0.00001 0.88131 D31 3.00776 0.00000 0.00000 0.00001 0.00001 3.00776 D32 -1.16145 -0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 0.00000 0.00000 0.00001 0.00001 3.01113 D34 -1.14560 0.00000 0.00000 0.00001 0.00001 -1.14559 D35 0.96838 -0.00000 0.00000 0.00001 0.00001 0.96838 D36 -1.17290 0.00000 0.00000 0.00001 0.00001 -1.17290 D37 0.95356 0.00000 0.00000 0.00001 0.00001 0.95356 D38 3.06753 -0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00001 -0.00001 2.33915 D64 -0.80061 -0.00000 0.00000 -0.00001 -0.00001 -0.80061 D65 -1.81223 0.00000 0.00000 -0.00001 -0.00001 -1.81224 D66 1.33119 0.00000 0.00000 -0.00000 -0.00000 1.33119 D67 0.27659 -0.00000 0.00000 -0.00001 -0.00001 0.27658 D68 -2.86317 -0.00000 0.00000 -0.00000 -0.00000 -2.86318 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 -0.00002 -0.00002 2.84877 D74 -0.29226 -0.00000 0.00000 -0.00002 -0.00002 -0.29228 D75 -0.30745 0.00000 0.00000 -0.00001 -0.00001 -0.30747 D76 2.83469 -0.00000 0.00000 -0.00002 -0.00002 2.83467 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13793 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12743 -0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.754706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998049 7.959878 6.679554 2 9 0 -2.064870 10.775456 2.823049 3 9 0 2.419956 9.554926 0.018264 4 8 0 1.044858 8.400305 4.454237 5 7 0 1.092554 11.115120 5.123304 6 7 0 2.056454 10.808958 6.015565 7 7 0 2.800382 12.353846 4.535350 8 7 0 -0.522650 7.364119 6.467370 9 7 0 3.819489 4.317014 11.938808 10 6 0 3.054230 11.580033 5.621921 11 6 0 1.557290 12.026507 4.245358 12 6 0 -0.153850 10.397630 5.125033 13 6 0 -0.095299 9.165687 4.178130 14 6 0 -1.388804 8.304635 4.352356 15 6 0 -1.360935 7.081310 3.429145 16 6 0 -1.512520 7.859439 5.780978 17 6 0 -2.201503 7.289075 8.044140 18 6 0 -0.883911 7.042024 7.755055 19 6 0 3.024885 4.784656 11.230609 20 6 0 0.118506 6.472684 8.662163 21 6 0 -0.083083 6.450265 10.049403 22 6 0 0.864729 5.895781 10.894657 23 6 0 2.044313 5.357260 10.361275 24 6 0 2.261024 5.385428 8.977204 25 6 0 1.304633 5.938947 8.139583 26 6 0 0.032414 9.655124 2.744641 27 6 0 1.175282 9.360382 2.002064 28 6 0 1.310890 9.852734 0.711458 29 6 0 0.338011 10.644862 0.116706 30 6 0 -0.807303 10.946596 0.847590 31 6 0 -0.939700 10.451101 2.135425 32 1 0 4.000593 11.588802 6.144557 33 1 0 0.960592 12.413031 3.431089 34 1 0 0.909680 8.007574 5.336198 35 1 0 -2.252714 8.928872 4.106253 36 1 0 -2.738878 7.090538 8.960619 37 1 0 -0.979755 6.890281 10.475560 38 1 0 0.707552 5.883452 11.968453 39 1 0 3.177419 4.970970 8.569301 40 1 0 1.464446 5.958236 7.066822 41 1 0 1.957823 8.757780 2.446328 42 1 0 0.481257 11.014236 -0.893020 43 1 0 -1.600146 11.560971 0.433738 44 1 0 -0.963104 11.069052 4.832436 45 1 0 -0.321219 10.070217 6.152901 46 1 0 -0.468317 6.485586 3.631277 47 1 0 -2.245112 6.457307 3.585025 48 1 0 -1.336900 7.394324 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865278 0.000000 3 F 8.733369 5.428644 0.000000 4 O 4.635850 4.239401 4.785593 0.000000 5 N 5.395415 3.921208 5.500694 2.796453 0.000000 6 N 5.840046 5.213310 6.137780 3.043465 1.348692 7 N 7.584613 5.393882 5.327545 4.326538 2.190161 8 N 2.554907 5.224628 7.419537 2.753809 4.299467 9 N 9.349280 12.626727 13.095563 8.966083 10.005075 10 C 7.131212 5.889500 5.992022 3.938494 2.076760 11 C 6.573727 4.087558 4.972045 3.668182 1.348107 12 C 4.055692 3.015606 5.780459 2.424082 1.438165 13 C 4.017095 2.882154 4.876730 1.400715 2.470757 14 C 2.850329 2.983421 5.903747 2.437671 3.827575 15 C 3.743953 3.809146 5.661097 2.928890 5.016115 16 C 1.739058 4.190178 7.179688 2.931375 4.221185 17 C 1.716554 6.279596 9.534498 4.965994 5.832729 18 C 2.543372 6.297449 8.779985 4.057151 5.236663 19 C 8.189620 11.510099 12.199922 7.931750 9.005991 20 C 3.981884 7.574710 9.461177 4.720221 5.918151 21 C 4.704449 8.651876 10.794808 6.031649 6.885452 22 C 6.078540 9.876469 11.580328 6.912605 7.784724 23 C 6.764178 10.152197 11.168678 6.719534 7.841884 24 C 6.290059 9.254155 9.882944 5.570079 7.003374 25 C 4.972818 7.937942 8.959636 4.439318 5.994638 26 C 5.247962 2.379053 3.625400 2.349964 2.985553 27 C 6.423162 3.629744 2.350005 2.636648 3.581632 28 C 7.600528 4.087296 1.341356 4.023521 4.594091 29 C 7.836415 3.621489 2.352051 4.934758 5.084929 30 C 6.908809 2.348020 3.611057 4.787692 4.681836 31 C 5.576029 1.357955 4.070969 3.677107 3.674017 32 H 7.901664 6.963031 6.645790 4.664769 3.118336 33 H 6.786304 3.493535 4.684643 4.141968 2.136721 34 H 4.132460 4.777556 5.740702 0.974868 3.120194 35 H 2.848921 2.256495 6.239987 3.357746 4.123700 36 H 2.454828 7.190458 10.613788 6.028236 6.752935 37 H 4.430261 8.650607 11.314301 6.529591 7.126737 38 H 6.783471 10.735756 12.618203 7.931694 8.624074 39 H 7.116257 9.705311 9.731733 5.765579 7.346573 40 H 4.906161 7.326070 7.970656 3.600744 5.523498 41 H 6.566392 4.516082 2.597018 2.234500 3.670414 42 H 8.875728 4.510981 2.592022 5.978582 6.048142 43 H 7.343855 2.557696 4.511990 5.757627 5.425998 44 H 4.149675 2.310352 6.075683 3.361124 2.076646 45 H 3.449103 3.824343 6.738941 2.745948 2.037314 46 H 4.226709 4.648140 5.551292 2.575483 5.108332 47 H 3.521469 4.388566 6.639269 3.918504 5.933089 48 H 4.641980 3.486617 4.936553 3.313429 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.326988 6.298621 0.000000 9 N 8.963170 10.974536 7.620738 0.000000 10 C 1.321011 1.357890 5.593102 9.656092 0.000000 11 C 2.205725 1.317772 5.567885 11.123982 2.082089 12 C 2.418198 3.591934 3.337675 9.959360 3.454960 13 C 3.272086 4.321681 2.944299 9.953056 4.222929 14 C 4.572494 5.829140 2.471453 10.029042 5.663972 15 C 5.680094 6.807340 3.164413 10.338882 6.673863 16 C 4.635975 6.352354 1.302427 8.882452 5.892649 17 C 5.885142 7.936143 2.304427 7.762340 7.204318 18 C 5.085407 7.221909 1.375641 6.859405 6.375950 19 C 8.026628 10.107895 6.475113 1.162596 8.811095 20 C 5.437223 7.668840 2.454150 5.392642 6.629220 21 C 6.312501 8.577379 3.722809 4.832254 7.467252 22 C 7.026027 9.267910 4.866386 3.509040 8.056449 23 C 6.971825 9.135933 5.077330 2.592676 7.886971 24 C 6.182865 8.281294 4.238317 3.513035 7.089444 25 C 5.365975 7.508575 2.857687 4.836246 6.420402 26 C 4.015845 4.260444 4.406303 11.285834 4.595148 27 C 4.356952 4.244916 5.177547 11.452784 4.643346 28 C 5.440936 4.805861 6.533422 12.766779 5.489576 29 C 6.146260 5.339317 7.199649 13.853680 6.209653 30 C 5.909993 5.347458 6.670614 13.724929 6.173080 31 C 4.915332 4.834076 5.335647 12.505327 5.420481 32 H 2.098683 2.148337 6.197732 9.299733 1.081124 33 H 3.233185 2.146560 6.075403 12.087186 3.142762 34 H 3.102319 4.806890 1.935240 8.104423 4.176505 35 H 5.074360 6.119506 3.319104 10.931139 6.122872 36 H 6.745013 8.829996 3.347059 7.718434 8.053730 37 H 6.668294 8.912131 4.061903 5.638753 7.862863 38 H 7.843278 10.074570 5.828181 3.484072 8.845134 39 H 6.469948 8.421507 4.882190 3.491918 7.237536 40 H 4.998512 7.006919 2.506871 5.654740 6.018285 41 H 4.117828 4.243302 4.925831 10.643936 4.387666 42 H 7.088860 6.053106 8.276867 14.854372 7.027430 43 H 6.715136 6.067662 7.428275 14.636051 6.969995 44 H 3.253486 3.987829 4.073517 10.907049 4.125937 45 H 2.493577 4.192353 2.731745 9.149946 3.735658 46 H 5.545344 6.777774 2.969544 9.597033 6.505720 47 H 6.583909 7.818523 3.478087 10.542577 7.646849 48 H 6.031348 6.808139 4.165804 11.286726 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550969 1.532847 0.000000 16 C 5.398732 2.952738 2.506775 1.501488 2.481851 17 C 7.141605 4.730454 4.785792 3.914220 4.695520 18 C 6.566772 4.325517 4.233940 3.664351 4.352309 19 C 10.168184 8.881886 8.869411 8.898386 9.239745 20 C 7.240387 5.290621 5.234934 4.919600 5.472079 21 C 8.214148 6.311586 6.468811 6.131879 6.771923 22 C 9.070756 7.388688 7.531645 7.326848 7.879907 23 C 9.062035 7.593121 7.570558 7.521996 7.913437 24 C 8.184713 6.767053 6.547803 6.575123 6.839266 25 C 7.230989 5.576248 5.297620 5.214804 5.531589 26 C 3.193878 2.500455 1.520115 2.535434 3.005742 27 C 3.505214 3.549001 2.527359 3.634970 3.696366 28 C 4.156255 4.682095 3.803579 4.789686 4.712246 29 C 4.521212 5.038491 4.344063 5.138023 5.153404 30 C 4.278123 4.361752 3.843316 4.427356 4.680958 31 C 3.628868 3.091630 2.556940 3.118299 3.634094 32 H 3.125424 4.440463 5.149238 6.560742 7.512451 33 H 1.080964 2.858892 3.495457 4.821546 5.815216 34 H 4.214398 2.624511 1.921544 2.517781 3.106527 35 H 4.912313 2.756882 2.171564 1.093883 2.160377 36 H 8.065639 5.686032 5.845251 4.953062 5.700528 37 H 8.463617 6.450718 6.754063 6.297726 7.059303 38 H 9.904815 8.243314 8.491571 8.262068 8.867541 39 H 8.432194 7.239404 6.898457 7.053108 7.174356 40 H 6.692772 5.108586 4.589673 4.584207 4.740967 41 H 3.752534 3.784670 2.716769 3.877910 3.845859 42 H 5.346539 6.082806 5.428270 6.192982 6.127209 43 H 4.971376 5.045135 4.692805 5.099407 5.394168 44 H 2.759305 1.091473 2.191803 2.837904 4.246126 45 H 3.315808 1.091662 2.183789 2.738426 4.175334 46 H 5.931441 4.199320 2.760641 2.162450 1.092021 47 H 6.775713 4.719232 3.508390 2.175933 1.093366 48 H 5.771087 4.235980 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035191 2.501107 3.718733 1.401990 22 C 5.971346 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940509 3.758800 2.454027 2.423172 25 C 4.145800 3.758317 2.480799 3.721034 1.401735 26 C 3.851058 6.218783 5.724700 10.231715 6.719553 27 C 4.874146 7.224935 6.535439 10.465388 7.335700 28 C 6.135544 8.525109 7.894904 11.801515 8.721252 29 C 6.577767 8.975225 8.533341 12.848352 9.512102 30 C 5.862268 8.192166 7.935025 12.667370 9.052102 31 C 4.509422 6.819345 6.573063 11.425800 7.716599 32 H 6.665939 7.782163 6.864785 8.550809 6.898086 33 H 5.689768 7.585118 7.137688 11.103420 7.959960 34 H 2.467149 4.186723 3.162297 7.043108 3.747517 35 H 2.120444 4.265972 4.329847 9.786932 5.693142 36 H 3.493606 1.080797 2.212836 6.609910 2.938616 37 H 4.823091 2.750183 2.726419 4.587036 2.160781 38 H 6.864262 5.083169 4.650566 2.668670 3.409652 39 H 6.173615 5.880664 4.631054 2.672180 3.408917 40 H 3.759029 4.020631 2.676386 4.598846 2.149727 41 H 4.895935 7.126892 6.261138 9.699893 6.873234 42 H 7.646577 10.047232 9.614123 13.865789 10.585783 43 H 6.503998 8.748083 8.633398 13.560302 9.826057 44 H 3.391637 5.112426 4.976437 9.815005 6.079744 45 H 2.538712 3.853181 3.471811 8.057089 4.408174 46 H 2.756637 4.808627 4.181851 8.534956 5.065011 47 H 2.706451 4.536237 4.425371 9.435337 5.600380 48 H 3.435117 5.728710 5.403584 10.204553 6.512119 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977719 9.013777 8.973989 7.876664 6.673373 27 C 8.649389 9.548724 9.308953 8.101338 7.027951 28 C 10.035795 10.934079 10.670809 9.443630 8.396119 29 C 10.790293 11.789633 11.654244 10.481796 9.351286 30 C 10.267173 11.368816 11.396604 10.316581 9.094503 31 C 8.909070 10.036486 10.125026 9.094812 7.838780 32 H 7.637329 8.050315 7.774307 7.037885 6.570326 33 H 8.969165 9.909015 9.949163 9.046420 8.012618 34 H 5.062123 5.946273 5.793354 4.686011 3.506305 35 H 6.794985 8.062291 8.387262 7.527018 6.153221 36 H 2.940858 4.260743 5.276837 5.282679 4.283718 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203455 8.986665 8.614952 7.356427 6.386363 42 H 11.869496 12.856709 12.692662 11.500973 10.393480 43 H 10.994626 12.149108 12.260673 11.226610 9.971206 44 H 7.023131 8.176444 8.499246 7.738067 6.511362 45 H 5.323860 6.427802 6.746711 6.049125 4.863917 46 H 6.429774 7.408210 7.271815 6.102342 4.875140 47 H 6.816348 7.963488 8.094864 7.108430 5.797705 48 H 7.826360 8.919509 8.902280 7.776699 6.499634 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571803 5.487120 6.306109 7.116215 7.182350 33 H 2.989779 3.377406 3.751563 3.807777 3.456928 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757397 4.045364 5.007737 5.056972 4.096255 36 H 7.272932 8.300261 9.595781 10.015751 9.188112 37 H 8.272602 9.085468 10.457575 11.096812 10.448982 38 H 9.987994 10.565828 11.951534 12.777773 12.312749 39 H 8.109193 8.148870 9.437227 10.568900 10.545659 40 H 5.865061 6.108191 7.455290 8.457981 8.289959 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710930 3.937418 4.861372 4.910290 3.989770 45 H 3.451607 4.469097 5.685102 6.099217 5.399133 46 H 3.329088 3.690557 4.798814 5.504721 5.269197 47 H 4.014898 4.757385 5.694864 6.019750 5.451107 48 H 2.667907 3.212603 3.980626 4.301513 3.905588 31 32 33 34 35 31 C 0.000000 32 H 6.463281 0.000000 33 H 3.023082 4.157388 0.000000 34 H 4.431250 4.799206 4.800009 0.000000 35 H 2.815200 7.094629 4.787541 3.516006 0.000000 36 H 7.817525 8.578173 8.520018 5.223922 5.213512 37 H 9.068566 8.101700 9.159164 5.588501 6.807669 38 H 10.966553 8.792775 10.751093 6.967033 8.935992 39 H 9.400918 7.095963 9.311273 4.981621 8.066606 40 H 7.091152 6.243868 7.425416 2.739089 5.604189 41 H 3.370405 5.085715 3.914727 3.164295 4.529155 42 H 3.392303 7.889446 4.569936 6.930132 6.067625 43 H 2.136291 7.998907 4.033299 6.554386 4.565211 44 H 2.766999 5.160435 2.733251 3.624051 2.602078 45 H 4.082610 4.580854 3.813145 2.537048 3.036793 46 H 4.264398 7.233986 6.100530 2.668723 3.062568 47 H 4.444754 8.478932 6.765419 3.927168 2.525940 48 H 3.092324 7.761385 5.618400 3.761690 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330164 0.000000 38 H 4.730962 2.467679 0.000000 39 H 6.296687 4.959805 4.299663 0.000000 40 H 4.747264 4.296780 4.960289 2.483226 0.000000 41 H 8.202114 8.751313 10.024759 7.301927 5.424927 42 H 11.084173 12.181387 13.848958 11.546682 9.480975 43 H 9.694802 11.092269 13.061751 11.508285 9.207615 44 H 6.001987 7.021912 8.977988 8.264060 6.083250 45 H 4.754666 5.406574 7.239338 6.639410 4.575176 46 H 5.824371 6.875286 8.441192 6.322146 3.977014 47 H 5.435236 7.019121 8.906705 7.513723 5.112026 48 H 6.733177 8.117071 9.917763 8.033308 5.644216 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423494 5.905086 4.471728 0.000000 45 H 4.544799 7.154030 6.047051 1.775758 0.000000 46 H 3.528899 6.471448 6.104493 4.764007 4.385180 47 H 4.924781 6.946336 6.032742 4.946491 4.832025 48 H 3.566279 5.209166 4.607178 4.432589 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772247 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343069 0.0740527 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704023024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2160406049 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000009 0.000004 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001039 -0.000000766 2 9 -0.000000089 -0.000000498 -0.000000384 3 9 0.000000993 0.000001086 0.000000653 4 8 0.000000350 0.000000370 0.000000117 5 7 -0.000000871 0.000000122 0.000000485 6 7 -0.000000814 0.000000554 0.000000395 7 7 -0.000000726 0.000000739 0.000001102 8 7 0.000000182 -0.000000332 -0.000000261 9 7 -0.000000420 0.000000620 0.000000464 10 6 -0.000000870 0.000000931 0.000000979 11 6 -0.000000946 0.000000403 0.000000591 12 6 -0.000000376 -0.000000117 -0.000000020 13 6 0.000000144 0.000000009 -0.000000060 14 6 0.000000302 -0.000000493 -0.000000498 15 6 0.000000973 -0.000000345 -0.000000528 16 6 0.000000186 -0.000000758 -0.000000501 17 6 -0.000000307 -0.000001088 -0.000000765 18 6 -0.000000124 -0.000000453 -0.000000447 19 6 -0.000000243 0.000000320 0.000000437 20 6 -0.000000254 -0.000000322 -0.000000206 21 6 -0.000000481 -0.000000485 -0.000000252 22 6 -0.000000529 -0.000000310 -0.000000129 23 6 -0.000000301 0.000000152 0.000000259 24 6 0.000000109 0.000000320 0.000000321 25 6 0.000000056 0.000000107 -0.000000031 26 6 0.000000306 0.000000128 0.000000146 27 6 0.000000688 0.000000544 0.000000218 28 6 0.000000815 0.000000710 0.000000255 29 6 0.000000711 0.000000408 0.000000212 30 6 0.000000485 0.000000013 -0.000000164 31 6 0.000000229 -0.000000106 -0.000000223 32 1 -0.000001145 0.000001075 0.000001161 33 1 -0.000000755 0.000000375 0.000000359 34 1 0.000000213 0.000000126 0.000000161 35 1 0.000000170 -0.000000671 -0.000000636 36 1 -0.000000450 -0.000001229 -0.000000904 37 1 -0.000000767 -0.000000817 -0.000000470 38 1 -0.000000832 -0.000000412 -0.000000132 39 1 0.000000351 0.000000622 0.000000404 40 1 0.000000402 0.000000245 0.000000048 41 1 0.000000712 0.000000702 0.000000453 42 1 0.000000829 0.000000550 0.000000252 43 1 0.000000322 -0.000000195 -0.000000246 44 1 -0.000000671 -0.000000344 -0.000000149 45 1 -0.000000678 -0.000000255 -0.000000008 46 1 0.000001098 -0.000000084 -0.000000344 47 1 0.000001093 -0.000000633 -0.000000804 48 1 0.000001122 -0.000000243 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000559 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 0.000000045 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 34 38 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 57 58 59 DE= -6.18D-11 DEPred=-2.75D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00222 0.00346 0.00370 0.00476 0.00554 Eigenvalues --- 0.00823 0.00967 0.01070 0.01351 0.01592 Eigenvalues --- 0.01815 0.01916 0.01954 0.02091 0.02104 Eigenvalues --- 0.02122 0.02157 0.02161 0.02179 0.02190 Eigenvalues --- 0.02207 0.02235 0.02251 0.02296 0.02313 Eigenvalues --- 0.02327 0.02357 0.02384 0.02402 0.02409 Eigenvalues --- 0.02519 0.03138 0.03483 0.04473 0.04718 Eigenvalues --- 0.04834 0.05271 0.05324 0.05508 0.05591 Eigenvalues --- 0.05677 0.05718 0.05898 0.07031 0.07290 Eigenvalues --- 0.07672 0.08095 0.08844 0.09189 0.12428 Eigenvalues --- 0.14768 0.15340 0.15440 0.15618 0.15689 Eigenvalues --- 0.15866 0.15943 0.15992 0.15999 0.16010 Eigenvalues --- 0.16022 0.16040 0.16098 0.17162 0.18438 Eigenvalues --- 0.19385 0.19874 0.20737 0.22041 0.22116 Eigenvalues --- 0.22418 0.22657 0.22755 0.23051 0.23718 Eigenvalues --- 0.23761 0.24105 0.24300 0.24811 0.24966 Eigenvalues --- 0.25042 0.25441 0.25791 0.26497 0.27494 Eigenvalues --- 0.28222 0.29437 0.29507 0.30378 0.30684 Eigenvalues --- 0.33145 0.34075 0.36494 0.37079 0.38175 Eigenvalues --- 0.38687 0.40107 0.41072 0.42385 0.43063 Eigenvalues --- 0.43591 0.44316 0.45881 0.45953 0.46561 Eigenvalues --- 0.46928 0.47062 0.47240 0.47435 0.47788 Eigenvalues --- 0.48726 0.49085 0.49651 0.49804 0.50264 Eigenvalues --- 0.50388 0.51322 0.51452 0.52030 0.53520 Eigenvalues --- 0.54037 0.54689 0.57188 0.58037 0.59391 Eigenvalues --- 0.60252 0.61736 0.62632 0.63509 0.64036 Eigenvalues --- 0.64989 0.65625 0.66636 0.67920 0.73952 Eigenvalues --- 0.77846 0.80152 1.40440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.94190458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22159430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 -0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00839 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92879 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 -0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10633 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 -0.00000 0.00000 -0.00000 -0.00000 -1.58724 D15 2.55583 0.00000 0.00000 0.00000 0.00000 2.55583 D16 0.50357 0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 -0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 0.00000 0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 -0.00000 0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 -0.00000 -0.00000 0.88130 D31 3.00776 0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16144 0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00000 -0.00000 -1.14560 D35 0.96838 0.00000 0.00000 -0.00000 -0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33915 0.00000 0.00000 0.00001 0.00001 2.33916 D64 -0.80061 0.00000 0.00000 0.00001 0.00001 -0.80060 D65 -1.81224 0.00000 0.00000 0.00001 0.00001 -1.81223 D66 1.33119 0.00000 0.00000 0.00001 0.00001 1.33120 D67 0.27658 0.00000 0.00000 0.00001 0.00001 0.27659 D68 -2.86318 0.00000 0.00000 0.00001 0.00001 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 -0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84877 0.00000 0.00000 0.00001 0.00001 2.84878 D74 -0.29228 0.00000 0.00000 0.00001 0.00001 -0.29227 D75 -0.30747 0.00000 0.00000 0.00001 0.00001 -0.30746 D76 2.83467 0.00000 0.00000 0.00001 0.00001 2.83468 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.760203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998054 7.959870 6.679552 2 9 0 -2.064869 10.775461 2.823049 3 9 0 2.419954 9.554921 0.018263 4 8 0 1.044854 8.400302 4.454235 5 7 0 1.092559 11.115115 5.123304 6 7 0 2.056457 10.808949 6.015566 7 7 0 2.800392 12.353835 4.535352 8 7 0 -0.522652 7.364122 6.467371 9 7 0 3.819496 4.317030 11.938808 10 6 0 3.054236 11.580020 5.621924 11 6 0 1.557299 12.026500 4.245359 12 6 0 -0.153848 10.397630 5.125032 13 6 0 -0.095301 9.165687 4.178130 14 6 0 -1.388807 8.304638 4.352357 15 6 0 -1.360943 7.081314 3.429144 16 6 0 -1.512522 7.859440 5.780979 17 6 0 -2.201508 7.289066 8.044138 18 6 0 -0.883913 7.042022 7.755055 19 6 0 3.024891 4.784668 11.230610 20 6 0 0.118505 6.472685 8.662163 21 6 0 -0.083091 6.450252 10.049402 22 6 0 0.864723 5.895772 10.894656 23 6 0 2.044316 5.357268 10.361275 24 6 0 2.261034 5.385450 8.977205 25 6 0 1.304640 5.938965 8.139585 26 6 0 0.032413 9.655123 2.744641 27 6 0 1.175279 9.360379 2.002063 28 6 0 1.310888 9.852732 0.711457 29 6 0 0.338011 10.644862 0.116706 30 6 0 -0.807302 10.946598 0.847591 31 6 0 -0.939700 10.451103 2.135425 32 1 0 4.000599 11.588786 6.144561 33 1 0 0.960603 12.413026 3.431089 34 1 0 0.909678 8.007573 5.336198 35 1 0 -2.252717 8.928877 4.106256 36 1 0 -2.738883 7.090524 8.960615 37 1 0 -0.979769 6.890255 10.475558 38 1 0 0.707542 5.883432 11.968451 39 1 0 3.177435 4.971005 8.569303 40 1 0 1.464459 5.958264 7.066824 41 1 0 1.957819 8.757775 2.446327 42 1 0 0.481258 11.014236 -0.893020 43 1 0 -1.600144 11.560975 0.433738 44 1 0 -0.963099 11.069055 4.832435 45 1 0 -0.321219 10.070218 6.152900 46 1 0 -0.468327 6.485588 3.631274 47 1 0 -2.245122 6.457312 3.585026 48 1 0 -1.336910 7.394329 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865285 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635852 4.239402 4.785592 0.000000 5 N 5.395423 3.921211 5.500693 2.796452 0.000000 6 N 5.840052 5.213312 6.137781 3.043465 1.348691 7 N 7.584622 5.393886 5.327545 4.326536 2.190161 8 N 2.554907 5.224629 7.419536 2.753808 4.299462 9 N 9.349280 12.626724 13.095557 8.966079 10.005061 10 C 7.131218 5.889503 5.992024 3.938492 2.076760 11 C 6.573736 4.087562 4.972043 3.668179 1.348107 12 C 4.055701 3.015607 5.780458 2.424082 1.438165 13 C 4.017099 2.882155 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903748 2.437671 3.827574 15 C 3.743948 3.809145 5.661097 2.928891 5.016115 16 C 1.739058 4.190181 7.179688 2.931374 4.221186 17 C 1.716554 6.279601 9.534499 4.965996 5.832735 18 C 2.543372 6.297452 8.779985 4.057151 5.236663 19 C 8.189621 11.510097 12.199917 7.931746 9.005978 20 C 3.981884 7.574711 9.461176 4.720221 5.918147 21 C 4.704449 8.651881 10.794811 6.031653 6.885458 22 C 6.078540 9.876473 11.580330 6.912607 7.784726 23 C 6.764179 10.152195 11.168674 6.719531 7.841874 24 C 6.290060 9.254150 9.882934 5.570070 7.003353 25 C 4.972819 7.937937 8.959628 4.439310 5.994619 26 C 5.247965 2.379054 3.625400 2.349963 2.985553 27 C 6.423164 3.629744 2.350005 2.636647 3.581632 28 C 7.600530 4.087296 1.341356 4.023520 4.594092 29 C 7.836419 3.621489 2.352051 4.934758 5.084930 30 C 6.908814 2.348020 3.611057 4.787692 4.681837 31 C 5.576034 1.357955 4.070969 3.677108 3.674018 32 H 7.901669 6.963034 6.645793 4.664767 3.118336 33 H 6.786315 3.493539 4.684639 4.141966 2.136721 34 H 4.132462 4.777557 5.740701 0.974868 3.120191 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454828 7.190464 10.613789 6.028238 6.752943 37 H 4.430261 8.650617 11.314309 6.529600 7.126754 38 H 6.783471 10.735762 12.618208 7.931699 8.624081 39 H 7.116258 9.705302 9.731718 5.765566 7.346544 40 H 4.906162 7.326061 7.970642 3.600728 5.523468 41 H 6.566393 4.516082 2.597018 2.234499 3.670414 42 H 8.875732 4.510981 2.592022 5.978581 6.048142 43 H 7.343861 2.557696 4.511990 5.757627 5.425999 44 H 4.149689 2.310352 6.075680 3.361124 2.076646 45 H 3.449112 3.824342 6.738941 2.745950 2.037314 46 H 4.226704 4.648138 5.551290 2.575483 5.108331 47 H 3.521460 4.388566 6.639270 3.918504 5.933089 48 H 4.641976 3.486614 4.936555 3.313430 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326981 6.298615 0.000000 9 N 8.963153 10.974515 7.620738 0.000000 10 C 1.321010 1.357889 5.593095 9.656070 0.000000 11 C 2.205725 1.317772 5.567881 11.123966 2.082089 12 C 2.418198 3.591934 3.337673 9.959352 3.454960 13 C 3.272086 4.321681 2.944298 9.953052 4.222929 14 C 4.572493 5.829140 2.471453 10.029042 5.663971 15 C 5.680094 6.807340 3.164417 10.338888 6.673863 16 C 4.635973 6.352354 1.302427 8.882452 5.892648 17 C 5.885146 7.936149 2.304427 7.762341 7.204322 18 C 5.085404 7.221907 1.375641 6.859405 6.375947 19 C 8.026612 10.107876 6.475113 1.162596 8.811074 20 C 5.437216 7.668834 2.454150 5.392642 6.629212 21 C 6.312506 8.577383 3.722810 4.832254 7.467255 22 C 7.026027 9.267909 4.866386 3.509040 8.056448 23 C 6.971812 9.135917 5.077330 2.592676 7.886954 24 C 6.182839 8.281265 4.238315 3.513035 7.089414 25 C 5.365951 7.508550 2.857686 4.836246 6.420375 26 C 4.015847 4.260446 4.406303 11.285830 4.595150 27 C 4.356953 4.244917 5.177547 11.452780 4.643348 28 C 5.440938 4.805862 6.533421 12.766774 5.489578 29 C 6.146262 5.339320 7.199649 13.853674 6.209655 30 C 5.909995 5.347462 6.670614 13.724924 6.173083 31 C 4.915334 4.834079 5.335647 12.505323 5.420484 32 H 2.098683 2.148337 6.197724 9.299706 1.081124 33 H 3.233185 2.146560 6.075400 12.087171 3.142762 34 H 3.102314 4.806885 1.935239 8.104419 4.176500 35 H 5.074359 6.119507 3.319103 10.931138 6.122872 36 H 6.745019 8.830004 3.347059 7.718435 8.053736 37 H 6.668310 8.912148 4.061905 5.638752 7.862879 38 H 7.843285 10.074576 5.828181 3.484071 8.845140 39 H 6.469911 8.421466 4.882189 3.491918 7.237493 40 H 4.998475 7.006882 2.506869 5.654739 6.018246 41 H 4.117829 4.243301 4.925829 10.643931 4.387666 42 H 7.088862 6.053109 8.276867 14.854367 7.027433 43 H 6.715138 6.067666 7.428276 14.636047 6.969999 44 H 3.253486 3.987829 4.073517 10.907044 4.125937 45 H 2.493578 4.192353 2.731743 9.149941 3.735658 46 H 5.545344 6.777772 2.969549 9.597041 6.505719 47 H 6.583908 7.818523 3.478091 10.542584 7.646848 48 H 6.031348 6.808139 4.165807 11.286732 6.877434 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550969 1.532847 0.000000 16 C 5.398733 2.952740 2.506776 1.501489 2.481851 17 C 7.141612 4.730461 4.785795 3.914220 4.695517 18 C 6.566772 4.325520 4.233941 3.664351 4.352310 19 C 10.168170 8.881880 8.869408 8.898386 9.239750 20 C 7.240383 5.290620 5.234933 4.919600 5.472082 21 C 8.214154 6.311594 6.468815 6.131881 6.771924 22 C 9.070757 7.388692 7.531648 7.326849 7.879909 23 C 9.062023 7.593116 7.570555 7.521996 7.913442 24 C 8.184690 6.767041 6.547796 6.575122 6.839273 25 C 7.230969 5.576236 5.297612 5.214803 5.531595 26 C 3.193879 2.500455 1.520115 2.535434 3.005741 27 C 3.505213 3.549001 2.527359 3.634971 3.696366 28 C 4.156254 4.682095 3.803579 4.789687 4.712246 29 C 4.521213 5.038490 4.344063 5.138024 5.153403 30 C 4.278125 4.361751 3.843316 4.427357 4.680957 31 C 3.628870 3.091630 2.556941 3.118300 3.634093 32 H 3.125424 4.440463 5.149238 6.560741 7.512451 33 H 1.080964 2.858892 3.495456 4.821547 5.815216 34 H 4.214394 2.624510 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171564 1.093883 2.160378 36 H 8.065648 5.686041 5.845254 4.953062 5.700524 37 H 8.463634 6.450733 6.754072 6.297729 7.059302 38 H 9.904822 8.243322 8.491575 8.262070 8.867542 39 H 8.432161 7.239385 6.898446 7.053106 7.174364 40 H 6.692740 5.108566 4.589659 4.584205 4.740976 41 H 3.752532 3.784669 2.716769 3.877910 3.845859 42 H 5.346540 6.082805 5.428270 6.192984 6.127209 43 H 4.971379 5.045134 4.692805 5.099408 5.394167 44 H 2.759305 1.091473 2.191803 2.837905 4.246126 45 H 3.315808 1.091662 2.183789 2.738425 4.175334 46 H 5.931439 4.199320 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508390 2.175933 1.093366 48 H 5.771087 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718732 1.401990 22 C 5.971347 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529576 4.940510 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721034 1.401735 26 C 3.851059 6.218786 5.724701 10.231712 6.719553 27 C 4.874146 7.224936 6.535439 10.465384 7.335699 28 C 6.135545 8.525111 7.894904 11.801510 8.721251 29 C 6.577768 8.975227 8.533342 12.848348 9.512101 30 C 5.862269 8.192170 7.935026 12.667366 9.052102 31 C 4.509424 6.819349 6.573065 11.425797 7.716600 32 H 6.665937 7.782166 6.864780 8.550784 6.898077 33 H 5.689770 7.585126 7.137689 11.103407 7.959957 34 H 2.467150 4.186725 3.162297 7.043105 3.747516 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823093 2.750182 2.726420 4.587035 2.160781 38 H 6.864262 5.083169 4.650566 2.668669 3.409652 39 H 6.173613 5.880665 4.631054 2.672180 3.408917 40 H 3.759027 4.020633 2.676386 4.598846 2.149727 41 H 4.895935 7.126892 6.261137 9.699889 6.873232 42 H 7.646578 10.047235 9.614124 13.865785 10.585783 43 H 6.504000 8.748087 8.633400 13.560299 9.826058 44 H 3.391642 5.112437 4.976442 9.815000 6.079745 45 H 2.538714 3.853190 3.471814 8.057085 4.408174 46 H 2.756637 4.808624 4.181853 8.534963 5.065015 47 H 2.706451 4.536232 4.425372 9.435344 5.600383 48 H 3.435117 5.728708 5.403585 10.204558 6.512122 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977723 9.013779 8.973986 7.876657 6.673366 27 C 8.649393 9.548726 9.308950 8.101329 7.027943 28 C 10.035799 10.934081 10.670806 9.443621 8.396112 29 C 10.790298 11.789635 11.654240 10.481788 9.351279 30 C 10.267178 11.368819 11.396602 10.316574 9.094497 31 C 8.909075 10.036489 10.125024 9.094806 7.838774 32 H 7.637331 8.050312 7.774287 7.037850 6.570296 33 H 8.969171 9.909017 9.949152 9.046400 8.012600 34 H 5.062127 5.946275 5.793351 4.686003 3.506296 35 H 6.794986 8.062291 8.387261 7.527016 6.153219 36 H 2.940857 4.260743 5.276838 5.282681 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203458 8.986667 8.614948 7.356418 6.386354 42 H 11.869500 12.856712 12.692659 11.500965 10.393473 43 H 10.994631 12.149111 12.260671 11.226604 9.971200 44 H 7.023140 8.176449 8.499243 7.738057 6.511352 45 H 5.323869 6.427807 6.746708 6.049114 4.863906 46 H 6.429776 7.408213 7.271822 6.102351 4.875149 47 H 6.816347 7.963489 8.094871 7.108441 5.797715 48 H 7.826362 8.919511 8.902285 7.776705 6.499640 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571805 5.487123 6.306112 7.116219 7.182354 33 H 2.989779 3.377403 3.751560 3.807776 3.456929 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757399 4.045366 5.007739 5.056974 4.096257 36 H 7.272935 8.300263 9.595783 10.015754 9.188116 37 H 8.272611 9.085476 10.457584 11.096821 10.448992 38 H 9.987999 10.565833 11.951538 12.777778 12.312755 39 H 8.109181 8.148857 9.437213 10.568887 10.545648 40 H 5.865049 6.108177 7.455277 8.457968 8.289949 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861370 4.910288 3.989768 45 H 3.451607 4.469097 5.685102 6.099217 5.399132 46 H 3.329086 3.690555 4.798812 5.504719 5.269195 47 H 4.014898 4.757385 5.694864 6.019750 5.451107 48 H 2.667906 3.212604 3.980627 4.301513 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463284 0.000000 33 H 3.023084 4.157388 0.000000 34 H 4.431251 4.799201 4.800005 0.000000 35 H 2.815201 7.094629 4.787543 3.516006 0.000000 36 H 7.817530 8.578178 8.520029 5.223924 5.213512 37 H 9.068576 8.101716 9.159181 5.588509 6.807672 38 H 10.966559 8.792780 10.751101 6.967037 8.935993 39 H 9.400907 7.095914 9.311244 4.981609 8.066603 40 H 7.091141 6.243825 7.425389 2.739072 5.604186 41 H 3.370405 5.085716 3.914723 3.164294 4.529156 42 H 3.392303 7.889450 4.569935 6.930132 6.067627 43 H 2.136291 7.998911 4.033302 6.554386 4.565214 44 H 2.766997 5.160435 2.733250 3.624051 2.602078 45 H 4.082609 4.580855 3.813145 2.537048 3.036790 46 H 4.264395 7.233985 6.100528 2.668726 3.062568 47 H 4.444753 8.478931 6.765419 3.927171 2.525940 48 H 3.092322 7.761386 5.618399 3.761694 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330160 0.000000 38 H 4.730961 2.467678 0.000000 39 H 6.296690 4.959805 4.299662 0.000000 40 H 4.747267 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751321 10.024763 7.301912 5.424911 42 H 11.084176 12.181396 13.848963 11.546669 9.480963 43 H 9.694807 11.092279 13.061757 11.508274 9.207605 44 H 6.001999 7.021930 8.977998 8.264044 6.083233 45 H 4.754675 5.406591 7.239347 6.639394 4.575158 46 H 5.824367 6.875286 8.441195 6.322157 3.977026 47 H 5.435230 7.019117 8.906704 7.513737 5.112041 48 H 6.733173 8.117072 9.917765 8.033316 5.644223 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423492 5.905083 4.471727 0.000000 45 H 4.544800 7.154029 6.047050 1.775758 0.000000 46 H 3.528897 6.471445 6.104490 4.764007 4.385181 47 H 4.924781 6.946337 6.032742 4.946492 4.832025 48 H 3.566280 5.209166 4.607175 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704800615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161183674 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000000 -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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000001086 -0.000000869 2 9 -0.000000045 -0.000000545 -0.000000400 3 9 0.000001059 0.000001069 0.000000603 4 8 0.000000302 0.000000405 0.000000162 5 7 -0.000000787 0.000000185 0.000000421 6 7 -0.000000866 0.000000485 0.000000496 7 7 -0.000000841 0.000000809 0.000000991 8 7 0.000000109 -0.000000362 -0.000000225 9 7 -0.000000344 0.000000563 0.000000532 10 6 -0.000000938 0.000000890 0.000000957 11 6 -0.000000852 0.000000410 0.000000597 12 6 -0.000000421 -0.000000082 0.000000032 13 6 0.000000149 -0.000000061 -0.000000086 14 6 0.000000334 -0.000000435 -0.000000497 15 6 0.000000935 -0.000000332 -0.000000542 16 6 0.000000139 -0.000000665 -0.000000496 17 6 -0.000000247 -0.000001019 -0.000000716 18 6 -0.000000095 -0.000000521 -0.000000495 19 6 -0.000000105 0.000000244 0.000000566 20 6 -0.000000195 -0.000000322 -0.000000213 21 6 -0.000000555 -0.000000449 -0.000000359 22 6 -0.000000704 -0.000000207 -0.000000010 23 6 -0.000000313 0.000000162 0.000000150 24 6 0.000000099 0.000000322 0.000000069 25 6 0.000000004 0.000000129 0.000000001 26 6 0.000000335 0.000000161 0.000000057 27 6 0.000000629 0.000000523 0.000000277 28 6 0.000000770 0.000000713 0.000000332 29 6 0.000000698 0.000000419 0.000000168 30 6 0.000000427 0.000000004 -0.000000105 31 6 0.000000283 -0.000000126 -0.000000184 32 1 -0.000001125 0.000001079 0.000001159 33 1 -0.000000708 0.000000366 0.000000447 34 1 0.000000174 0.000000156 0.000000125 35 1 0.000000200 -0.000000691 -0.000000630 36 1 -0.000000435 -0.000001228 -0.000000901 37 1 -0.000000745 -0.000000803 -0.000000460 38 1 -0.000000811 -0.000000403 -0.000000068 39 1 0.000000361 0.000000590 0.000000429 40 1 0.000000391 0.000000215 0.000000086 41 1 0.000000693 0.000000746 0.000000430 42 1 0.000000837 0.000000546 0.000000250 43 1 0.000000333 -0.000000197 -0.000000240 44 1 -0.000000647 -0.000000371 -0.000000135 45 1 -0.000000657 -0.000000272 -0.000000031 46 1 0.000001098 -0.000000108 -0.000000361 47 1 0.000001123 -0.000000634 -0.000000814 48 1 0.000001126 -0.000000270 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000556 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 0.000000035 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 38 39 40 41 42 43 44 45 46 47 48 49 51 52 54 55 57 58 60 DE= 1.14D-11 DEPred=-2.76D-12 R=-4.12D+00 Trust test=-4.12D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00015 0.00241 0.00341 0.00365 0.00544 Eigenvalues --- 0.00613 0.00864 0.01035 0.01345 0.01495 Eigenvalues --- 0.01679 0.01856 0.01946 0.01991 0.02072 Eigenvalues --- 0.02119 0.02148 0.02160 0.02170 0.02186 Eigenvalues --- 0.02209 0.02234 0.02257 0.02264 0.02288 Eigenvalues --- 0.02327 0.02332 0.02357 0.02368 0.02421 Eigenvalues --- 0.02511 0.02940 0.03424 0.04475 0.04634 Eigenvalues --- 0.04742 0.04911 0.05177 0.05391 0.05572 Eigenvalues --- 0.05588 0.05698 0.05769 0.06933 0.07329 Eigenvalues --- 0.07710 0.08200 0.08757 0.09078 0.11463 Eigenvalues --- 0.12648 0.14971 0.15270 0.15534 0.15660 Eigenvalues --- 0.15802 0.15946 0.15982 0.15994 0.16008 Eigenvalues --- 0.16025 0.16035 0.16076 0.16470 0.17243 Eigenvalues --- 0.19460 0.19636 0.20327 0.21521 0.22065 Eigenvalues --- 0.22313 0.22621 0.22791 0.23231 0.23507 Eigenvalues --- 0.23770 0.24014 0.24237 0.24818 0.24960 Eigenvalues --- 0.25027 0.25461 0.25733 0.26354 0.27468 Eigenvalues --- 0.28076 0.28684 0.29488 0.29877 0.31374 Eigenvalues --- 0.32643 0.34202 0.36093 0.36930 0.37742 Eigenvalues --- 0.38560 0.40616 0.41092 0.42319 0.42884 Eigenvalues --- 0.43115 0.44147 0.45888 0.46111 0.46811 Eigenvalues --- 0.46867 0.47069 0.47307 0.47547 0.48551 Eigenvalues --- 0.48871 0.49027 0.49628 0.49798 0.50290 Eigenvalues --- 0.50501 0.51309 0.51547 0.51680 0.53068 Eigenvalues --- 0.54617 0.55158 0.57915 0.58747 0.59816 Eigenvalues --- 0.61516 0.61771 0.62650 0.63463 0.64689 Eigenvalues --- 0.64948 0.65770 0.66945 0.68523 0.73974 Eigenvalues --- 0.77802 0.79203 1.40092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.04776134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60547 0.39453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28634 0.00000 -0.00000 0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 -0.00000 0.00000 0.00000 2.56616 R4 2.53480 0.00000 0.00000 -0.00000 0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 -0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R20 2.06294 0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 -0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 -0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 -0.00000 0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 -0.00000 0.00000 0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 -0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 -0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 -0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 -0.00000 0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 -0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 -0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 0.00000 -0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 0.00000 -0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 -0.00000 0.00000 1.93621 A28 1.91501 -0.00000 -0.00000 0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 -0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 -0.00000 0.00000 -0.00000 1.89999 A37 1.89182 0.00000 -0.00000 0.00000 -0.00000 1.89182 A38 1.89416 0.00000 -0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 -0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 -0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 -0.00000 0.00000 2.12201 A78 2.08173 0.00000 -0.00000 0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 -0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 0.00000 3.14468 A85 3.14223 -0.00000 -0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 -0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 0.00000 0.00000 0.00000 0.00000 -0.92879 D7 -3.03232 -0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 0.00000 -0.00000 0.00000 0.00000 0.01233 D9 3.04806 0.00000 -0.00000 0.00000 -0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55583 0.00000 -0.00000 0.00000 0.00000 2.55583 D16 0.50357 -0.00000 -0.00000 0.00000 0.00000 0.50357 D17 1.42501 0.00000 0.00000 0.00000 0.00000 1.42501 D18 -0.71510 0.00000 -0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 -0.00000 -0.00000 0.00000 -0.00000 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 0.00000 3.12778 D22 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 -0.00000 0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 -0.00000 0.00000 -0.00000 -0.00714 D27 3.13277 -0.00000 -0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 0.00000 -0.00000 0.00000 0.00000 0.01400 D29 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 0.00000 0.00000 0.88130 D31 3.00776 0.00000 0.00000 0.00000 0.00000 3.00776 D32 -1.16144 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14560 0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 -0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 -0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 -0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 0.00000 -0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 -0.00000 -0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 -0.00000 -0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 -0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 -0.00000 -0.00000 -0.00000 -0.00000 2.33915 D64 -0.80060 -0.00000 -0.00000 0.00000 -0.00000 -0.80061 D65 -1.81223 -0.00000 -0.00000 -0.00000 -0.00000 -1.81223 D66 1.33120 0.00000 -0.00000 0.00000 -0.00000 1.33119 D67 0.27659 -0.00000 -0.00000 -0.00000 -0.00000 0.27658 D68 -2.86317 0.00000 -0.00000 0.00000 -0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D71 3.09600 -0.00000 -0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 -0.00000 0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 -0.00000 -0.00000 -0.00000 2.84877 D74 -0.29227 -0.00000 -0.00000 -0.00000 -0.00000 -0.29228 D75 -0.30746 -0.00000 -0.00000 -0.00000 -0.00001 -0.30746 D76 2.83468 -0.00000 -0.00000 -0.00000 -0.00001 2.83467 D77 3.12862 -0.00000 -0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 -0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 -0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 -0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 -0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 -0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 -0.00000 0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 -0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D118 3.14154 0.00000 -0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 -0.00000 0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.932947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998052 7.959873 6.679553 2 9 0 -2.064869 10.775459 2.823050 3 9 0 2.419955 9.554924 0.018264 4 8 0 1.044856 8.400304 4.454237 5 7 0 1.092557 11.115118 5.123304 6 7 0 2.056456 10.808953 6.015565 7 7 0 2.800387 12.353840 4.535350 8 7 0 -0.522651 7.364120 6.467370 9 7 0 3.819493 4.317023 11.938808 10 6 0 3.054234 11.580026 5.621921 11 6 0 1.557294 12.026503 4.245359 12 6 0 -0.153849 10.397630 5.125033 13 6 0 -0.095300 9.165687 4.178130 14 6 0 -1.388806 8.304637 4.352356 15 6 0 -1.360939 7.081313 3.429144 16 6 0 -1.512521 7.859439 5.780978 17 6 0 -2.201506 7.289069 8.044139 18 6 0 -0.883912 7.042023 7.755054 19 6 0 3.024888 4.784663 11.230610 20 6 0 0.118505 6.472685 8.662163 21 6 0 -0.083087 6.450259 10.049402 22 6 0 0.864726 5.895778 10.894657 23 6 0 2.044315 5.357265 10.361275 24 6 0 2.261029 5.385440 8.977205 25 6 0 1.304637 5.938956 8.139584 26 6 0 0.032414 9.655124 2.744641 27 6 0 1.175281 9.360381 2.002064 28 6 0 1.310889 9.852733 0.711458 29 6 0 0.338012 10.644862 0.116706 30 6 0 -0.807302 10.946597 0.847591 31 6 0 -0.939699 10.451102 2.135426 32 1 0 4.000597 11.588793 6.144557 33 1 0 0.960596 12.413028 3.431089 34 1 0 0.909679 8.007573 5.336198 35 1 0 -2.252716 8.928875 4.106255 36 1 0 -2.738881 7.090528 8.960617 37 1 0 -0.979762 6.890269 10.475559 38 1 0 0.707547 5.883443 11.968452 39 1 0 3.177427 4.970988 8.569302 40 1 0 1.464452 5.958250 7.066823 41 1 0 1.957821 8.757777 2.446328 42 1 0 0.481258 11.014236 -0.893020 43 1 0 -1.600145 11.560973 0.433739 44 1 0 -0.963102 11.069053 4.832436 45 1 0 -0.321219 10.070217 6.152901 46 1 0 -0.468323 6.485587 3.631275 47 1 0 -2.245118 6.457310 3.585024 48 1 0 -1.336905 7.394328 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865282 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635851 4.239402 4.785592 0.000000 5 N 5.395420 3.921209 5.500693 2.796451 0.000000 6 N 5.840051 5.213310 6.137779 3.043464 1.348691 7 N 7.584619 5.393883 5.327544 4.326536 2.190161 8 N 2.554907 5.224628 7.419536 2.753809 4.299464 9 N 9.349280 12.626724 13.095559 8.966081 10.005067 10 C 7.131217 5.889501 5.992021 3.938492 2.076761 11 C 6.573732 4.087559 4.972044 3.668180 1.348107 12 C 4.055698 3.015607 5.780459 2.424082 1.438165 13 C 4.017098 2.882154 4.876730 1.400715 2.470756 14 C 2.850330 2.983422 5.903747 2.437672 3.827574 15 C 3.743950 3.809145 5.661097 2.928891 5.016114 16 C 1.739058 4.190180 7.179688 2.931375 4.221186 17 C 1.716554 6.279599 9.534499 4.965995 5.832733 18 C 2.543372 6.297450 8.779985 4.057151 5.236663 19 C 8.189621 11.510097 12.199919 7.931747 9.005984 20 C 3.981884 7.574710 9.461176 4.720221 5.918148 21 C 4.704449 8.651878 10.794808 6.031650 6.885454 22 C 6.078540 9.876470 11.580328 6.912605 7.784724 23 C 6.764178 10.152195 11.168676 6.719532 7.841878 24 C 6.290059 9.254152 9.882938 5.570074 7.003362 25 C 4.972818 7.937938 8.959631 4.439313 5.994628 26 C 5.247964 2.379054 3.625400 2.349963 2.985552 27 C 6.423164 3.629744 2.350005 2.636647 3.581632 28 C 7.600529 4.087296 1.341356 4.023520 4.594091 29 C 7.836417 3.621489 2.352051 4.934758 5.084929 30 C 6.908812 2.348020 3.611057 4.787692 4.681836 31 C 5.576032 1.357955 4.070969 3.677107 3.674017 32 H 7.901669 6.963031 6.645789 4.664767 3.118337 33 H 6.786310 3.493535 4.684641 4.141967 2.136721 34 H 4.132462 4.777557 5.740701 0.974868 3.120193 35 H 2.848922 2.256496 6.239988 3.357746 4.123699 36 H 2.454828 7.190461 10.613788 6.028237 6.752940 37 H 4.430261 8.650611 11.314304 6.529595 7.126744 38 H 6.783471 10.735758 12.618205 7.931695 8.624076 39 H 7.116257 9.705306 9.731725 5.765572 7.346558 40 H 4.906161 7.326065 7.970648 3.600736 5.523482 41 H 6.566393 4.516082 2.597019 2.234499 3.670413 42 H 8.875730 4.510981 2.592022 5.978581 6.048142 43 H 7.343859 2.557696 4.511990 5.757626 5.425998 44 H 4.149682 2.310352 6.075682 3.361124 2.076646 45 H 3.449109 3.824343 6.738941 2.745948 2.037314 46 H 4.226706 4.648139 5.551290 2.575484 5.108332 47 H 3.521464 4.388565 6.639269 3.918505 5.933089 48 H 4.641978 3.486614 4.936553 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326984 6.298618 0.000000 9 N 8.963161 10.974525 7.620738 0.000000 10 C 1.321010 1.357889 5.593099 9.656081 0.000000 11 C 2.205725 1.317773 5.567883 11.123974 2.082089 12 C 2.418198 3.591934 3.337674 9.959355 3.454960 13 C 3.272085 4.321681 2.944298 9.953053 4.222928 14 C 4.572493 5.829140 2.471453 10.029042 5.663971 15 C 5.680094 6.807339 3.164415 10.338886 6.673863 16 C 4.635975 6.352355 1.302427 8.882452 5.892650 17 C 5.885146 7.936148 2.304427 7.762341 7.204322 18 C 5.085406 7.221908 1.375641 6.859405 6.375949 19 C 8.026619 10.107885 6.475113 1.162596 8.811084 20 C 5.437219 7.668837 2.454150 5.392642 6.629216 21 C 6.312503 8.577381 3.722810 4.832254 7.467253 22 C 7.026026 9.267909 4.866386 3.509041 8.056449 23 C 6.971818 9.135925 5.077330 2.592676 7.886962 24 C 6.182852 8.281279 4.238316 3.513036 7.089429 25 C 5.365963 7.508562 2.857686 4.836246 6.420388 26 C 4.015845 4.260444 4.406303 11.285831 4.595148 27 C 4.356951 4.244915 5.177547 11.452781 4.643345 28 C 5.440935 4.805860 6.533421 12.766776 5.489575 29 C 6.146260 5.339317 7.199648 13.853676 6.209652 30 C 5.909993 5.347459 6.670614 13.724926 6.173080 31 C 4.915332 4.834076 5.335647 12.505325 5.420482 32 H 2.098683 2.148337 6.197729 9.299719 1.081124 33 H 3.233185 2.146561 6.075401 12.087178 3.142762 34 H 3.102316 4.806888 1.935239 8.104420 4.176502 35 H 5.074359 6.119506 3.319103 10.931139 6.122872 36 H 6.745018 8.830001 3.347059 7.718434 8.053736 37 H 6.668302 8.912139 4.061904 5.638753 7.862871 38 H 7.843281 10.074573 5.828181 3.484072 8.845137 39 H 6.469929 8.421486 4.882189 3.491918 7.237514 40 H 4.998493 7.006900 2.506870 5.654740 6.018265 41 H 4.117827 4.243300 4.925830 10.643932 4.387664 42 H 7.088860 6.053106 8.276866 14.854369 7.027430 43 H 6.715136 6.067663 7.428275 14.636048 6.969996 44 H 3.253487 3.987829 4.073516 10.907045 4.125938 45 H 2.493578 4.192353 2.731744 9.149942 3.735658 46 H 5.545344 6.777773 2.969547 9.597038 6.505719 47 H 6.583909 7.818523 3.478090 10.542582 7.646848 48 H 6.031347 6.808137 4.165806 11.286730 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915491 2.550969 1.532847 0.000000 16 C 5.398733 2.952740 2.506776 1.501489 2.481851 17 C 7.141610 4.730458 4.785794 3.914220 4.695518 18 C 6.566772 4.325518 4.233940 3.664351 4.352310 19 C 10.168176 8.881882 8.869409 8.898386 9.239748 20 C 7.240384 5.290620 5.234933 4.919600 5.472081 21 C 8.214150 6.311589 6.468812 6.131880 6.771924 22 C 9.070756 7.388689 7.531646 7.326848 7.879909 23 C 9.062029 7.593117 7.570555 7.521996 7.913440 24 C 8.184701 6.767046 6.547799 6.575122 6.839270 25 C 7.230979 5.576241 5.297615 5.214803 5.531593 26 C 3.193877 2.500455 1.520115 2.535434 3.005741 27 C 3.505212 3.549001 2.527360 3.634971 3.696366 28 C 4.156254 4.682095 3.803579 4.789686 4.712245 29 C 4.521211 5.038490 4.344063 5.138023 5.153403 30 C 4.278123 4.361752 3.843316 4.427356 4.680957 31 C 3.628868 3.091630 2.556940 3.118300 3.634093 32 H 3.125424 4.440463 5.149237 6.560741 7.512451 33 H 1.080964 2.858892 3.495456 4.821546 5.815215 34 H 4.214396 2.624510 1.921544 2.517782 3.106529 35 H 4.912313 2.756881 2.171564 1.093883 2.160377 36 H 8.065644 5.686037 5.845253 4.953062 5.700526 37 H 8.463625 6.450724 6.754066 6.297727 7.059303 38 H 9.904818 8.243316 8.491572 8.262069 8.867542 39 H 8.432177 7.239394 6.898451 7.053107 7.174361 40 H 6.692756 5.108575 4.589665 4.584206 4.740972 41 H 3.752532 3.784669 2.716769 3.877910 3.845859 42 H 5.346538 6.082805 5.428270 6.192983 6.127208 43 H 4.971376 5.045135 4.692805 5.099407 5.394166 44 H 2.759305 1.091473 2.191802 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931439 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508390 2.175933 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971346 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529576 4.940510 3.758799 2.454027 2.423172 25 C 4.145799 3.758317 2.480799 3.721035 1.401735 26 C 3.851058 6.218785 5.724700 10.231713 6.719552 27 C 4.874147 7.224936 6.535439 10.465386 7.335699 28 C 6.135545 8.525110 7.894903 11.801512 8.721250 29 C 6.577768 8.975226 8.533341 12.848349 9.512101 30 C 5.862269 8.192168 7.935025 12.667367 9.052102 31 C 4.509423 6.819348 6.573063 11.425798 7.716599 32 H 6.665939 7.782167 6.864783 8.550797 6.898082 33 H 5.689769 7.585122 7.137688 11.103413 7.959958 34 H 2.467150 4.186725 3.162297 7.043106 3.747516 35 H 2.120444 4.265972 4.329847 9.786932 5.693141 36 H 3.493606 1.080797 2.212836 6.609911 2.938616 37 H 4.823091 2.750183 2.726419 4.587036 2.160781 38 H 6.864262 5.083169 4.650566 2.668670 3.409652 39 H 6.173614 5.880664 4.631054 2.672180 3.408917 40 H 3.759028 4.020631 2.676386 4.598846 2.149727 41 H 4.895935 7.126892 6.261137 9.699890 6.873233 42 H 7.646578 10.047233 9.614123 13.865786 10.585782 43 H 6.503999 8.748085 8.633398 13.560300 9.826057 44 H 3.391640 5.112432 4.976439 9.815001 6.079743 45 H 2.538714 3.853186 3.471812 8.057086 4.408173 46 H 2.756637 4.808625 4.181853 8.534960 5.065014 47 H 2.706451 4.536235 4.425372 9.435342 5.600382 48 H 3.435117 5.728709 5.403585 10.204556 6.512121 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977720 9.013777 8.973987 7.876660 6.673369 27 C 8.649390 9.548724 9.308951 8.101333 7.027946 28 C 10.035796 10.934080 10.670807 9.443624 8.396115 29 C 10.790295 11.789633 11.654241 10.481791 9.351282 30 C 10.267174 11.368816 11.396602 10.316576 9.094499 31 C 8.909071 10.036487 10.125024 9.094808 7.838777 32 H 7.637330 8.050314 7.774297 7.037868 6.570311 33 H 8.969167 9.909016 9.949157 9.046409 8.012609 34 H 5.062124 5.946273 5.793352 4.686006 3.506300 35 H 6.794985 8.062290 8.387261 7.527017 6.153220 36 H 2.940857 4.260742 5.276837 5.282680 4.283719 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203455 8.986665 8.614949 7.356422 6.386358 42 H 11.869497 12.856709 12.692660 11.500968 10.393476 43 H 10.994628 12.149108 12.260671 11.226606 9.971202 44 H 7.023134 8.176445 8.499243 7.738061 6.511356 45 H 5.323863 6.427803 6.746708 6.049118 4.863911 46 H 6.429775 7.408212 7.271819 6.102348 4.875145 47 H 6.816349 7.963490 8.094869 7.108437 5.797712 48 H 7.826362 8.919511 8.902283 7.776703 6.499638 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571802 5.487119 6.306108 7.116215 7.182350 33 H 2.989778 3.377404 3.751561 3.807776 3.456928 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272934 8.300262 9.595782 10.015753 9.188115 37 H 8.272606 9.085471 10.457578 11.096816 10.448986 38 H 9.987995 10.565830 11.951535 12.777775 12.312751 39 H 8.109186 8.148863 9.437219 10.568892 10.545652 40 H 5.865054 6.108183 7.455283 8.457974 8.289953 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937417 4.861371 4.910289 3.989769 45 H 3.451607 4.469097 5.685102 6.099217 5.399133 46 H 3.329087 3.690556 4.798812 5.504719 5.269195 47 H 4.014898 4.757385 5.694863 6.019748 5.451105 48 H 2.667906 3.212603 3.980625 4.301512 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463281 0.000000 33 H 3.023082 4.157388 0.000000 34 H 4.431250 4.799203 4.800007 0.000000 35 H 2.815201 7.094629 4.787541 3.516006 0.000000 36 H 7.817528 8.578178 8.520024 5.223923 5.213512 37 H 9.068570 8.101708 9.159171 5.588505 6.807670 38 H 10.966555 8.792778 10.751096 6.967034 8.935992 39 H 9.400912 7.095938 9.311258 4.981615 8.066604 40 H 7.091146 6.243847 7.425402 2.739080 5.604187 41 H 3.370405 5.085713 3.914725 3.164294 4.529155 42 H 3.392303 7.889445 4.569935 6.930131 6.067626 43 H 2.136291 7.998908 4.033300 6.554386 4.565212 44 H 2.766998 5.160435 2.733250 3.624051 2.602077 45 H 4.082610 4.580855 3.813145 2.537048 3.036792 46 H 4.264396 7.233985 6.100528 2.668725 3.062568 47 H 4.444753 8.478931 6.765418 3.927170 2.525939 48 H 3.092322 7.761384 5.618398 3.761692 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330162 0.000000 38 H 4.730961 2.467679 0.000000 39 H 6.296688 4.959805 4.299663 0.000000 40 H 4.747265 4.296780 4.960289 2.483226 0.000000 41 H 8.202114 8.751316 10.024760 7.301919 5.424918 42 H 11.084174 12.181390 13.848960 11.546675 9.480968 43 H 9.694805 11.092273 13.061753 11.508279 9.207609 44 H 6.001993 7.021919 8.977992 8.264051 6.083240 45 H 4.754672 5.406581 7.239341 6.639401 4.575166 46 H 5.824369 6.875286 8.441194 6.322152 3.977021 47 H 5.435233 7.019120 8.906706 7.513732 5.112034 48 H 6.733175 8.117072 9.917765 8.033313 5.644220 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905085 4.471728 0.000000 45 H 4.544799 7.154030 6.047051 1.775758 0.000000 46 H 3.528898 6.471445 6.104490 4.764007 4.385181 47 H 4.924781 6.946335 6.032741 4.946491 4.832026 48 H 3.566279 5.209164 4.607175 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705239019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161621971 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 -0.000001129 -0.000000880 2 9 -0.000000037 -0.000000520 -0.000000424 3 9 0.000001066 0.000001078 0.000000610 4 8 0.000000279 0.000000312 0.000000056 5 7 -0.000000712 0.000000285 0.000000388 6 7 -0.000000839 0.000000445 0.000000656 7 7 -0.000000973 0.000000821 0.000000930 8 7 0.000000092 -0.000000309 -0.000000292 9 7 -0.000000341 0.000000566 0.000000546 10 6 -0.000001013 0.000000838 0.000000894 11 6 -0.000000746 0.000000502 0.000000579 12 6 -0.000000483 -0.000000106 0.000000053 13 6 0.000000117 -0.000000074 -0.000000061 14 6 0.000000364 -0.000000463 -0.000000464 15 6 0.000000947 -0.000000338 -0.000000563 16 6 0.000000209 -0.000000579 -0.000000518 17 6 -0.000000269 -0.000000971 -0.000000745 18 6 -0.000000123 -0.000000603 -0.000000426 19 6 -0.000000302 0.000000358 0.000000375 20 6 -0.000000183 -0.000000329 -0.000000242 21 6 -0.000000513 -0.000000497 -0.000000272 22 6 -0.000000573 -0.000000271 -0.000000070 23 6 -0.000000257 0.000000141 0.000000188 24 6 0.000000088 0.000000313 0.000000236 25 6 0.000000102 0.000000104 0.000000036 26 6 0.000000322 0.000000130 0.000000038 27 6 0.000000630 0.000000533 0.000000284 28 6 0.000000769 0.000000678 0.000000343 29 6 0.000000695 0.000000432 0.000000174 30 6 0.000000409 0.000000030 -0.000000090 31 6 0.000000255 -0.000000125 -0.000000201 32 1 -0.000001123 0.000001071 0.000001174 33 1 -0.000000686 0.000000352 0.000000468 34 1 0.000000170 0.000000150 0.000000191 35 1 0.000000223 -0.000000684 -0.000000624 36 1 -0.000000452 -0.000001226 -0.000000881 37 1 -0.000000770 -0.000000812 -0.000000453 38 1 -0.000000832 -0.000000412 -0.000000108 39 1 0.000000320 0.000000631 0.000000431 40 1 0.000000393 0.000000224 0.000000079 41 1 0.000000698 0.000000728 0.000000430 42 1 0.000000836 0.000000552 0.000000231 43 1 0.000000338 -0.000000200 -0.000000242 44 1 -0.000000619 -0.000000339 -0.000000127 45 1 -0.000000661 -0.000000258 -0.000000031 46 1 0.000001107 -0.000000106 -0.000000357 47 1 0.000001108 -0.000000651 -0.000000814 48 1 0.000001125 -0.000000273 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000015 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 38 40 41 42 44 45 46 47 48 49 51 52 54 55 57 58 61 DE= -4.55D-12 DEPred=-1.93D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00027 0.00302 0.00336 0.00434 0.00457 Eigenvalues --- 0.00620 0.00873 0.01018 0.01353 0.01598 Eigenvalues --- 0.01779 0.01854 0.01927 0.01961 0.02090 Eigenvalues --- 0.02108 0.02151 0.02161 0.02168 0.02183 Eigenvalues --- 0.02208 0.02228 0.02238 0.02256 0.02309 Eigenvalues --- 0.02322 0.02359 0.02371 0.02383 0.02410 Eigenvalues --- 0.02518 0.02857 0.03342 0.03964 0.04523 Eigenvalues --- 0.04735 0.05231 0.05302 0.05483 0.05581 Eigenvalues --- 0.05585 0.05708 0.05815 0.07178 0.07437 Eigenvalues --- 0.07641 0.08205 0.08605 0.09119 0.12299 Eigenvalues --- 0.12675 0.14664 0.15214 0.15455 0.15645 Eigenvalues --- 0.15822 0.15935 0.15962 0.15989 0.16008 Eigenvalues --- 0.16017 0.16026 0.16051 0.16835 0.17253 Eigenvalues --- 0.18834 0.19597 0.20305 0.21790 0.22061 Eigenvalues --- 0.22238 0.22569 0.22714 0.23019 0.23552 Eigenvalues --- 0.23779 0.24094 0.24281 0.24665 0.24896 Eigenvalues --- 0.25029 0.25124 0.25489 0.25777 0.26881 Eigenvalues --- 0.27417 0.29242 0.29477 0.29861 0.31029 Eigenvalues --- 0.32246 0.33876 0.35430 0.36397 0.37934 Eigenvalues --- 0.38271 0.39801 0.40776 0.41762 0.42289 Eigenvalues --- 0.42964 0.43990 0.45411 0.45949 0.46212 Eigenvalues --- 0.46854 0.46982 0.47297 0.47517 0.48240 Eigenvalues --- 0.48704 0.49075 0.49587 0.49728 0.49909 Eigenvalues --- 0.50345 0.51362 0.51680 0.51694 0.52618 Eigenvalues --- 0.53683 0.54791 0.56690 0.58186 0.59377 Eigenvalues --- 0.60491 0.61773 0.62473 0.62716 0.63666 Eigenvalues --- 0.64950 0.65742 0.67053 0.68090 0.74024 Eigenvalues --- 0.77096 0.78057 1.38686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.09719795D-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= 2.65927705D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 -0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 -0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 -0.00000 0.00000 0.00000 0.00000 3.14469 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92879 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55583 0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50357 0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 0.00000 0.00000 -0.00000 -0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 -0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D28 0.01400 -0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 0.00000 0.00000 -0.00000 -0.00000 0.88130 D31 3.00776 -0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16144 0.00000 0.00000 -0.00000 -0.00000 -1.16145 D33 3.01113 0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00000 -0.00000 -1.14560 D35 0.96838 -0.00000 0.00000 -0.00000 -0.00000 0.96838 D36 -1.17290 0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33915 0.00000 0.00000 0.00001 0.00001 2.33916 D64 -0.80061 0.00000 0.00000 0.00001 0.00001 -0.80060 D65 -1.81223 0.00000 0.00000 0.00001 0.00001 -1.81222 D66 1.33119 0.00000 0.00000 0.00001 0.00001 1.33120 D67 0.27658 0.00000 0.00000 0.00001 0.00001 0.27659 D68 -2.86317 0.00000 0.00000 0.00001 0.00001 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84877 0.00000 0.00000 0.00001 0.00001 2.84878 D74 -0.29228 0.00000 0.00000 0.00001 0.00001 -0.29227 D75 -0.30746 0.00000 0.00000 0.00001 0.00001 -0.30746 D76 2.83467 0.00000 0.00000 0.00001 0.00001 2.83468 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-1.118031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959863 6.679551 2 9 0 -2.064868 10.775464 2.823050 3 9 0 2.419950 9.554917 0.018261 4 8 0 1.044854 8.400302 4.454235 5 7 0 1.092562 11.115115 5.123305 6 7 0 2.056459 10.808947 6.015567 7 7 0 2.800396 12.353831 4.535352 8 7 0 -0.522652 7.364124 6.467371 9 7 0 3.819497 4.317035 11.938811 10 6 0 3.054239 11.580016 5.621924 11 6 0 1.557302 12.026498 4.245360 12 6 0 -0.153846 10.397631 5.125032 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388808 8.304640 4.352357 15 6 0 -1.360946 7.081317 3.429143 16 6 0 -1.512523 7.859440 5.780979 17 6 0 -2.201509 7.289059 8.044136 18 6 0 -0.883914 7.042020 7.755054 19 6 0 3.024892 4.784673 11.230612 20 6 0 0.118505 6.472685 8.662162 21 6 0 -0.083093 6.450249 10.049401 22 6 0 0.864721 5.895770 10.894656 23 6 0 2.044317 5.357271 10.361276 24 6 0 2.261037 5.385457 8.977207 25 6 0 1.304644 5.938971 8.139586 26 6 0 0.032412 9.655124 2.744641 27 6 0 1.175278 9.360378 2.002062 28 6 0 1.310886 9.852730 0.711456 29 6 0 0.338010 10.644861 0.116705 30 6 0 -0.807303 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000602 11.588780 6.144561 33 1 0 0.960608 12.413026 3.431089 34 1 0 0.909678 8.007574 5.336198 35 1 0 -2.252717 8.928880 4.106258 36 1 0 -2.738885 7.090513 8.960612 37 1 0 -0.979774 6.890247 10.475557 38 1 0 0.707538 5.883427 11.968450 39 1 0 3.177441 4.971017 8.569306 40 1 0 1.464464 5.958272 7.066826 41 1 0 1.957817 8.757773 2.446326 42 1 0 0.481256 11.014234 -0.893021 43 1 0 -1.600144 11.560976 0.433739 44 1 0 -0.963097 11.069057 4.832434 45 1 0 -0.321219 10.070219 6.152900 46 1 0 -0.468330 6.485589 3.631272 47 1 0 -2.245125 6.457316 3.585025 48 1 0 -1.336914 7.394333 2.382028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865289 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395430 3.921211 5.500695 2.796451 0.000000 6 N 5.840057 5.213312 6.137784 3.043463 1.348691 7 N 7.584628 5.393887 5.327548 4.326534 2.190161 8 N 2.554907 5.224629 7.419535 2.753807 4.299460 9 N 9.349281 12.626724 13.095559 8.966080 10.005058 10 C 7.131224 5.889504 5.992027 3.938491 2.076760 11 C 6.573743 4.087563 4.972046 3.668178 1.348107 12 C 4.055708 3.015607 5.780459 2.424082 1.438165 13 C 4.017102 2.882155 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743944 3.809144 5.661095 2.928892 5.016115 16 C 1.739058 4.190182 7.179687 2.931375 4.221187 17 C 1.716554 6.279604 9.534499 4.965997 5.832740 18 C 2.543372 6.297453 8.779985 4.057151 5.236664 19 C 8.189621 11.510097 12.199918 7.931747 9.005975 20 C 3.981884 7.574712 9.461175 4.720220 5.918146 21 C 4.704449 8.651882 10.794812 6.031654 6.885460 22 C 6.078540 9.876473 11.580331 6.912608 7.784726 23 C 6.764179 10.152195 11.168675 6.719531 7.841871 24 C 6.290060 9.254149 9.882933 5.570069 7.003347 25 C 4.972819 7.937936 8.959626 4.439308 5.994614 26 C 5.247967 2.379054 3.625400 2.349964 2.985554 27 C 6.423166 3.629744 2.350005 2.636647 3.581634 28 C 7.600532 4.087296 1.341356 4.023520 4.594093 29 C 7.836420 3.621489 2.352051 4.934758 5.084932 30 C 6.908816 2.348020 3.611057 4.787692 4.681839 31 C 5.576037 1.357955 4.070969 3.677108 3.674019 32 H 7.901675 6.963034 6.645796 4.664766 3.118336 33 H 6.786322 3.493541 4.684641 4.141965 2.136721 34 H 4.132464 4.777557 5.740701 0.974867 3.120189 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454828 7.190468 10.613789 6.028239 6.752950 37 H 4.430260 8.650618 11.314311 6.529602 7.126758 38 H 6.783470 10.735763 12.618210 7.931700 8.624083 39 H 7.116258 9.705301 9.731716 5.765564 7.346535 40 H 4.906163 7.326060 7.970638 3.600724 5.523460 41 H 6.566394 4.516082 2.597018 2.234499 3.670415 42 H 8.875733 4.510981 2.592022 5.978581 6.048144 43 H 7.343864 2.557696 4.511990 5.757627 5.426001 44 H 4.149697 2.310351 6.075680 3.361124 2.076646 45 H 3.449118 3.824341 6.738942 2.745950 2.037314 46 H 4.226701 4.648137 5.551287 2.575484 5.108332 47 H 3.521455 4.388565 6.639267 3.918505 5.933089 48 H 4.641973 3.486612 4.936552 3.313432 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326978 6.298613 0.000000 9 N 8.963149 10.974509 7.620739 0.000000 10 C 1.321010 1.357890 5.593092 9.656064 0.000000 11 C 2.205725 1.317773 5.567879 11.123962 2.082089 12 C 2.418198 3.591934 3.337672 9.959352 3.454960 13 C 3.272085 4.321681 2.944297 9.953052 4.222928 14 C 4.572492 5.829140 2.471453 10.029044 5.663970 15 C 5.680094 6.807340 3.164419 10.338892 6.673863 16 C 4.635974 6.352355 1.302427 8.882453 5.892648 17 C 5.885150 7.936154 2.304427 7.762341 7.204326 18 C 5.085404 7.221908 1.375641 6.859405 6.375947 19 C 8.026608 10.107871 6.475113 1.162596 8.811069 20 C 5.437214 7.668832 2.454150 5.392643 6.629209 21 C 6.312507 8.577385 3.722811 4.832254 7.467257 22 C 7.026027 9.267909 4.866387 3.509040 8.056448 23 C 6.971808 9.135912 5.077330 2.592676 7.886948 24 C 6.182831 8.281257 4.238316 3.513036 7.089404 25 C 5.365943 7.508542 2.857687 4.836246 6.420366 26 C 4.015847 4.260447 4.406302 11.285830 4.595151 27 C 4.356955 4.244918 5.177546 11.452781 4.643349 28 C 5.440940 4.805864 6.533420 12.766775 5.489581 29 C 6.146264 5.339323 7.199648 13.853675 6.209658 30 C 5.909996 5.347465 6.670614 13.724925 6.173085 31 C 4.915335 4.834081 5.335647 12.505324 5.420485 32 H 2.098683 2.148337 6.197721 9.299699 1.081124 33 H 3.233185 2.146561 6.075399 12.087168 3.142762 34 H 3.102311 4.806882 1.935239 8.104420 4.176496 35 H 5.074358 6.119507 3.319103 10.931138 6.122871 36 H 6.745025 8.830010 3.347059 7.718435 8.053742 37 H 6.668315 8.912153 4.061905 5.638753 7.862884 38 H 7.843287 10.074579 5.828182 3.484072 8.845142 39 H 6.469900 8.421454 4.882189 3.491918 7.237480 40 H 4.998464 7.006871 2.506869 5.654740 6.018233 41 H 4.117830 4.243301 4.925829 10.643932 4.387667 42 H 7.088864 6.053112 8.276866 14.854368 7.027436 43 H 6.715139 6.067669 7.428275 14.636047 6.970001 44 H 3.253487 3.987829 4.073517 10.907043 4.125938 45 H 2.493578 4.192353 2.731742 9.149941 3.735658 46 H 5.545344 6.777772 2.969551 9.597046 6.505719 47 H 6.583908 7.818523 3.478094 10.542589 7.646848 48 H 6.031348 6.808139 4.165808 11.286737 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550969 1.532847 0.000000 16 C 5.398734 2.952742 2.506777 1.501489 2.481850 17 C 7.141617 4.730467 4.785797 3.914220 4.695515 18 C 6.566773 4.325521 4.233941 3.664351 4.352310 19 C 10.168166 8.881879 8.869408 8.898387 9.239754 20 C 7.240381 5.290621 5.234933 4.919601 5.472083 21 C 8.214156 6.311596 6.468816 6.131881 6.771925 22 C 9.070757 7.388694 7.531649 7.326849 7.879911 23 C 9.062020 7.593116 7.570555 7.521997 7.913445 24 C 8.184684 6.767038 6.547795 6.575122 6.839277 25 C 7.230963 5.576234 5.297611 5.214803 5.531599 26 C 3.193879 2.500455 1.520115 2.535434 3.005740 27 C 3.505214 3.549001 2.527360 3.634970 3.696365 28 C 4.156257 4.682095 3.803580 4.789686 4.712244 29 C 4.521215 5.038490 4.344063 5.138023 5.153401 30 C 4.278127 4.361751 3.843316 4.427357 4.680955 31 C 3.628872 3.091629 2.556941 3.118300 3.634091 32 H 3.125424 4.440463 5.149237 6.560740 7.512450 33 H 1.080964 2.858892 3.495456 4.821548 5.815216 34 H 4.214391 2.624509 1.921544 2.517783 3.106533 35 H 4.912315 2.756880 2.171564 1.093883 2.160378 36 H 8.065655 5.686047 5.845257 4.953062 5.700522 37 H 8.463639 6.450738 6.754074 6.297729 7.059302 38 H 9.904825 8.243324 8.491577 8.262070 8.867543 39 H 8.432151 7.239381 6.898444 7.053107 7.174370 40 H 6.692732 5.108561 4.589656 4.584206 4.740981 41 H 3.752533 3.784670 2.716769 3.877910 3.845858 42 H 5.346542 6.082805 5.428270 6.192983 6.127206 43 H 4.971381 5.045134 4.692805 5.099408 5.394165 44 H 2.759305 1.091473 2.191802 2.837905 4.246125 45 H 3.315808 1.091662 2.183789 2.738425 4.175335 46 H 5.931439 4.199321 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508390 2.175933 1.093366 48 H 5.771087 4.235979 2.811633 2.171071 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315939 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940510 3.758800 2.454027 2.423172 25 C 4.145800 3.758318 2.480800 3.721035 1.401735 26 C 3.851059 6.218788 5.724701 10.231712 6.719553 27 C 4.874146 7.224937 6.535439 10.465385 7.335699 28 C 6.135545 8.525112 7.894904 11.801511 8.721251 29 C 6.577769 8.975228 8.533342 12.848349 9.512101 30 C 5.862270 8.192172 7.935027 12.667367 9.052102 31 C 4.509425 6.819351 6.573065 11.425797 7.716600 32 H 6.665937 7.782170 6.864780 8.550777 6.898073 33 H 5.689772 7.585132 7.137690 11.103404 7.959956 34 H 2.467151 4.186727 3.162298 7.043105 3.747516 35 H 2.120444 4.265972 4.329847 9.786932 5.693141 36 H 3.493606 1.080797 2.212836 6.609911 2.938616 37 H 4.823092 2.750181 2.726419 4.587036 2.160781 38 H 6.864262 5.083168 4.650566 2.668670 3.409651 39 H 6.173614 5.880665 4.631054 2.672180 3.408917 40 H 3.759028 4.020633 2.676387 4.598846 2.149727 41 H 4.895934 7.126893 6.261137 9.699890 6.873232 42 H 7.646578 10.047236 9.614124 13.865785 10.585783 43 H 6.504001 8.748089 8.633400 13.560299 9.826058 44 H 3.391644 5.112444 4.976444 9.815000 6.079746 45 H 2.538715 3.853196 3.471816 8.057084 4.408175 46 H 2.756637 4.808622 4.181854 8.534968 5.065018 47 H 2.706450 4.536229 4.425372 9.435349 5.600385 48 H 3.435117 5.728706 5.403585 10.204563 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977725 9.013780 8.973987 7.876656 6.673365 27 C 8.649394 9.548727 9.308950 8.101328 7.027942 28 C 10.035800 10.934083 10.670806 9.443620 8.396110 29 C 10.790299 11.789636 11.654241 10.481787 9.351278 30 C 10.267179 11.368820 11.396602 10.316573 9.094496 31 C 8.909076 10.036490 10.125024 9.094805 7.838773 32 H 7.637332 8.050311 7.774280 7.037839 6.570286 33 H 8.969173 9.909018 9.949150 9.046395 8.012596 34 H 5.062128 5.946276 5.793351 4.686002 3.506294 35 H 6.794986 8.062291 8.387261 7.527016 6.153219 36 H 2.940856 4.260742 5.276838 5.282681 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203459 8.986669 8.614949 7.356417 6.386352 42 H 11.869501 12.856713 12.692659 11.500963 10.393472 43 H 10.994632 12.149112 12.260671 11.226603 9.971199 44 H 7.023143 8.176451 8.499243 7.738055 6.511351 45 H 5.323871 6.427809 6.746708 6.049111 4.863904 46 H 6.429778 7.408216 7.271826 6.102357 4.875154 47 H 6.816347 7.963491 8.094875 7.108447 5.797721 48 H 7.826363 8.919513 8.902288 7.776710 6.499644 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571805 5.487124 6.306114 7.116222 7.182356 33 H 2.989780 3.377405 3.751562 3.807779 3.456932 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757399 4.045366 5.007739 5.056974 4.096257 36 H 7.272937 8.300264 9.595784 10.015756 9.188119 37 H 8.272613 9.085478 10.457586 11.096823 10.448994 38 H 9.988001 10.565835 11.951541 12.777780 12.312756 39 H 8.109179 8.148855 9.437211 10.568885 10.545646 40 H 5.865046 6.108174 7.455274 8.457966 8.289946 41 H 2.145090 1.082991 2.151098 3.407639 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861369 4.910287 3.989767 45 H 3.451607 4.469098 5.685102 6.099217 5.399132 46 H 3.329085 3.690553 4.798809 5.504716 5.269193 47 H 4.014897 4.757384 5.694862 6.019747 5.451105 48 H 2.667905 3.212602 3.980624 4.301510 3.905583 31 32 33 34 35 31 C 0.000000 32 H 6.463285 0.000000 33 H 3.023086 4.157388 0.000000 34 H 4.431251 4.799197 4.800004 0.000000 35 H 2.815202 7.094628 4.787544 3.516007 0.000000 36 H 7.817532 8.578184 8.520036 5.223925 5.213512 37 H 9.068578 8.101721 9.159186 5.588511 6.807671 38 H 10.966560 8.792782 10.751104 6.967039 8.935992 39 H 9.400905 7.095898 9.311236 4.981607 8.066604 40 H 7.091139 6.243812 7.425382 2.739069 5.604187 41 H 3.370405 5.085717 3.914723 3.164294 4.529156 42 H 3.392303 7.889453 4.569937 6.930132 6.067628 43 H 2.136291 7.998914 4.033305 6.554386 4.565214 44 H 2.766996 5.160435 2.733250 3.624050 2.602078 45 H 4.082609 4.580855 3.813145 2.537048 3.036788 46 H 4.264394 7.233984 6.100528 2.668730 3.062568 47 H 4.444752 8.478930 6.765419 3.927174 2.525940 48 H 3.092320 7.761386 5.618399 3.761696 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296690 4.959805 4.299663 0.000000 40 H 4.747267 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751323 10.024765 7.301910 5.424908 42 H 11.084177 12.181398 13.848965 11.546667 9.480961 43 H 9.694810 11.092280 13.061758 11.508272 9.207603 44 H 6.002007 7.021935 8.978001 8.264040 6.083229 45 H 4.754682 5.406596 7.239350 6.639390 4.575153 46 H 5.824365 6.875286 8.441197 6.322164 3.977033 47 H 5.435225 7.019115 8.906705 7.513745 5.112048 48 H 6.733171 8.117072 9.917767 8.033322 5.644228 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423492 5.905082 4.471726 0.000000 45 H 4.544801 7.154030 6.047050 1.775758 0.000000 46 H 3.528896 6.471442 6.104488 4.764007 4.385182 47 H 4.924780 6.946334 6.032740 4.946492 4.832025 48 H 3.566280 5.209163 4.607173 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343066 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2703317371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2159700507 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000000 -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(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000001112 -0.000000863 2 9 -0.000000063 -0.000000540 -0.000000396 3 9 0.000001068 0.000001078 0.000000614 4 8 0.000000297 0.000000476 -0.000000096 5 7 -0.000000796 0.000000155 0.000000471 6 7 -0.000000902 0.000000489 0.000000420 7 7 -0.000000752 0.000000793 0.000001059 8 7 0.000000178 -0.000000354 -0.000000210 9 7 -0.000000347 0.000000588 0.000000532 10 6 -0.000000973 0.000000926 0.000000915 11 6 -0.000000881 0.000000379 0.000000628 12 6 -0.000000351 -0.000000075 0.000000022 13 6 0.000000130 -0.000000129 -0.000000073 14 6 0.000000387 -0.000000495 -0.000000533 15 6 0.000000902 -0.000000299 -0.000000539 16 6 0.000000216 -0.000000600 -0.000000554 17 6 -0.000000323 -0.000000946 -0.000000691 18 6 -0.000000101 -0.000000610 -0.000000525 19 6 -0.000000389 0.000000378 0.000000310 20 6 -0.000000167 -0.000000347 -0.000000233 21 6 -0.000000495 -0.000000484 -0.000000260 22 6 -0.000000479 -0.000000314 -0.000000078 23 6 -0.000000255 0.000000139 0.000000228 24 6 0.000000101 0.000000291 0.000000337 25 6 0.000000037 0.000000128 0.000000011 26 6 0.000000347 0.000000170 0.000000131 27 6 0.000000632 0.000000531 0.000000303 28 6 0.000000770 0.000000687 0.000000328 29 6 0.000000695 0.000000437 0.000000174 30 6 0.000000429 0.000000016 -0.000000117 31 6 0.000000291 -0.000000148 -0.000000193 32 1 -0.000001141 0.000001082 0.000001157 33 1 -0.000000733 0.000000380 0.000000393 34 1 0.000000112 0.000000086 0.000000281 35 1 0.000000187 -0.000000665 -0.000000652 36 1 -0.000000455 -0.000001213 -0.000000875 37 1 -0.000000755 -0.000000787 -0.000000453 38 1 -0.000000827 -0.000000390 -0.000000119 39 1 0.000000304 0.000000611 0.000000417 40 1 0.000000380 0.000000221 0.000000055 41 1 0.000000716 0.000000718 0.000000445 42 1 0.000000831 0.000000556 0.000000218 43 1 0.000000317 -0.000000191 -0.000000249 44 1 -0.000000659 -0.000000324 -0.000000124 45 1 -0.000000690 -0.000000290 0.000000020 46 1 0.000001132 -0.000000106 -0.000000336 47 1 0.000001124 -0.000000637 -0.000000808 48 1 0.000001124 -0.000000261 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000044 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 34 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 54 55 56 57 58 62 DE= 1.46D-11 DEPred=-1.12D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00000 0.00231 0.00263 0.00370 0.00423 Eigenvalues --- 0.00706 0.00835 0.00943 0.01119 0.01414 Eigenvalues --- 0.01715 0.01802 0.01906 0.01980 0.02061 Eigenvalues --- 0.02090 0.02116 0.02151 0.02161 0.02171 Eigenvalues --- 0.02176 0.02209 0.02231 0.02253 0.02256 Eigenvalues --- 0.02305 0.02329 0.02338 0.02368 0.02408 Eigenvalues --- 0.02505 0.02618 0.03319 0.03649 0.04507 Eigenvalues --- 0.04609 0.04791 0.05155 0.05183 0.05399 Eigenvalues --- 0.05574 0.05710 0.05828 0.06448 0.06875 Eigenvalues --- 0.07276 0.07595 0.08308 0.09051 0.11844 Eigenvalues --- 0.13099 0.13688 0.14405 0.14846 0.15593 Eigenvalues --- 0.15842 0.15896 0.15934 0.15974 0.15982 Eigenvalues --- 0.16005 0.16017 0.16061 0.16187 0.17245 Eigenvalues --- 0.17686 0.19374 0.20023 0.21154 0.21961 Eigenvalues --- 0.22085 0.22201 0.22660 0.22757 0.23262 Eigenvalues --- 0.23482 0.23912 0.24053 0.24523 0.24877 Eigenvalues --- 0.24947 0.25041 0.25260 0.25694 0.26485 Eigenvalues --- 0.27468 0.28020 0.28668 0.29823 0.30078 Eigenvalues --- 0.32048 0.33237 0.34339 0.36412 0.37063 Eigenvalues --- 0.37655 0.38266 0.39742 0.41834 0.42102 Eigenvalues --- 0.42957 0.43896 0.45429 0.45825 0.46072 Eigenvalues --- 0.46499 0.46864 0.47069 0.47331 0.48012 Eigenvalues --- 0.48528 0.48883 0.49600 0.49868 0.49973 Eigenvalues --- 0.50332 0.50977 0.51478 0.51594 0.52110 Eigenvalues --- 0.52787 0.54517 0.55510 0.56835 0.58963 Eigenvalues --- 0.59923 0.61572 0.62023 0.62566 0.63571 Eigenvalues --- 0.64884 0.65092 0.66728 0.67609 0.73406 Eigenvalues --- 0.75159 0.77944 1.37530 Eigenvalue 1 is 1.41D-07 Eigenvector: D15 D16 D36 D14 D38 1 0.25569 0.24455 -0.21866 0.21773 -0.20729 D33 D37 D35 D30 D7 1 -0.20500 -0.20327 -0.19363 -0.19127 -0.19027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.36676815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00009111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00001 0.00001 3.28636 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24381 R3 2.56616 0.00000 0.00000 0.00001 0.00001 2.56617 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 0.00001 0.00001 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59959 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00001 0.00001 2.04273 R18 2.93835 -0.00000 0.00000 0.00002 0.00002 2.93837 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00001 -0.00001 2.95481 R22 2.87260 -0.00000 0.00000 0.00000 0.00000 2.87261 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00001 0.00001 2.83741 R25 2.06714 0.00000 0.00000 -0.00001 -0.00001 2.06713 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 0.00001 0.00001 2.70247 R33 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61865 R36 2.05211 0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00001 0.00001 2.63510 R44 2.63868 -0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00001 -0.00001 2.62371 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61954 R51 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 0.00001 0.00001 1.86044 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26117 0.00000 0.00000 0.00001 0.00001 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 -0.00000 2.14362 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 -0.00001 -0.00001 1.93055 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00001 0.00001 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89900 0.00000 0.00000 -0.00002 -0.00002 1.89897 A26 1.93037 0.00000 0.00000 0.00001 0.00001 1.93039 A27 1.93621 0.00000 0.00000 -0.00001 -0.00001 1.93620 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00001 0.00001 1.91552 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00001 -0.00001 1.89461 A33 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00001 -0.00001 2.14704 A41 2.15505 0.00000 0.00000 0.00001 0.00001 2.15506 A42 1.92694 -0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 0.00000 0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08920 A50 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09771 A66 2.09785 -0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04738 0.00000 0.00000 -0.00001 -0.00001 2.04737 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00001 0.00001 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00001 -0.00001 2.08527 A82 2.05352 0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00001 0.00001 2.14434 A84 3.14469 -0.00000 0.00000 0.00000 0.00000 3.14469 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14224 D1 -0.00078 0.00000 0.00000 -0.00001 -0.00001 -0.00080 D2 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D3 0.00840 -0.00000 0.00000 0.00001 0.00001 0.00841 D4 -3.10463 -0.00000 0.00000 0.00001 0.00001 -3.10462 D5 1.18929 -0.00000 0.00000 -0.00003 -0.00003 1.18926 D6 -0.92880 0.00000 0.00000 -0.00003 -0.00003 -0.92883 D7 -3.03232 -0.00000 0.00000 -0.00005 -0.00005 -3.03237 D8 0.01233 0.00000 0.00000 0.00002 0.00002 0.01235 D9 3.04806 0.00000 0.00000 -0.00001 -0.00001 3.04805 D10 -0.01516 -0.00000 0.00000 -0.00001 -0.00001 -0.01517 D11 3.12939 -0.00000 0.00000 -0.00001 -0.00001 3.12938 D12 -3.03822 -0.00000 0.00000 0.00002 0.00002 -3.03819 D13 0.10633 -0.00000 0.00000 0.00003 0.00003 0.10636 D14 -1.58724 0.00000 0.00000 0.00006 0.00006 -1.58718 D15 2.55584 0.00000 0.00000 0.00007 0.00007 2.55590 D16 0.50357 0.00000 0.00000 0.00006 0.00006 0.50363 D17 1.42501 0.00000 0.00000 0.00002 0.00002 1.42503 D18 -0.71510 0.00000 0.00000 0.00003 0.00003 -0.71507 D19 -2.76737 -0.00000 0.00000 0.00003 0.00003 -2.76734 D20 -0.00606 -0.00000 0.00000 -0.00001 -0.00001 -0.00607 D21 3.12778 -0.00000 0.00000 -0.00001 -0.00001 3.12777 D22 -0.00260 0.00000 0.00000 0.00001 0.00001 -0.00259 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 0.00001 0.00001 -0.00713 D27 3.13277 -0.00000 0.00000 -0.00001 -0.00001 3.13276 D28 0.01400 -0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00001 0.00001 -3.14045 D30 0.88130 0.00000 0.00000 -0.00005 -0.00005 0.88125 D31 3.00776 -0.00000 0.00000 -0.00004 -0.00004 3.00772 D32 -1.16145 0.00000 0.00000 -0.00004 -0.00004 -1.16149 D33 3.01113 -0.00000 0.00000 -0.00005 -0.00005 3.01108 D34 -1.14560 -0.00000 0.00000 -0.00005 -0.00005 -1.14564 D35 0.96838 0.00000 0.00000 -0.00005 -0.00005 0.96833 D36 -1.17290 -0.00000 0.00000 -0.00005 -0.00005 -1.17296 D37 0.95356 -0.00000 0.00000 -0.00005 -0.00005 0.95351 D38 3.06754 0.00000 0.00000 -0.00005 -0.00005 3.06748 D39 -1.02053 0.00000 0.00000 0.00001 0.00001 -1.02053 D40 1.09888 0.00000 0.00000 0.00002 0.00002 1.09890 D41 -3.11900 -0.00000 0.00000 0.00001 0.00001 -3.11899 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00002 0.00002 -1.02312 D44 1.04217 -0.00000 0.00000 0.00001 0.00001 1.04217 D45 1.04568 0.00000 0.00000 0.00002 0.00002 1.04570 D46 -3.11809 0.00000 0.00000 0.00004 0.00004 -3.11805 D47 -1.05279 0.00000 0.00000 0.00003 0.00003 -1.05276 D48 -0.04909 -0.00000 0.00000 -0.00002 -0.00002 -0.04911 D49 3.13922 -0.00000 0.00000 0.00001 0.00001 3.13923 D50 2.02708 0.00000 0.00000 -0.00002 -0.00002 2.02706 D51 -1.06780 0.00000 0.00000 0.00001 0.00001 -1.06778 D52 -2.15168 -0.00000 0.00000 -0.00003 -0.00003 -2.15171 D53 1.03663 -0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00003 0.00003 0.99812 D55 3.09734 -0.00000 0.00000 0.00003 0.00003 3.09736 D56 -1.08689 -0.00000 0.00000 0.00003 0.00003 -1.08686 D57 -1.12103 0.00000 0.00000 0.00002 0.00002 -1.12101 D58 0.97821 0.00000 0.00000 0.00002 0.00002 0.97824 D59 3.07717 0.00000 0.00000 0.00002 0.00002 3.07719 D60 3.08377 -0.00000 0.00000 0.00002 0.00002 3.08380 D61 -1.10017 -0.00000 0.00000 0.00002 0.00002 -1.10015 D62 0.99879 -0.00000 0.00000 0.00002 0.00002 0.99881 D63 2.33916 -0.00000 0.00000 -0.00001 -0.00001 2.33915 D64 -0.80060 -0.00000 0.00000 0.00001 0.00001 -0.80059 D65 -1.81222 -0.00000 0.00000 -0.00001 -0.00001 -1.81224 D66 1.33120 -0.00000 0.00000 0.00001 0.00001 1.33121 D67 0.27659 -0.00000 0.00000 -0.00001 -0.00001 0.27658 D68 -2.86317 0.00000 0.00000 0.00002 0.00002 -2.86315 D69 -0.01428 0.00000 0.00000 -0.00001 -0.00001 -0.01430 D70 3.14128 0.00000 0.00000 -0.00002 -0.00002 3.14126 D71 3.09600 0.00000 0.00000 -0.00001 -0.00001 3.09599 D72 -0.03162 -0.00000 0.00000 -0.00002 -0.00002 -0.03164 D73 2.84878 -0.00000 0.00000 -0.00003 -0.00003 2.84874 D74 -0.29227 -0.00000 0.00000 -0.00002 -0.00002 -0.29229 D75 -0.30746 -0.00000 0.00000 -0.00002 -0.00002 -0.30748 D76 2.83468 -0.00000 0.00000 -0.00001 -0.00001 2.83467 D77 3.12862 0.00000 0.00000 0.00001 0.00001 3.12864 D78 -0.03686 -0.00000 0.00000 0.00001 0.00001 -0.03685 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 -0.00002 -0.00002 -3.13202 D82 0.00313 -0.00000 0.00000 -0.00001 -0.00001 0.00311 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13793 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00700 D86 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 0.00000 0.00000 -0.00000 -0.00000 0.01071 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00001 0.00001 3.13866 D94 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00001 -0.00001 0.00413 D101 -3.09797 0.00000 0.00000 0.00003 0.00003 -3.09794 D102 0.02883 -0.00000 0.00000 0.00003 0.00003 0.02887 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 0.00000 0.00000 3.12607 D105 -0.03498 -0.00000 0.00000 -0.00003 -0.00003 -0.03501 D106 3.09508 0.00000 0.00000 -0.00004 -0.00004 3.09505 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 0.00000 0.00000 -0.00001 -0.00001 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00001 -0.00001 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00001 0.00001 -0.00147 D115 -0.00186 -0.00000 0.00000 -0.00001 -0.00001 -0.00186 D116 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D118 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D119 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00202 D121 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000502 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.143324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959835 6.679524 2 9 0 -2.064909 10.775437 2.823076 3 9 0 2.419926 9.555091 0.018226 4 8 0 1.044848 8.400241 4.454159 5 7 0 1.092574 11.115023 5.123321 6 7 0 2.056463 10.808766 6.015564 7 7 0 2.800467 12.353688 4.535425 8 7 0 -0.522650 7.364084 6.467353 9 7 0 3.819523 4.317221 11.938905 10 6 0 3.054272 11.579815 5.621963 11 6 0 1.557360 12.026423 4.245413 12 6 0 -0.153848 10.397573 5.125010 13 6 0 -0.095312 9.165632 4.178086 14 6 0 -1.388814 8.304584 4.352322 15 6 0 -1.360954 7.081273 3.429095 16 6 0 -1.512519 7.859387 5.780950 17 6 0 -2.201513 7.289038 8.044113 18 6 0 -0.883916 7.042000 7.755040 19 6 0 3.024914 4.784818 11.230684 20 6 0 0.118503 6.472692 8.662164 21 6 0 -0.083089 6.450316 10.049405 22 6 0 0.864729 5.895880 10.894681 23 6 0 2.044328 5.357365 10.361322 24 6 0 2.261044 5.385490 8.977250 25 6 0 1.304643 5.938961 8.139607 26 6 0 0.032382 9.655117 2.744610 27 6 0 1.175252 9.360421 2.002012 28 6 0 1.310855 9.852852 0.711435 29 6 0 0.337980 10.645014 0.116730 30 6 0 -0.807337 10.946700 0.847629 31 6 0 -0.939732 10.451126 2.135432 32 1 0 4.000635 11.588514 6.144603 33 1 0 0.960681 12.413012 3.431156 34 1 0 0.909713 8.007515 5.336130 35 1 0 -2.252722 8.928823 4.106235 36 1 0 -2.738889 7.090496 8.960590 37 1 0 -0.979770 6.890330 10.475544 38 1 0 0.707552 5.883584 11.968477 39 1 0 3.177449 4.971035 8.569363 40 1 0 1.464464 5.958217 7.066845 41 1 0 1.957797 8.757793 2.446235 42 1 0 0.481228 11.014447 -0.892972 43 1 0 -1.600185 11.561092 0.433816 44 1 0 -0.963076 11.069020 4.832393 45 1 0 -0.321260 10.070157 6.152872 46 1 0 -0.468347 6.485530 3.631225 47 1 0 -2.245143 6.457280 3.584957 48 1 0 -1.336904 7.394303 2.381985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865242 0.000000 3 F 8.733399 5.428644 0.000000 4 O 4.635869 4.239408 4.785606 0.000000 5 N 5.395390 3.921242 5.500658 2.796443 0.000000 6 N 5.839984 5.213329 6.137742 3.043410 1.348694 7 N 7.584588 5.393969 5.327480 4.326494 2.190162 8 N 2.554911 5.224619 7.419602 2.753837 4.299408 9 N 9.349283 12.626695 13.095676 8.966119 10.004926 10 C 7.131155 5.889551 5.991976 3.938432 2.076761 11 C 6.573725 4.087645 4.971983 3.668166 1.348110 12 C 4.055688 3.015598 5.780427 2.424098 1.438160 13 C 4.017096 2.882158 4.876734 1.400716 2.470762 14 C 2.850330 2.983423 5.903783 2.437669 3.827569 15 C 3.743964 3.809155 5.661171 2.928877 5.016108 16 C 1.739064 4.190167 7.179730 2.931386 4.221155 17 C 1.716552 6.279560 9.534546 4.966025 5.832684 18 C 2.543372 6.297425 8.780050 4.057186 5.236599 19 C 8.189624 11.510069 12.200030 7.931786 9.005849 20 C 3.981883 7.574685 9.461258 4.720261 5.918062 21 C 4.704441 8.651826 10.794871 6.031684 6.885345 22 C 6.078533 9.876420 11.580403 6.912640 7.784598 23 C 6.764179 10.152167 11.168778 6.719570 7.841755 24 C 6.290066 9.254148 9.883063 5.570117 7.003260 25 C 4.972825 7.937939 8.959748 4.439360 5.994545 26 C 5.247960 2.379055 3.625402 2.349970 2.985565 27 C 6.423182 3.629746 2.350003 2.636661 3.581624 28 C 7.600548 4.087294 1.341357 4.023534 4.594068 29 C 7.836427 3.621490 2.352049 4.934770 5.084906 30 C 6.908807 2.348022 3.611054 4.787703 4.681830 31 C 5.576020 1.357959 4.070964 3.677116 3.674031 32 H 7.901590 6.963078 6.645746 4.664693 3.118338 33 H 6.786331 3.493653 4.684570 4.141975 2.136725 34 H 4.132510 4.777573 5.740717 0.974867 3.120149 35 H 2.848908 2.256492 6.240005 3.357740 4.123704 36 H 2.454827 7.190418 10.613834 6.028267 6.752893 37 H 4.430247 8.650541 11.314344 6.529623 7.126635 38 H 6.783463 10.735694 12.618268 7.931727 8.623941 39 H 7.116268 9.705318 9.731873 5.765617 7.346462 40 H 4.906177 7.326094 7.970786 3.600789 5.523426 41 H 6.566426 4.516089 2.597013 2.234520 3.670413 42 H 8.875741 4.510981 2.592018 5.978592 6.048111 43 H 7.343839 2.557691 4.511989 5.757633 5.425991 44 H 4.149708 2.310321 6.075598 3.361131 2.076644 45 H 3.449067 3.824300 6.738937 2.745996 2.037313 46 H 4.226716 4.648162 5.551404 2.575480 5.108329 47 H 3.521490 4.388556 6.639342 3.918500 5.933083 48 H 4.641992 3.486635 4.936612 3.313391 5.221210 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.326866 6.298539 0.000000 9 N 8.962951 10.974278 7.620743 0.000000 10 C 1.321008 1.357888 5.592982 9.655808 0.000000 11 C 2.205727 1.317773 5.567842 11.123803 2.082090 12 C 2.418190 3.591932 3.337657 9.959293 3.454952 13 C 3.272056 4.321681 2.944305 9.953056 4.222907 14 C 4.572443 5.829137 2.471464 10.029061 5.663933 15 C 5.680033 6.807331 3.164451 10.338965 6.673813 16 C 4.635894 6.352316 1.302426 8.882456 5.892576 17 C 5.885053 7.936080 2.304428 7.762343 7.204225 18 C 5.085285 7.221815 1.375641 6.859409 6.375822 19 C 8.026414 10.107653 6.475118 1.162595 8.810822 20 C 5.437069 7.668704 2.454150 5.392646 6.629047 21 C 6.312340 8.577217 3.722805 4.832255 7.467063 22 C 7.025842 9.267713 4.866383 3.509042 8.056226 23 C 6.971623 9.135718 5.077332 2.592679 7.886723 24 C 6.182666 8.281097 4.238322 3.513040 7.089205 25 C 5.365798 7.508418 2.857693 4.836251 6.420200 26 C 4.015838 4.260470 4.406326 11.285859 4.595155 27 C 4.356930 4.244898 5.177596 11.452854 4.643326 28 C 5.440909 4.805832 6.533475 12.766860 5.489553 29 C 6.146238 5.339314 7.199694 13.853733 6.209645 30 C 5.909985 5.347495 6.670643 13.724948 6.173097 31 C 4.915335 4.834128 5.335665 12.505334 5.420508 32 H 2.098681 2.148336 6.197587 9.299378 1.081124 33 H 3.233189 2.146565 6.075396 12.087043 3.142766 34 H 3.102205 4.806797 1.935286 8.104437 4.176382 35 H 5.074327 6.119528 3.319101 10.931136 6.122857 36 H 6.744932 8.829934 3.347058 7.718431 8.053641 37 H 6.668153 8.911985 4.061896 5.638752 7.862697 38 H 7.843095 10.074363 5.828177 3.484069 8.844907 39 H 6.469745 8.421302 4.882198 3.491926 7.237286 40 H 4.998347 7.006785 2.506885 5.654745 6.018101 41 H 4.117807 4.243262 4.925894 10.644035 4.387632 42 H 7.088833 6.053093 8.276914 14.854431 7.027417 43 H 6.715131 6.067713 7.428292 14.636050 6.970021 44 H 3.253497 3.987833 4.073527 10.906996 4.125944 45 H 2.493584 4.192353 2.731719 9.149893 3.735659 46 H 5.545278 6.777758 2.969583 9.597132 6.505661 47 H 6.583850 7.818516 3.478143 10.542697 7.646800 48 H 6.031284 6.808130 4.165831 11.286801 6.877383 11 12 13 14 15 11 C 0.000000 12 C 2.520928 0.000000 13 C 3.304540 1.554918 0.000000 14 C 4.747995 2.550057 1.563620 0.000000 15 C 5.799780 3.915493 2.550959 1.532846 0.000000 16 C 5.398725 2.952734 2.506776 1.501493 2.481866 17 C 7.141574 4.730443 4.785797 3.914222 4.695541 18 C 6.566718 4.325497 4.233946 3.664359 4.352345 19 C 10.168018 8.881824 8.869412 8.898405 9.239824 20 C 7.240299 5.290588 5.234940 4.919611 5.472128 21 C 8.214035 6.311537 6.468807 6.131882 6.771968 22 C 9.070616 7.388630 7.531640 7.326853 7.879962 23 C 9.061889 7.593065 7.570559 7.522011 7.913507 24 C 8.184587 6.767011 6.547813 6.575145 6.839341 25 C 7.230893 5.576219 5.297634 5.214826 5.531655 26 C 3.193910 2.500446 1.520117 2.535443 3.005757 27 C 3.505199 3.548987 2.527366 3.634994 3.696407 28 C 4.156221 4.682064 3.803584 4.789719 4.712313 29 C 4.521194 5.038451 4.344068 5.138060 5.153483 30 C 4.278145 4.361717 3.843322 4.427388 4.681024 31 C 3.628918 3.091611 2.556947 3.118320 3.634130 32 H 3.125425 4.440455 5.149207 6.560688 7.512380 33 H 1.080967 2.858901 3.495498 4.821603 5.815277 34 H 4.214349 2.624521 1.921555 2.517807 3.106547 35 H 4.912354 2.756882 2.171557 1.093879 2.160373 36 H 8.065608 5.686024 5.845257 4.953064 5.700546 37 H 8.463511 6.450668 6.754053 6.297720 7.059335 38 H 9.904664 8.243249 8.491561 8.262070 8.867594 39 H 8.432066 7.239366 6.898472 7.053136 7.174438 40 H 6.692700 5.108575 4.589699 4.584241 4.741041 41 H 3.752511 3.784675 2.716781 3.877933 3.845886 42 H 5.346509 6.082760 5.428273 6.193022 6.127296 43 H 4.971407 5.045093 4.692806 5.099432 5.394229 44 H 2.759305 1.091474 2.191807 2.837927 4.246138 45 H 3.315809 1.091663 2.183803 2.738412 4.175327 46 H 5.931460 4.199331 2.760644 2.162451 1.092023 47 H 6.775735 4.719235 3.508381 2.175932 1.093366 48 H 5.771106 4.235970 2.811607 2.171067 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227171 1.371369 0.000000 19 C 7.729222 6.613690 5.696835 0.000000 20 C 3.589506 2.535918 1.466912 4.230064 0.000000 21 C 4.716827 3.035188 2.501105 3.718735 1.401990 22 C 5.971341 4.412309 3.772095 2.452296 2.423571 23 C 6.315939 5.208453 4.266769 1.430087 2.799981 24 C 5.529582 4.940511 3.758803 2.454031 2.423174 25 C 4.145805 3.758318 2.480802 3.721040 1.401736 26 C 3.851068 6.218790 5.724717 10.231740 6.719575 27 C 4.874176 7.224968 6.535486 10.465457 7.335757 28 C 6.135579 8.525142 7.894953 11.801592 8.721312 29 C 6.577800 8.975244 8.533376 12.848404 9.512144 30 C 5.862289 8.192167 7.935040 12.667389 9.052120 31 C 4.509434 6.819340 6.573069 11.425807 7.716607 32 H 6.665846 7.782048 6.864629 8.550470 6.897876 33 H 5.689795 7.585115 7.137666 11.103290 7.959907 34 H 2.467188 4.186778 3.162349 7.043126 3.747559 35 H 2.120440 4.265959 4.329839 9.786930 5.693134 36 H 3.493606 1.080796 2.212832 6.609909 2.938609 37 H 4.823081 2.750178 2.726415 4.587037 2.160780 38 H 6.864255 5.083167 4.650565 2.668669 3.409653 39 H 6.173623 5.880668 4.631058 2.672185 3.408920 40 H 3.759042 4.020637 2.676394 4.598851 2.149730 41 H 4.895973 7.126945 6.261205 9.699990 6.873315 42 H 7.646612 10.047252 9.614159 13.865845 10.585827 43 H 6.504010 8.748066 8.633397 13.560302 9.826058 44 H 3.391666 5.112450 4.976447 9.814958 6.079736 45 H 2.538687 3.853151 3.471780 8.057038 4.408140 46 H 2.756645 4.808645 4.181890 8.535050 5.065067 47 H 2.706478 4.536276 4.425429 9.435452 5.600454 48 H 3.435128 5.728728 5.403612 10.204623 6.512159 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401218 0.000000 25 C 2.415494 2.790307 2.412759 1.386607 0.000000 26 C 7.977725 9.013785 8.974013 7.876703 6.673414 27 C 8.649431 9.548772 9.309018 8.101418 7.028030 28 C 10.035836 10.934129 10.670882 9.443722 8.396209 29 C 10.790311 11.789655 11.654292 10.481869 9.351359 30 C 10.267164 11.368810 11.396623 10.316625 9.094550 31 C 8.909056 10.036473 10.125032 9.094840 7.838812 32 H 7.637104 8.050046 7.774000 7.037583 6.570074 33 H 8.969081 9.908907 9.949053 9.046335 8.012563 34 H 5.062162 5.946303 5.793376 4.686029 3.506333 35 H 6.794966 8.062273 8.387256 7.527023 6.153227 36 H 2.940853 4.260737 5.276832 5.282674 4.283712 37 H 1.085930 2.137003 3.392373 3.874571 3.402976 38 H 2.151543 1.085308 2.155649 3.407180 3.875543 39 H 3.874262 3.407509 2.155071 1.085331 2.151505 40 H 3.395989 3.875035 3.398654 2.147605 1.084773 41 H 8.203527 8.986745 8.615045 7.356531 6.386463 42 H 11.869514 12.856733 12.692715 11.501052 10.393558 43 H 10.994596 12.149079 12.260672 11.226639 9.971238 44 H 7.023106 8.176405 8.499209 7.738043 6.511353 45 H 5.323809 6.427746 6.746664 6.049092 4.863893 46 H 6.429828 7.408277 7.271898 6.102430 4.875217 47 H 6.816421 7.963575 8.094967 7.108535 5.797798 48 H 7.826396 8.919554 8.902340 7.776765 6.499692 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409854 1.387972 0.000000 29 C 2.824719 2.430121 1.388409 0.000000 30 C 2.443737 2.789182 2.387842 1.391753 0.000000 31 C 1.396329 2.383401 2.729624 2.396935 1.386203 32 H 5.571805 5.487098 6.306088 7.116213 7.182370 33 H 2.989829 3.377397 3.751523 3.807754 3.456960 34 H 3.193787 3.607937 4.995397 5.875832 5.633267 35 H 2.757395 4.045373 5.007752 5.056995 4.096276 36 H 7.272938 8.300293 9.595811 10.015766 9.188108 37 H 8.272596 9.085495 10.457597 11.096808 10.448953 38 H 9.987995 10.565868 11.951572 12.777781 12.312728 39 H 8.109242 8.148963 9.437338 10.568993 10.545722 40 H 5.865121 6.108287 7.455402 8.458080 8.290035 41 H 2.145097 1.082992 2.151097 3.407639 3.872056 42 H 3.909123 3.405643 2.147488 1.084666 2.166721 43 H 3.411420 3.873660 3.386637 2.167077 1.085047 44 H 2.710885 3.937362 4.861288 4.910193 3.989681 45 H 3.451604 4.469106 5.685091 6.099185 5.399092 46 H 3.329128 3.690630 4.798916 5.504829 5.269284 47 H 4.014904 4.757420 5.694924 6.019820 5.451159 48 H 2.667905 3.212620 3.980683 4.301597 3.905664 31 32 33 34 35 31 C 0.000000 32 H 6.463306 0.000000 33 H 3.023156 4.157392 0.000000 34 H 4.431269 4.799061 4.799993 0.000000 35 H 2.815211 7.094601 4.787616 3.516026 0.000000 36 H 7.817517 8.578061 8.520014 5.223976 5.213498 37 H 9.068536 8.101507 9.159082 5.588544 6.807640 38 H 10.966529 8.792504 10.750970 6.967064 8.935969 39 H 9.400959 7.095642 9.311190 4.981630 8.066619 40 H 7.091207 6.243632 7.425390 2.739114 5.604211 41 H 3.370408 5.085676 3.914708 3.164315 4.529163 42 H 3.392299 7.889439 4.569895 6.930148 6.067650 43 H 2.136286 7.998938 4.033342 6.554401 4.565228 44 H 2.766936 5.160445 2.733244 3.624073 2.602103 45 H 4.082581 4.580857 3.813146 2.537095 3.036760 46 H 4.264452 7.233900 6.100590 2.668742 3.062565 47 H 4.444775 8.478861 6.765479 3.927206 2.525928 48 H 3.092362 7.761315 5.618461 3.761686 2.483246 36 37 38 39 40 36 H 0.000000 37 H 2.330162 0.000000 38 H 4.730959 2.467679 0.000000 39 H 6.296683 4.959807 4.299664 0.000000 40 H 4.747262 4.296783 4.960291 2.483225 0.000000 41 H 8.202167 8.751373 10.024833 7.302039 5.425038 42 H 11.084188 12.181380 13.848966 11.546784 9.481081 43 H 9.694779 11.092215 13.061705 11.508334 9.207679 44 H 6.002015 7.021887 8.977942 8.264037 6.083259 45 H 4.754639 5.406518 7.239276 6.639385 4.575173 46 H 5.824385 6.875327 8.441259 6.322241 3.977097 47 H 5.435271 7.019180 8.906792 7.513835 5.112121 48 H 6.733193 8.117095 9.917807 8.033383 5.644281 41 42 43 44 45 41 H 0.000000 42 H 4.292208 0.000000 43 H 4.956566 2.528135 0.000000 44 H 4.423462 5.904981 4.471635 0.000000 45 H 4.544838 7.153991 6.046994 1.775759 0.000000 46 H 3.528960 6.471564 6.104573 4.764026 4.385189 47 H 4.924809 6.946418 6.032790 4.946508 4.832017 48 H 3.566270 5.209261 4.607257 4.432583 4.734059 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772246 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343102 0.0740533 0.0660917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2717025399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2173408307 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000088 -0.000009 0.000013 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001004 -0.000002360 -0.000002973 2 9 0.000002098 -0.000000855 -0.000002353 3 9 0.000000480 0.000001091 0.000000597 4 8 -0.000000018 0.000001110 -0.000000716 5 7 0.000003842 0.000000338 -0.000000839 6 7 -0.000003925 0.000001433 0.000001656 7 7 -0.000001840 0.000002083 -0.000000223 8 7 0.000000504 -0.000000818 -0.000001674 9 7 0.000001036 -0.000000047 0.000001582 10 6 0.000001384 0.000000327 0.000000420 11 6 -0.000002788 -0.000000509 0.000001368 12 6 -0.000002654 -0.000003661 -0.000001497 13 6 0.000000649 0.000004387 0.000002794 14 6 0.000002560 -0.000002236 0.000001414 15 6 0.000001414 -0.000001716 0.000001458 16 6 -0.000001686 0.000000732 -0.000001439 17 6 -0.000000128 -0.000000565 0.000000290 18 6 0.000000547 -0.000001042 -0.000001417 19 6 -0.000003448 0.000001570 -0.000002082 20 6 0.000001095 -0.000000130 -0.000000613 21 6 -0.000001533 -0.000000586 -0.000000265 22 6 0.000000971 -0.000000876 0.000000729 23 6 0.000001124 -0.000000298 0.000000452 24 6 -0.000000434 0.000000311 0.000000002 25 6 0.000000825 -0.000000317 0.000000398 26 6 0.000003522 -0.000000588 -0.000001637 27 6 -0.000001884 0.000000800 0.000001594 28 6 0.000003674 -0.000000980 0.000001537 29 6 -0.000000230 0.000000867 -0.000000775 30 6 -0.000000229 -0.000000364 0.000000660 31 6 -0.000001984 -0.000001070 0.000004034 32 1 -0.000001279 0.000001102 0.000000988 33 1 0.000000530 -0.000000240 0.000001934 34 1 -0.000001562 0.000001688 -0.000000586 35 1 -0.000002076 0.000000942 -0.000001439 36 1 -0.000000779 -0.000000925 -0.000000389 37 1 -0.000000821 -0.000000674 -0.000000473 38 1 -0.000001073 -0.000000300 -0.000000393 39 1 -0.000000453 0.000001132 0.000000899 40 1 -0.000000113 0.000000346 0.000000733 41 1 0.000000461 0.000001188 0.000000819 42 1 0.000000942 0.000001015 -0.000000703 43 1 0.000000076 0.000000381 -0.000000878 44 1 0.000000205 -0.000000930 0.000000573 45 1 -0.000000310 -0.000000327 -0.000000788 46 1 0.000000512 0.000000404 -0.000000495 47 1 0.000000857 -0.000000850 -0.000000930 48 1 0.000000934 0.000000016 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004387 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004039 RMS 0.000000890 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 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 DE= 6.02D-10 DEPred=-1.14D-11 R=-5.27D+01 Trust test=-5.27D+01 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00216 0.00276 0.00357 0.00369 Eigenvalues --- 0.00516 0.00826 0.00946 0.01285 0.01585 Eigenvalues --- 0.01777 0.01791 0.01930 0.01992 0.02052 Eigenvalues --- 0.02113 0.02137 0.02158 0.02166 0.02174 Eigenvalues --- 0.02202 0.02212 0.02224 0.02230 0.02255 Eigenvalues --- 0.02305 0.02313 0.02334 0.02359 0.02388 Eigenvalues --- 0.02501 0.02893 0.03384 0.03897 0.04469 Eigenvalues --- 0.04625 0.04795 0.05042 0.05402 0.05560 Eigenvalues --- 0.05629 0.05711 0.05804 0.06370 0.07160 Eigenvalues --- 0.07245 0.07775 0.08330 0.09042 0.11594 Eigenvalues --- 0.12571 0.13952 0.14218 0.15376 0.15609 Eigenvalues --- 0.15713 0.15914 0.15950 0.15977 0.15981 Eigenvalues --- 0.15990 0.16012 0.16054 0.16448 0.17098 Eigenvalues --- 0.18255 0.19486 0.20002 0.21435 0.21875 Eigenvalues --- 0.22034 0.22413 0.22696 0.22888 0.23282 Eigenvalues --- 0.23447 0.23854 0.24286 0.24422 0.24856 Eigenvalues --- 0.25022 0.25056 0.25187 0.25658 0.26687 Eigenvalues --- 0.26878 0.27811 0.28760 0.29837 0.30168 Eigenvalues --- 0.31798 0.33346 0.34090 0.35682 0.36919 Eigenvalues --- 0.37492 0.38477 0.39877 0.41168 0.42187 Eigenvalues --- 0.42809 0.43720 0.44863 0.45628 0.45738 Eigenvalues --- 0.46333 0.46822 0.47160 0.47317 0.47766 Eigenvalues --- 0.47909 0.48595 0.49193 0.49780 0.49799 Eigenvalues --- 0.49951 0.50254 0.51083 0.51490 0.51912 Eigenvalues --- 0.52308 0.53787 0.54997 0.56144 0.58679 Eigenvalues --- 0.59717 0.61414 0.61970 0.62445 0.63432 Eigenvalues --- 0.64785 0.64826 0.66552 0.67509 0.72922 Eigenvalues --- 0.74488 0.77834 1.37259 Eigenvalue 1 is 6.39D-07 Eigenvector: D76 D74 D75 D73 D19 1 -0.38093 -0.37799 -0.34770 -0.34477 0.19820 D16 D18 D15 D17 D14 1 0.19722 0.19703 0.19604 0.14819 0.14721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.12583222D-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 -0.98689. Iteration 1 RMS(Cart)= 0.00026407 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 3.28636 -0.00000 -0.00001 -0.00002 -0.00003 3.28632 R2 3.24381 0.00000 0.00000 0.00001 0.00001 3.24383 R3 2.56617 -0.00000 -0.00001 -0.00000 -0.00001 2.56616 R4 2.53480 -0.00000 -0.00000 0.00001 0.00001 2.53481 R5 2.64697 -0.00000 -0.00000 -0.00002 -0.00002 2.64695 R6 1.84223 -0.00000 -0.00000 -0.00002 -0.00002 1.84221 R7 2.54866 -0.00000 -0.00000 0.00002 0.00002 2.54868 R8 2.54756 -0.00000 -0.00001 0.00001 0.00000 2.54756 R9 2.71773 0.00000 0.00001 0.00001 0.00002 2.71775 R10 2.49634 0.00000 0.00000 0.00001 0.00001 2.49635 R11 2.56604 0.00000 0.00000 0.00001 0.00001 2.56605 R12 2.49023 -0.00000 0.00000 -0.00002 -0.00002 2.49020 R13 2.46123 -0.00000 0.00000 0.00001 0.00001 2.46124 R14 2.59959 -0.00000 -0.00000 -0.00001 -0.00001 2.59958 R15 2.19699 0.00000 0.00000 0.00001 0.00001 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 -0.00001 -0.00002 -0.00002 2.04271 R18 2.93837 -0.00000 -0.00002 0.00002 -0.00000 2.93836 R19 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.95481 0.00000 0.00001 -0.00001 -0.00000 2.95481 R22 2.87261 -0.00000 -0.00000 0.00001 0.00001 2.87261 R23 2.89666 0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.83741 -0.00000 -0.00001 -0.00001 -0.00002 2.83739 R25 2.06713 0.00000 0.00001 -0.00000 0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00001 -0.00001 2.06616 R28 2.06578 0.00000 0.00000 -0.00001 -0.00000 2.06577 R29 2.59151 0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 -0.00001 -0.00000 -0.00001 2.70246 R33 2.64938 0.00000 0.00000 -0.00001 -0.00001 2.64937 R34 2.64890 -0.00000 -0.00000 -0.00001 -0.00001 2.64889 R35 2.61865 0.00000 0.00000 0.00000 0.00001 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 -0.00000 -0.00000 -0.00001 2.05093 R39 2.64792 -0.00000 -0.00000 -0.00001 -0.00001 2.64791 R40 2.62031 -0.00000 -0.00000 -0.00001 -0.00001 2.62030 R41 2.05098 -0.00000 -0.00000 -0.00001 -0.00001 2.05096 R42 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R43 2.63510 -0.00000 -0.00001 -0.00001 -0.00001 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00001 -0.00001 2.63867 R45 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 -0.00000 -0.00001 -0.00001 2.04655 R47 2.62371 0.00000 0.00001 0.00000 0.00001 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61954 0.00000 0.00000 -0.00000 -0.00000 2.61954 R51 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56260 A2 1.86044 -0.00000 -0.00001 0.00003 0.00002 1.86045 A3 1.91552 0.00000 0.00000 -0.00001 -0.00000 1.91552 A4 2.10058 0.00000 0.00001 0.00002 0.00003 2.10060 A5 2.26118 -0.00000 -0.00001 -0.00001 -0.00002 2.26115 A6 1.78255 -0.00000 -0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 -0.00000 -0.00000 0.00001 0.00001 1.78329 A8 1.96359 -0.00000 0.00000 -0.00001 -0.00001 1.96358 A9 2.01515 -0.00000 -0.00000 -0.00001 -0.00001 2.01514 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00001 0.00001 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14362 -0.00000 0.00000 -0.00002 -0.00002 2.14361 A14 2.21139 -0.00000 -0.00000 0.00002 0.00001 2.21140 A15 1.94110 -0.00000 -0.00000 0.00001 0.00001 1.94112 A16 1.91278 0.00000 -0.00000 -0.00001 -0.00002 1.91276 A17 1.85838 0.00000 -0.00000 0.00001 0.00001 1.85839 A18 1.93055 0.00000 0.00001 -0.00003 -0.00003 1.93052 A19 1.91935 0.00000 -0.00000 0.00002 0.00002 1.91937 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 -0.00001 0.00001 -0.00000 1.92148 A22 1.92890 0.00000 -0.00000 -0.00001 -0.00001 1.92889 A23 1.86862 -0.00000 -0.00000 -0.00000 -0.00001 1.86861 A24 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A25 1.89897 0.00000 0.00002 -0.00002 0.00000 1.89897 A26 1.93039 -0.00000 -0.00001 0.00002 0.00001 1.93040 A27 1.93620 0.00000 0.00001 0.00000 0.00001 1.93621 A28 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91500 A29 1.89021 -0.00000 0.00000 0.00003 0.00003 1.89024 A30 1.91552 -0.00000 -0.00001 -0.00000 -0.00002 1.91550 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89461 0.00000 0.00001 -0.00001 -0.00001 1.89461 A33 1.91638 -0.00000 -0.00000 0.00001 0.00001 1.91640 A34 1.93361 0.00000 -0.00000 0.00001 0.00001 1.93362 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 -0.00001 -0.00001 1.89998 A37 1.89181 0.00000 0.00000 -0.00001 -0.00001 1.89181 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00001 0.00001 1.98110 A40 2.14704 0.00000 0.00001 0.00001 0.00002 2.14706 A41 2.15506 -0.00000 -0.00001 -0.00002 -0.00003 2.15503 A42 1.92694 -0.00000 -0.00000 -0.00001 -0.00001 1.92693 A43 2.11199 0.00000 -0.00000 0.00004 0.00003 2.11203 A44 2.24383 0.00000 0.00000 -0.00003 -0.00003 2.24380 A45 1.99046 -0.00000 -0.00000 0.00001 0.00001 1.99047 A46 2.08318 -0.00000 -0.00000 0.00001 0.00001 2.08320 A47 2.20945 0.00000 0.00000 -0.00002 -0.00002 2.20943 A48 2.11744 0.00000 0.00000 -0.00003 -0.00002 2.11741 A49 2.08920 -0.00000 -0.00000 0.00001 0.00000 2.08920 A50 2.07655 0.00000 0.00000 0.00002 0.00002 2.07657 A51 2.10785 -0.00000 -0.00000 -0.00001 -0.00001 2.10783 A52 2.09504 0.00000 0.00000 -0.00002 -0.00002 2.09501 A53 2.08006 0.00000 0.00000 0.00003 0.00003 2.08009 A54 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 -0.00000 -0.00000 -0.00000 -0.00001 2.10480 A56 2.08731 0.00000 0.00000 0.00001 0.00001 2.08732 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A58 2.09723 -0.00000 -0.00000 -0.00001 -0.00001 2.09723 A59 2.09226 0.00000 0.00000 0.00001 0.00001 2.09227 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 -0.00001 -0.00001 2.10648 A64 2.07896 -0.00000 -0.00000 -0.00001 -0.00001 2.07895 A65 2.09771 0.00000 0.00000 0.00002 0.00002 2.09774 A66 2.09785 -0.00000 -0.00000 0.00000 0.00000 2.09785 A67 2.13707 0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04737 0.00000 0.00001 -0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A70 2.08447 -0.00000 -0.00000 0.00001 0.00001 2.08447 A71 2.10392 0.00000 0.00000 -0.00001 -0.00001 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00001 2.07437 A73 2.07677 0.00000 0.00000 -0.00001 -0.00001 2.07677 A74 2.13204 -0.00000 -0.00000 0.00000 0.00000 2.13205 A75 2.06618 -0.00000 0.00000 -0.00001 -0.00001 2.06617 A76 2.09500 0.00000 0.00000 -0.00000 0.00000 2.09500 A77 2.12201 0.00000 -0.00000 0.00001 0.00001 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A79 2.12207 -0.00000 -0.00001 0.00001 0.00000 2.12207 A80 2.07939 0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00001 0.00000 0.00001 2.08528 A82 2.05352 -0.00000 0.00000 -0.00001 -0.00001 2.05351 A83 2.14434 -0.00000 -0.00001 0.00001 0.00000 2.14434 A84 3.14469 -0.00000 -0.00000 -0.00000 -0.00001 3.14468 A85 3.14224 -0.00000 -0.00000 -0.00003 -0.00003 3.14221 D1 -0.00080 0.00000 0.00001 0.00004 0.00005 -0.00075 D2 -3.14070 0.00000 -0.00001 0.00005 0.00004 -3.14066 D3 0.00841 -0.00000 -0.00001 -0.00005 -0.00007 0.00834 D4 -3.10462 -0.00000 -0.00001 0.00002 0.00001 -3.10461 D5 1.18926 -0.00000 0.00003 -0.00004 -0.00001 1.18925 D6 -0.92883 -0.00000 0.00003 -0.00005 -0.00002 -0.92884 D7 -3.03237 0.00000 0.00005 -0.00007 -0.00002 -3.03239 D8 0.01235 -0.00000 -0.00002 -0.00000 -0.00002 0.01233 D9 3.04805 -0.00000 0.00001 -0.00000 0.00001 3.04806 D10 -0.01517 0.00000 0.00001 0.00000 0.00002 -0.01516 D11 3.12938 0.00000 0.00001 0.00002 0.00003 3.12942 D12 -3.03819 -0.00000 -0.00002 -0.00000 -0.00003 -3.03822 D13 0.10636 -0.00000 -0.00003 0.00002 -0.00001 0.10635 D14 -1.58718 -0.00000 -0.00006 0.00013 0.00007 -1.58711 D15 2.55590 -0.00000 -0.00007 0.00017 0.00011 2.55601 D16 0.50363 -0.00000 -0.00006 0.00017 0.00011 0.50374 D17 1.42503 0.00000 -0.00002 0.00013 0.00012 1.42514 D18 -0.71507 0.00000 -0.00003 0.00018 0.00015 -0.71492 D19 -2.76734 -0.00000 -0.00003 0.00018 0.00015 -2.76719 D20 -0.00607 0.00000 0.00001 0.00000 0.00002 -0.00605 D21 3.12777 0.00000 0.00001 0.00000 0.00001 3.12778 D22 -0.00259 -0.00000 -0.00001 -0.00000 -0.00001 -0.00260 D23 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 -0.00000 0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 -0.00002 -0.00002 -3.13425 D26 -0.00713 -0.00000 -0.00001 -0.00001 -0.00002 -0.00715 D27 3.13276 0.00000 0.00001 -0.00002 -0.00001 3.13275 D28 0.01400 -0.00000 -0.00000 -0.00004 -0.00004 0.01397 D29 -3.14045 -0.00000 -0.00001 -0.00004 -0.00004 -3.14050 D30 0.88125 0.00000 0.00005 -0.00008 -0.00003 0.88122 D31 3.00772 0.00000 0.00004 -0.00008 -0.00004 3.00768 D32 -1.16149 0.00000 0.00004 -0.00006 -0.00002 -1.16151 D33 3.01108 -0.00000 0.00005 -0.00011 -0.00006 3.01102 D34 -1.14564 -0.00000 0.00005 -0.00011 -0.00007 -1.14571 D35 0.96833 0.00000 0.00005 -0.00010 -0.00005 0.96828 D36 -1.17296 0.00000 0.00005 -0.00012 -0.00007 -1.17302 D37 0.95351 0.00000 0.00005 -0.00012 -0.00007 0.95343 D38 3.06748 0.00000 0.00005 -0.00011 -0.00006 3.06743 D39 -1.02053 0.00000 -0.00001 -0.00002 -0.00003 -1.02055 D40 1.09890 -0.00000 -0.00002 -0.00003 -0.00005 1.09885 D41 -3.11899 -0.00000 -0.00001 -0.00004 -0.00005 -3.11904 D42 3.14064 0.00000 -0.00000 -0.00003 -0.00003 3.14061 D43 -1.02312 -0.00000 -0.00001 -0.00004 -0.00005 -1.02317 D44 1.04217 0.00000 -0.00001 -0.00004 -0.00005 1.04213 D45 1.04570 -0.00000 -0.00002 -0.00002 -0.00004 1.04566 D46 -3.11805 -0.00000 -0.00004 -0.00003 -0.00006 -3.11812 D47 -1.05276 -0.00000 -0.00003 -0.00003 -0.00006 -1.05282 D48 -0.04911 0.00000 0.00002 -0.00007 -0.00005 -0.04916 D49 3.13923 -0.00000 -0.00001 -0.00009 -0.00010 3.13913 D50 2.02706 -0.00000 0.00002 -0.00008 -0.00006 2.02701 D51 -1.06778 -0.00000 -0.00001 -0.00009 -0.00010 -1.06789 D52 -2.15171 0.00000 0.00003 -0.00007 -0.00004 -2.15174 D53 1.03663 0.00000 -0.00000 -0.00008 -0.00009 1.03655 D54 0.99812 -0.00000 -0.00003 -0.00001 -0.00003 0.99809 D55 3.09736 -0.00000 -0.00003 -0.00001 -0.00003 3.09733 D56 -1.08686 -0.00000 -0.00003 -0.00000 -0.00003 -1.08689 D57 -1.12101 0.00000 -0.00002 0.00001 -0.00001 -1.12102 D58 0.97824 0.00000 -0.00002 0.00001 -0.00001 0.97822 D59 3.07719 0.00000 -0.00002 0.00002 -0.00001 3.07718 D60 3.08380 0.00000 -0.00002 0.00003 0.00001 3.08380 D61 -1.10015 0.00000 -0.00002 0.00003 0.00001 -1.10014 D62 0.99881 0.00000 -0.00002 0.00003 0.00001 0.99882 D63 2.33915 0.00000 0.00001 -0.00005 -0.00003 2.33912 D64 -0.80059 -0.00000 -0.00001 -0.00003 -0.00004 -0.80063 D65 -1.81224 0.00000 0.00001 -0.00005 -0.00004 -1.81228 D66 1.33121 0.00000 -0.00001 -0.00004 -0.00005 1.33116 D67 0.27658 0.00000 0.00001 -0.00006 -0.00006 0.27653 D68 -2.86315 -0.00000 -0.00002 -0.00005 -0.00007 -2.86322 D69 -0.01430 0.00000 0.00001 0.00006 0.00007 -0.01422 D70 3.14126 0.00000 0.00002 0.00006 0.00008 3.14134 D71 3.09599 0.00000 0.00001 -0.00002 -0.00001 3.09598 D72 -0.03164 0.00000 0.00002 -0.00002 -0.00000 -0.03164 D73 2.84874 0.00000 0.00003 -0.00032 -0.00029 2.84845 D74 -0.29229 -0.00000 0.00002 -0.00035 -0.00033 -0.29262 D75 -0.30748 0.00000 0.00002 -0.00032 -0.00030 -0.30778 D76 2.83467 -0.00000 0.00001 -0.00035 -0.00034 2.83433 D77 3.12864 -0.00000 -0.00001 -0.00004 -0.00005 3.12859 D78 -0.03685 -0.00000 -0.00001 -0.00005 -0.00006 -0.03691 D79 -0.01351 0.00000 0.00000 -0.00001 -0.00001 -0.01352 D80 3.10419 0.00000 0.00000 -0.00002 -0.00002 3.10418 D81 -3.13202 0.00000 0.00002 0.00003 0.00004 -3.13198 D82 0.00311 0.00000 0.00001 0.00004 0.00005 0.00317 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13793 -0.00000 -0.00000 0.00001 0.00001 -3.13792 D85 0.00700 -0.00000 -0.00000 0.00001 0.00000 0.00700 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 -0.00000 0.00002 0.00001 -3.11089 D88 0.01945 0.00000 0.00000 0.00001 0.00001 0.01946 D89 3.14119 0.00000 0.00001 -0.00001 0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D91 0.01071 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 -0.00000 -0.00000 0.00001 0.00000 -3.12742 D93 3.13866 -0.00000 -0.00001 -0.00000 -0.00001 3.13866 D94 -0.00083 -0.00000 -0.00001 0.00001 -0.00000 -0.00083 D95 -0.00639 -0.00000 -0.00000 -0.00001 -0.00001 -0.00640 D96 3.13730 -0.00000 -0.00000 0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 0.00001 0.00001 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00001 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00413 0.00000 0.00001 -0.00001 -0.00001 0.00412 D101 -3.09794 -0.00000 -0.00003 -0.00002 -0.00005 -3.09799 D102 0.02887 -0.00000 -0.00003 -0.00002 -0.00005 0.02882 D103 -0.00074 -0.00000 -0.00000 -0.00000 -0.00001 -0.00075 D104 3.12607 -0.00000 -0.00000 -0.00000 -0.00001 3.12606 D105 -0.03501 0.00000 0.00003 0.00003 0.00006 -0.03495 D106 3.09505 0.00000 0.00004 0.00003 0.00007 3.09511 D107 -3.13114 -0.00000 0.00000 0.00002 0.00002 -3.13112 D108 -0.00108 0.00000 0.00001 0.00001 0.00002 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00001 3.14143 D110 0.00224 -0.00000 -0.00000 -0.00001 -0.00001 0.00223 D111 0.01478 0.00000 0.00001 0.00000 0.00001 0.01479 D112 -3.12440 -0.00000 -0.00000 -0.00001 -0.00001 -3.12442 D113 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 -0.00001 0.00001 0.00000 -0.00147 D115 -0.00186 0.00000 0.00001 0.00002 0.00002 -0.00184 D116 3.13771 0.00000 0.00000 0.00003 0.00003 3.13773 D117 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 D118 3.14155 -0.00000 -0.00001 -0.00001 -0.00002 3.14153 D119 -3.13950 0.00000 0.00000 -0.00002 -0.00002 -3.13951 D120 0.00202 -0.00000 -0.00000 -0.00002 -0.00002 0.00199 D121 3.13170 0.00000 0.00000 -0.00001 -0.00001 3.13169 D122 0.00144 -0.00000 -0.00000 -0.00001 -0.00001 0.00143 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001580 0.000006 NO RMS Displacement 0.000264 0.000004 NO Predicted change in Energy=-6.908698D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998007 7.959855 6.679559 2 9 0 -2.064978 10.775267 2.822889 3 9 0 2.420119 9.555111 0.018386 4 8 0 1.044826 8.400374 4.454282 5 7 0 1.092462 11.115174 5.123370 6 7 0 2.056351 10.808943 6.015636 7 7 0 2.800291 12.353953 4.535554 8 7 0 -0.522604 7.364128 6.467330 9 7 0 3.819436 4.316823 11.938753 10 6 0 3.054134 11.580055 5.622072 11 6 0 1.557219 12.026636 4.245511 12 6 0 -0.153954 10.397692 5.124992 13 6 0 -0.095339 9.165712 4.178127 14 6 0 -1.388811 8.304619 4.352342 15 6 0 -1.360890 7.081289 3.429141 16 6 0 -1.512503 7.859428 5.780961 17 6 0 -2.201409 7.289129 8.044160 18 6 0 -0.883834 7.042051 7.755025 19 6 0 3.024847 4.784519 11.230569 20 6 0 0.118582 6.472693 8.662122 21 6 0 -0.082852 6.450645 10.049386 22 6 0 0.864926 5.896106 10.894647 23 6 0 2.044308 5.357172 10.361232 24 6 0 2.260859 5.384978 8.977131 25 6 0 1.304504 5.938545 8.139507 26 6 0 0.032418 9.655137 2.744632 27 6 0 1.175356 9.360497 2.002129 28 6 0 1.310981 9.852825 0.711516 29 6 0 0.338047 10.644818 0.116676 30 6 0 -0.807337 10.946456 0.847494 31 6 0 -0.939740 10.450992 2.135337 32 1 0 4.000487 11.588787 6.144725 33 1 0 0.960522 12.413226 3.431283 34 1 0 0.909686 8.007691 5.336256 35 1 0 -2.252759 8.928804 4.106247 36 1 0 -2.738729 7.090579 8.960669 37 1 0 -0.979365 6.891005 10.475525 38 1 0 0.707878 5.884060 11.968461 39 1 0 3.177094 4.970199 8.569213 40 1 0 1.464175 5.957570 7.066719 41 1 0 1.957940 8.757996 2.446444 42 1 0 0.481302 11.014155 -0.893061 43 1 0 -1.600227 11.560732 0.433588 44 1 0 -0.963155 11.069113 4.832252 45 1 0 -0.321467 10.070339 6.152858 46 1 0 -0.468256 6.485589 3.631273 47 1 0 -2.245041 6.457251 3.585014 48 1 0 -1.336857 7.394294 2.382027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865285 0.000000 3 F 8.733393 5.428638 0.000000 4 O 4.635776 4.239392 4.785606 0.000000 5 N 5.395340 3.921375 5.500667 2.796442 0.000000 6 N 5.839917 5.213456 6.137705 3.043388 1.348703 7 N 7.584531 5.394100 5.327556 4.326551 2.190156 8 N 2.554908 5.224628 7.419494 2.753725 4.299420 9 N 9.349243 12.626829 13.095529 8.966111 10.005169 10 C 7.131097 5.889688 5.991967 3.938454 2.076771 11 C 6.573689 4.087798 4.972084 3.668230 1.348110 12 C 4.055659 3.015669 5.780416 2.424088 1.438171 13 C 4.017056 2.882155 4.876741 1.400707 2.470781 14 C 2.850318 2.983376 5.903800 2.437653 3.827586 15 C 3.743962 3.809036 5.661190 2.928886 5.016132 16 C 1.739048 4.190171 7.179702 2.931319 4.221155 17 C 1.716560 6.279606 9.534476 4.965897 5.832599 18 C 2.543367 6.297457 8.779929 4.057052 5.236571 19 C 8.189581 11.510190 12.199889 7.931769 9.006064 20 C 3.981876 7.574743 9.461107 4.720148 5.918094 21 C 4.704421 8.651788 10.794606 6.031441 6.885116 22 C 6.078509 9.876428 11.580154 6.912453 7.784476 23 C 6.764142 10.152271 11.168634 6.719531 7.841925 24 C 6.290032 9.254339 9.883040 5.570234 7.003697 25 C 4.972801 7.938118 8.959729 4.439472 5.994959 26 C 5.247963 2.379051 3.625402 2.349959 2.985598 27 C 6.423170 3.629736 2.350009 2.636652 3.581608 28 C 7.600543 4.087284 1.341361 4.023525 4.594098 29 C 7.836435 3.621482 2.352052 4.934764 5.085013 30 C 6.908821 2.348010 3.611057 4.787689 4.681968 31 C 5.576036 1.357955 4.070963 3.677097 3.674142 32 H 7.901526 6.963209 6.645708 4.664708 3.118347 33 H 6.786292 3.493810 4.684774 4.142054 2.136704 34 H 4.132410 4.777564 5.740702 0.974855 3.120125 35 H 2.848894 2.256478 6.240084 3.357742 4.123743 36 H 2.454858 7.190495 10.613767 6.028132 6.752796 37 H 4.430204 8.650369 11.313960 6.529234 7.126123 38 H 6.783435 10.735648 12.617951 7.931473 8.623673 39 H 7.116229 9.705585 9.731961 5.765876 7.347125 40 H 4.906130 7.326338 7.970892 3.601107 5.524098 41 H 6.566408 4.516078 2.597011 2.234521 3.670324 42 H 8.875749 4.510974 2.592017 5.978586 6.048236 43 H 7.343858 2.557676 4.511994 5.757617 5.426155 44 H 4.149777 2.310390 6.075529 3.361103 2.076640 45 H 3.448974 3.824324 6.738954 2.746033 2.037332 46 H 4.226719 4.648047 5.551363 2.575493 5.108352 47 H 3.521504 4.388453 6.639374 3.918493 5.933103 48 H 4.641989 3.486473 4.936678 3.313435 5.221255 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326868 6.298551 0.000000 9 N 8.963225 10.974583 7.620752 0.000000 10 C 1.321014 1.357893 5.592992 9.656122 0.000000 11 C 2.205732 1.317760 5.567865 11.124065 2.082093 12 C 2.418227 3.591929 3.337706 9.959525 3.454982 13 C 3.272067 4.321725 2.944267 9.953115 4.222939 14 C 4.572453 5.829172 2.471439 10.029057 5.663961 15 C 5.680045 6.807391 3.164382 10.338837 6.673851 16 C 4.635886 6.352321 1.302431 8.882457 5.892579 17 C 5.884940 7.935979 2.304431 7.762282 7.204116 18 C 5.085237 7.221777 1.375638 6.859388 6.375780 19 C 8.026655 10.107917 6.475125 1.162598 8.811096 20 C 5.437086 7.668725 2.454158 5.392625 6.629066 21 C 6.312059 8.576939 3.722762 4.832262 7.466769 22 C 7.025682 9.267550 4.866360 3.509049 8.056051 23 C 6.971811 9.135917 5.077340 2.592678 7.886930 24 C 6.183176 8.281618 4.238373 3.513022 7.089760 25 C 5.366272 7.508882 2.857759 4.836232 6.420695 26 C 4.015849 4.260532 4.406274 11.285875 4.595186 27 C 4.356879 4.244931 5.177507 11.452786 4.643300 28 C 5.440904 4.805930 6.533379 12.766774 5.489578 29 C 6.146319 5.339501 7.199614 13.853703 6.209764 30 C 5.910103 5.347693 6.670584 13.724980 6.173249 31 C 4.915426 4.834267 5.335625 12.505389 5.420621 32 H 2.098686 2.148344 6.197594 9.299731 1.081123 33 H 3.233179 2.146551 6.075412 12.087273 3.142760 34 H 3.102162 4.806819 1.935188 8.104450 4.176378 35 H 5.074359 6.119580 3.319090 10.931151 6.122906 36 H 6.744794 8.829807 3.347056 7.718305 8.053502 37 H 6.667565 8.911389 4.061786 5.638789 7.862081 38 H 7.842766 10.074017 5.828133 3.484094 8.844543 39 H 6.470530 8.422126 4.882272 3.491891 7.238161 40 H 4.999127 7.007547 2.506983 5.654734 6.018913 41 H 4.117670 4.243212 4.925798 10.643924 4.387514 42 H 7.088934 6.053316 8.276827 14.854387 7.027564 43 H 6.715282 6.067940 7.428243 14.636112 6.970209 44 H 3.253538 3.987778 4.073632 10.907289 4.125953 45 H 2.493669 4.192367 2.731835 9.150224 3.735727 46 H 5.545288 6.777818 2.969512 9.596983 6.505698 47 H 6.583853 7.818568 3.478068 10.542498 7.646829 48 H 6.031319 6.808222 4.165767 11.286682 6.877448 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304599 1.554916 0.000000 14 C 4.748043 2.550061 1.563618 0.000000 15 C 5.799852 3.915499 2.550965 1.532846 0.000000 16 C 5.398743 2.952750 2.506752 1.501481 2.481843 17 C 7.141498 4.730410 4.785740 3.914212 4.695537 18 C 6.566698 4.325520 4.233894 3.664332 4.352286 19 C 10.168247 8.882036 8.869462 8.898398 9.239704 20 C 7.240333 5.290669 5.234914 4.919592 5.472049 21 C 8.213798 6.311409 6.468649 6.131806 6.771908 22 C 9.070484 7.388593 7.531538 7.326801 7.879891 23 C 9.062067 7.593247 7.570591 7.522001 7.913396 24 C 8.185045 6.767392 6.547981 6.575186 6.839206 25 C 7.231316 5.576593 5.297801 5.214870 5.531522 26 C 3.194004 2.500447 1.520121 2.535453 3.005754 27 C 3.505265 3.548959 2.527366 3.635015 3.696445 28 C 4.156346 4.682060 3.803584 4.789722 4.712303 29 C 4.521402 5.038488 4.344072 5.138038 5.153402 30 C 4.278368 4.361770 3.843320 4.427344 4.680902 31 C 3.629089 3.091656 2.556941 3.118284 3.634033 32 H 3.125426 4.440489 5.149232 6.560711 7.512410 33 H 1.080956 2.858861 3.495564 4.821656 5.815369 34 H 4.214374 2.624512 1.921549 2.517805 3.106578 35 H 4.912422 2.756892 2.171578 1.093881 2.160373 36 H 8.065516 5.685990 5.845203 4.953065 5.700555 37 H 8.462981 6.450299 6.753740 6.297564 7.059270 38 H 9.904373 8.243100 8.491390 8.261990 8.867534 39 H 8.432776 7.239905 6.898753 7.053215 7.174284 40 H 6.693388 5.109141 4.590013 4.584322 4.740856 41 H 3.752497 3.784616 2.716784 3.877981 3.845995 42 H 5.346740 6.082806 5.428278 6.192993 6.127197 43 H 4.971648 5.045160 4.692801 5.099373 5.394074 44 H 2.759239 1.091472 2.191785 2.837943 4.246134 45 H 3.315801 1.091664 2.183815 2.738402 4.175339 46 H 5.931530 4.199349 2.760648 2.162460 1.092022 47 H 6.775802 4.719243 3.508385 2.175935 1.093363 48 H 5.771208 4.235978 2.811630 2.171067 1.093160 16 17 18 19 20 16 C 0.000000 17 C 2.433496 0.000000 18 C 2.227164 1.371367 0.000000 19 C 7.729221 6.613624 5.696811 0.000000 20 C 3.589508 2.535903 1.466913 4.230039 0.000000 21 C 4.716781 3.035172 2.501085 3.718732 1.401985 22 C 5.971314 4.412278 3.772079 2.452291 2.423561 23 C 6.315938 5.208396 4.266749 1.430083 2.799961 24 C 5.529618 4.940451 3.758794 2.454020 2.423160 25 C 4.145849 3.758270 2.480802 3.721025 1.401732 26 C 3.851058 6.218760 5.724664 10.231749 6.719529 27 C 4.874153 7.224905 6.535386 10.465386 7.335646 28 C 6.135549 8.525086 7.894852 11.801506 8.721195 29 C 6.577770 8.975215 8.533305 12.848370 9.512068 30 C 5.862260 8.192160 7.934999 12.667413 9.052088 31 C 4.509416 6.819338 6.573043 11.425853 7.716594 32 H 6.665846 7.781929 6.864580 8.550774 6.897890 33 H 5.689808 7.585039 7.137640 11.103489 7.959929 34 H 2.467133 4.186643 3.162217 7.043129 3.747459 35 H 2.120426 4.265950 4.329823 9.786940 5.693131 36 H 3.493609 1.080798 2.212819 6.609779 2.938561 37 H 4.822967 2.750168 2.726364 4.587057 2.160764 38 H 6.864207 5.083140 4.650542 2.668674 3.409639 39 H 6.173680 5.880596 4.631049 2.672166 3.408903 40 H 3.759103 4.020565 2.676381 4.598847 2.149717 41 H 4.895958 7.126863 6.261085 9.699880 6.873173 42 H 7.646576 10.047222 9.614083 13.865799 10.585743 43 H 6.503979 8.748075 8.633373 13.560353 9.826048 44 H 3.391741 5.112524 4.976557 9.815231 6.079896 45 H 2.538701 3.853094 3.471847 8.057348 4.408299 46 H 2.756636 4.808645 4.181828 8.534912 5.064977 47 H 2.706454 4.536288 4.425366 9.435268 5.600355 48 H 3.435106 5.728723 5.403556 10.204513 6.512085 21 22 23 24 25 21 C 0.000000 22 C 1.385735 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788971 2.426262 1.401214 0.000000 25 C 2.415500 2.790309 2.412751 1.386602 0.000000 26 C 7.977561 9.013663 8.974007 7.876818 6.673525 27 C 8.649201 9.548573 9.308936 8.101465 7.028076 28 C 10.035607 10.933926 10.670786 9.443745 8.396230 29 C 10.790132 11.789508 11.654246 10.481927 9.351409 30 C 10.267035 11.368719 11.396630 10.316727 9.094641 31 C 8.908939 10.036399 10.125062 9.094970 7.838933 32 H 7.636788 8.049851 7.774226 7.038186 6.570594 33 H 8.968850 9.908773 9.949205 9.046744 8.012939 34 H 5.061927 5.946133 5.793358 4.686178 3.506488 35 H 6.794900 8.062232 8.387262 7.527082 6.153288 36 H 2.940834 4.260676 5.276715 5.282540 4.283600 37 H 1.085931 2.137030 3.392389 3.874578 3.402972 38 H 2.151540 1.085305 2.155654 3.407182 3.875542 39 H 3.874259 3.407502 2.155060 1.085323 2.151496 40 H 3.395985 3.875036 3.398653 2.147613 1.084772 41 H 8.203257 8.986502 8.614925 7.356554 6.386489 42 H 11.869331 12.856579 12.692657 11.501093 10.393592 43 H 10.994498 12.149021 12.260706 11.226756 9.971341 44 H 7.023081 8.176461 8.499454 7.738455 6.511754 45 H 5.323724 6.427775 6.746943 6.049589 4.864388 46 H 6.429769 7.408202 7.271771 6.102263 4.875049 47 H 6.816392 7.963511 8.094802 7.108293 5.797563 48 H 7.826327 8.919479 8.902238 7.776652 6.499582 26 27 28 29 30 26 C 0.000000 27 C 1.394429 0.000000 28 C 2.409847 1.387971 0.000000 29 C 2.824717 2.430123 1.388412 0.000000 30 C 2.443732 2.789179 2.387842 1.391756 0.000000 31 C 1.396323 2.383392 2.729619 2.396936 1.386202 32 H 5.571823 5.487053 6.306090 7.116314 7.182508 33 H 2.989970 3.377542 3.751748 3.808065 3.457269 34 H 3.193775 3.607918 4.995376 5.875817 5.633249 35 H 2.757461 4.045447 5.007819 5.057040 4.096295 36 H 7.272918 8.300234 9.595764 10.015756 9.188127 37 H 8.272293 9.085134 10.457243 11.096505 10.448696 38 H 9.987808 10.565602 11.951303 12.777574 12.312581 39 H 8.109463 8.149127 9.437469 10.569148 10.545913 40 H 5.865353 6.108470 7.455541 8.458224 8.290206 41 H 2.145091 1.082987 2.151089 3.407634 3.872048 42 H 3.909122 3.405645 2.147491 1.084666 2.166727 43 H 3.411414 3.873657 3.386639 2.167081 1.085048 44 H 2.710839 3.937283 4.861226 4.910174 3.989689 45 H 3.451613 4.469106 5.685104 6.099219 5.399124 46 H 3.329091 3.690619 4.798848 5.504698 5.269130 47 H 4.014915 4.757466 5.694928 6.019754 5.451052 48 H 2.667922 3.212708 3.980707 4.301514 3.905514 31 32 33 34 35 31 C 0.000000 32 H 6.463406 0.000000 33 H 3.023381 4.157386 0.000000 34 H 4.431250 4.799054 4.800026 0.000000 35 H 2.815237 7.094645 4.787687 3.516024 0.000000 36 H 7.817537 8.577905 8.519926 5.223829 5.213507 37 H 9.068285 8.100858 9.158571 5.588164 6.807485 38 H 10.966396 8.792103 10.750686 6.966827 8.935897 39 H 9.401180 7.096606 9.311830 4.981918 8.066717 40 H 7.091416 6.244482 7.426005 2.739517 5.604304 41 H 3.370397 5.085535 3.914775 3.164303 4.529250 42 H 3.392301 7.889569 4.570230 6.930132 6.067689 43 H 2.136286 7.999117 4.033653 6.554382 4.565223 44 H 2.766942 5.160464 2.733109 3.624066 2.602131 45 H 4.082601 4.580942 3.813081 2.537142 3.036710 46 H 4.264334 7.233930 6.100679 2.668799 3.062572 47 H 4.444698 8.478880 6.765568 3.927215 2.525929 48 H 3.092242 7.761373 5.618591 3.761739 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.330232 0.000000 38 H 4.730920 2.467709 0.000000 39 H 6.296524 4.959806 4.299658 0.000000 40 H 4.747121 4.296760 4.960289 2.483240 0.000000 41 H 8.202080 8.750974 10.024519 7.302195 5.425231 42 H 11.084180 12.181077 13.848753 11.546919 9.481201 43 H 9.694822 11.091993 13.061595 11.508533 9.207845 44 H 6.002102 7.021636 8.977896 8.264581 6.083802 45 H 4.754569 5.406148 7.239179 6.640040 4.575863 46 H 5.824391 6.875273 8.441199 6.322044 3.976856 47 H 5.435301 7.019203 8.906765 7.513529 5.111775 48 H 6.733203 8.117007 9.917735 8.033260 5.644138 41 42 43 44 45 41 H 0.000000 42 H 4.292202 0.000000 43 H 4.956559 2.528144 0.000000 44 H 4.423363 5.904971 4.471665 0.000000 45 H 4.544826 7.154034 6.047028 1.775758 0.000000 46 H 3.529034 6.471411 6.104394 4.764029 4.385245 47 H 4.924918 6.946328 6.032644 4.946524 4.832015 48 H 3.566443 5.209155 4.607058 4.432556 4.734068 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772238 1.774832 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343059 0.0740524 0.0660925 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2694057878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2150443550 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000261 0.000083 -0.000146 Rot= 1.000000 -0.000005 0.000004 -0.000006 Ang= -0.00 deg. B after Tr= 0.000184 0.000086 -0.000153 Rot= 1.000000 -0.000005 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(RAPFD) = -1794.24254068 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001766 0.000005389 2 9 -0.000000532 -0.000000748 0.000001453 3 9 -0.000001611 0.000001738 0.000003091 4 8 0.000008597 0.000004934 -0.000013901 5 7 0.000002477 -0.000002641 0.000003376 6 7 -0.000005710 0.000002425 -0.000005462 7 7 0.000012328 0.000004954 0.000002956 8 7 -0.000002743 -0.000003113 0.000002509 9 7 -0.000004913 0.000003601 -0.000002702 10 6 -0.000009874 -0.000001166 -0.000001192 11 6 -0.000008838 -0.000008030 0.000006583 12 6 0.000001091 0.000000302 0.000000151 13 6 0.000005274 0.000006369 0.000000225 14 6 -0.000002808 -0.000002333 -0.000002193 15 6 0.000003445 -0.000001382 -0.000000806 16 6 0.000005570 -0.000003995 0.000000059 17 6 -0.000001866 -0.000005121 -0.000002703 18 6 0.000002271 0.000003196 0.000001000 19 6 0.000005126 -0.000003691 0.000003800 20 6 -0.000004683 0.000000873 -0.000002842 21 6 0.000001344 -0.000002205 0.000001588 22 6 -0.000002668 0.000001325 -0.000001813 23 6 -0.000001786 0.000000923 0.000004444 24 6 -0.000001069 0.000000531 -0.000000081 25 6 -0.000001348 0.000003429 -0.000002031 26 6 -0.000001354 -0.000003517 0.000004644 27 6 0.000002410 0.000001520 -0.000002078 28 6 0.000002853 -0.000000080 -0.000003499 29 6 -0.000000449 -0.000000411 0.000002324 30 6 0.000003082 0.000000275 -0.000002588 31 6 -0.000002766 0.000002959 -0.000000277 32 1 -0.000000714 0.000001462 0.000001132 33 1 -0.000002932 0.000002983 -0.000005836 34 1 -0.000003088 -0.000005343 0.000010408 35 1 0.000000756 0.000001265 -0.000002582 36 1 -0.000002482 -0.000000633 -0.000002833 37 1 0.000001166 -0.000001842 0.000001393 38 1 -0.000000055 -0.000000743 0.000001626 39 1 0.000004132 -0.000000915 -0.000001191 40 1 0.000001375 -0.000000368 -0.000000597 41 1 0.000002096 -0.000001361 0.000002409 42 1 0.000000965 0.000001567 -0.000000396 43 1 0.000000112 -0.000000122 -0.000000976 44 1 -0.000001475 0.000001291 0.000001809 45 1 0.000000344 -0.000001104 -0.000001278 46 1 0.000001434 0.000001357 0.000000927 47 1 -0.000001211 -0.000001038 -0.000000224 48 1 0.000000598 0.000000856 -0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013901 RMS 0.000003475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012005 RMS 0.000002275 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 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= 3.32D-09 DEPred=-6.91D-10 R=-4.81D+00 Trust test=-4.81D+00 RLast= 8.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00000 0.00213 0.00288 0.00342 0.00407 Eigenvalues --- 0.00509 0.00810 0.00949 0.01380 0.01562 Eigenvalues --- 0.01729 0.01806 0.01931 0.02019 0.02073 Eigenvalues --- 0.02118 0.02150 0.02160 0.02171 0.02173 Eigenvalues --- 0.02199 0.02215 0.02226 0.02247 0.02259 Eigenvalues --- 0.02310 0.02314 0.02353 0.02378 0.02387 Eigenvalues --- 0.02501 0.02876 0.03464 0.04092 0.04513 Eigenvalues --- 0.04649 0.04853 0.05166 0.05304 0.05485 Eigenvalues --- 0.05575 0.05711 0.05842 0.06767 0.06948 Eigenvalues --- 0.07270 0.07727 0.08228 0.08981 0.12406 Eigenvalues --- 0.13304 0.13915 0.14659 0.14897 0.15583 Eigenvalues --- 0.15735 0.15916 0.15945 0.15960 0.15983 Eigenvalues --- 0.15995 0.16012 0.16043 0.16305 0.17037 Eigenvalues --- 0.18209 0.19338 0.19924 0.21784 0.22002 Eigenvalues --- 0.22294 0.22582 0.22668 0.22755 0.23197 Eigenvalues --- 0.23444 0.23857 0.24146 0.24194 0.24828 Eigenvalues --- 0.25043 0.25061 0.25570 0.25693 0.26807 Eigenvalues --- 0.27560 0.28092 0.29044 0.29845 0.30096 Eigenvalues --- 0.32279 0.33181 0.34190 0.36698 0.37068 Eigenvalues --- 0.37989 0.39017 0.39841 0.41299 0.42197 Eigenvalues --- 0.42799 0.43857 0.45351 0.45570 0.45947 Eigenvalues --- 0.46380 0.46621 0.46980 0.47265 0.47636 Eigenvalues --- 0.47797 0.48694 0.49069 0.49306 0.49790 Eigenvalues --- 0.49859 0.50296 0.51001 0.51467 0.51768 Eigenvalues --- 0.52327 0.53599 0.54993 0.56051 0.58763 Eigenvalues --- 0.59691 0.61399 0.62048 0.62431 0.63402 Eigenvalues --- 0.64598 0.64809 0.66468 0.67443 0.72684 Eigenvalues --- 0.74692 0.77841 1.37479 Eigenvalue 1 is 1.12D-06 Eigenvector: D75 D76 D73 D74 D65 1 -0.33573 -0.31716 -0.31146 -0.29289 -0.27775 D63 D67 D66 D64 D68 1 -0.27472 -0.26225 -0.19630 -0.19328 -0.18080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.91612891D-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: -0.24033 1.24033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00583931 RMS(Int)= 0.00001409 Iteration 2 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00000 0.00004 -0.00010 -0.00006 3.28626 R2 3.24383 -0.00000 -0.00002 0.00005 0.00003 3.24386 R3 2.56616 0.00000 0.00001 -0.00028 -0.00027 2.56589 R4 2.53481 -0.00000 -0.00001 -0.00004 -0.00005 2.53476 R5 2.64695 0.00000 0.00002 -0.00000 0.00002 2.64697 R6 1.84221 0.00001 0.00003 0.00019 0.00022 1.84243 R7 2.54868 -0.00001 -0.00002 0.00004 0.00002 2.54870 R8 2.54756 -0.00000 -0.00000 -0.00019 -0.00019 2.54737 R9 2.71775 -0.00001 -0.00002 0.00032 0.00029 2.71804 R10 2.49635 -0.00000 -0.00001 0.00020 0.00019 2.49654 R11 2.56605 -0.00000 -0.00001 -0.00003 -0.00005 2.56600 R12 2.49020 0.00001 0.00003 -0.00009 -0.00006 2.49015 R13 2.46124 0.00000 -0.00001 -0.00010 -0.00011 2.46112 R14 2.59958 0.00000 0.00001 0.00012 0.00013 2.59971 R15 2.19699 -0.00001 -0.00001 0.00007 0.00006 2.19706 R16 2.04303 0.00000 0.00000 -0.00005 -0.00005 2.04298 R17 2.04271 0.00001 0.00003 -0.00024 -0.00022 2.04249 R18 2.93836 -0.00000 0.00001 -0.00058 -0.00057 2.93780 R19 2.06258 0.00000 0.00001 -0.00011 -0.00011 2.06248 R20 2.06295 -0.00000 -0.00000 -0.00008 -0.00008 2.06286 R21 2.95481 0.00000 0.00000 -0.00017 -0.00017 2.95464 R22 2.87261 -0.00000 -0.00001 -0.00020 -0.00021 2.87240 R23 2.89666 -0.00000 -0.00000 0.00007 0.00007 2.89673 R24 2.83739 0.00001 0.00003 -0.00017 -0.00015 2.83724 R25 2.06714 0.00000 -0.00001 0.00026 0.00025 2.06739 R26 2.06362 -0.00000 0.00000 -0.00003 -0.00003 2.06359 R27 2.06616 0.00000 0.00001 -0.00002 -0.00001 2.06615 R28 2.06577 0.00000 0.00001 0.00002 0.00003 2.06580 R29 2.59151 0.00000 0.00000 0.00003 0.00004 2.59155 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 -0.00003 -0.00003 2.77203 R32 2.70246 0.00000 0.00001 -0.00014 -0.00014 2.70233 R33 2.64937 0.00000 0.00001 0.00008 0.00009 2.64945 R34 2.64889 0.00000 0.00001 -0.00009 -0.00008 2.64881 R35 2.61866 -0.00000 -0.00001 0.00004 0.00003 2.61869 R36 2.05211 -0.00000 -0.00000 -0.00002 -0.00003 2.05209 R37 2.64961 -0.00000 0.00000 0.00007 0.00007 2.64969 R38 2.05093 0.00000 0.00001 -0.00003 -0.00002 2.05091 R39 2.64791 0.00000 0.00001 -0.00006 -0.00005 2.64786 R40 2.62030 0.00000 0.00001 -0.00010 -0.00008 2.62021 R41 2.05096 0.00000 0.00002 -0.00012 -0.00010 2.05086 R42 2.04992 0.00000 0.00000 -0.00013 -0.00013 2.04979 R43 2.63509 0.00000 0.00002 -0.00020 -0.00018 2.63491 R44 2.63867 0.00000 0.00001 -0.00011 -0.00010 2.63857 R45 2.62288 0.00000 0.00000 0.00001 0.00002 2.62290 R46 2.04655 0.00000 0.00001 -0.00004 -0.00003 2.04652 R47 2.62372 0.00000 -0.00001 0.00017 0.00016 2.62388 R48 2.63004 -0.00000 -0.00001 0.00009 0.00008 2.63012 R49 2.04972 0.00000 0.00000 0.00006 0.00006 2.04978 R50 2.61954 0.00000 0.00000 0.00004 0.00004 2.61958 R51 2.05044 0.00000 -0.00000 0.00001 0.00001 2.05045 A1 1.56260 0.00000 -0.00000 0.00002 0.00002 1.56261 A2 1.86045 -0.00000 -0.00002 -0.00091 -0.00093 1.85952 A3 1.91552 0.00000 0.00000 0.00010 0.00010 1.91562 A4 2.10060 -0.00000 -0.00004 0.00013 0.00009 2.10070 A5 2.26115 0.00000 0.00003 -0.00002 0.00001 2.26117 A6 1.78254 0.00000 0.00000 -0.00013 -0.00012 1.78242 A7 1.78329 -0.00001 -0.00001 0.00002 0.00001 1.78330 A8 1.96358 0.00000 0.00001 0.00019 0.00020 1.96378 A9 2.01514 0.00000 0.00001 -0.00002 -0.00001 2.01513 A10 2.11981 -0.00000 -0.00000 -0.00008 -0.00008 2.11973 A11 2.14820 -0.00000 -0.00001 0.00010 0.00009 2.14830 A12 1.92817 -0.00000 -0.00001 0.00004 0.00004 1.92821 A13 2.14361 0.00000 0.00002 0.00001 0.00003 2.14364 A14 2.21140 -0.00000 -0.00002 -0.00005 -0.00007 2.21134 A15 1.94112 -0.00001 -0.00002 -0.00011 -0.00013 1.94099 A16 1.91276 0.00000 0.00002 0.00001 0.00003 1.91280 A17 1.85839 0.00000 -0.00001 -0.00023 -0.00024 1.85815 A18 1.93052 0.00000 0.00003 0.00029 0.00032 1.93085 A19 1.91937 0.00000 -0.00002 -0.00011 -0.00013 1.91924 A20 1.89994 -0.00000 0.00000 0.00012 0.00013 1.90007 A21 1.92148 0.00000 0.00000 -0.00020 -0.00020 1.92128 A22 1.92889 0.00000 0.00001 -0.00010 -0.00009 1.92880 A23 1.86861 -0.00000 0.00001 -0.00024 -0.00023 1.86837 A24 1.91484 -0.00000 -0.00001 0.00015 0.00014 1.91499 A25 1.89897 0.00000 -0.00000 0.00056 0.00056 1.89953 A26 1.93040 0.00000 -0.00001 -0.00017 -0.00018 1.93021 A27 1.93621 -0.00000 -0.00001 0.00016 0.00016 1.93636 A28 1.91500 0.00000 0.00002 0.00031 0.00032 1.91532 A29 1.89024 -0.00000 -0.00004 0.00004 0.00000 1.89025 A30 1.91550 -0.00000 0.00002 -0.00055 -0.00053 1.91497 A31 1.91164 0.00000 0.00000 0.00002 0.00002 1.91167 A32 1.89461 -0.00000 0.00001 0.00003 0.00003 1.89464 A33 1.91640 -0.00000 -0.00001 -0.00020 -0.00022 1.91618 A34 1.93362 -0.00000 -0.00001 0.00008 0.00007 1.93368 A35 1.92708 0.00000 -0.00000 0.00011 0.00011 1.92719 A36 1.89998 0.00000 0.00001 0.00005 0.00006 1.90004 A37 1.89181 0.00000 0.00001 0.00006 0.00007 1.89188 A38 1.89416 0.00000 0.00000 -0.00010 -0.00009 1.89407 A39 1.98110 -0.00000 -0.00001 -0.00006 -0.00007 1.98103 A40 2.14706 -0.00000 -0.00002 -0.00014 -0.00016 2.14690 A41 2.15503 0.00001 0.00003 0.00020 0.00023 2.15526 A42 1.92693 -0.00000 0.00001 0.00007 0.00009 1.92702 A43 2.11203 -0.00000 -0.00004 -0.00038 -0.00042 2.11161 A44 2.24380 0.00000 0.00003 0.00032 0.00035 2.24416 A45 1.99047 -0.00000 -0.00001 -0.00022 -0.00023 1.99025 A46 2.08320 -0.00000 -0.00002 -0.00009 -0.00011 2.08309 A47 2.20943 0.00000 0.00003 0.00031 0.00034 2.20977 A48 2.11741 0.00001 0.00003 0.00014 0.00017 2.11758 A49 2.08920 -0.00000 -0.00001 0.00000 -0.00000 2.08920 A50 2.07657 -0.00000 -0.00002 -0.00014 -0.00017 2.07641 A51 2.10783 0.00000 0.00002 0.00005 0.00007 2.10790 A52 2.09501 0.00000 0.00003 0.00024 0.00027 2.09528 A53 2.08009 -0.00000 -0.00004 -0.00029 -0.00033 2.07976 A54 2.09101 0.00000 0.00001 0.00001 0.00002 2.09103 A55 2.10480 0.00000 0.00001 -0.00010 -0.00009 2.10471 A56 2.08732 -0.00000 -0.00001 0.00009 0.00008 2.08740 A57 2.09368 0.00000 0.00000 0.00003 0.00003 2.09371 A58 2.09723 0.00000 0.00001 0.00008 0.00009 2.09732 A59 2.09227 -0.00000 -0.00001 -0.00011 -0.00012 2.09215 A60 2.09213 0.00000 0.00000 0.00007 0.00007 2.09220 A61 2.08765 -0.00000 0.00000 -0.00001 -0.00001 2.08764 A62 2.10341 0.00000 -0.00001 -0.00006 -0.00006 2.10335 A63 2.10648 0.00000 0.00001 0.00012 0.00013 2.10661 A64 2.07895 0.00000 0.00002 -0.00001 0.00001 2.07896 A65 2.09774 -0.00000 -0.00003 -0.00011 -0.00014 2.09760 A66 2.09785 -0.00000 -0.00000 -0.00002 -0.00003 2.09782 A67 2.13706 0.00000 0.00001 -0.00017 -0.00016 2.13690 A68 2.04738 0.00000 -0.00000 0.00023 0.00022 2.04760 A69 2.09471 -0.00000 -0.00000 0.00002 0.00002 2.09473 A70 2.08447 -0.00000 -0.00001 -0.00010 -0.00010 2.08437 A71 2.10391 0.00000 0.00001 0.00007 0.00008 2.10399 A72 2.07437 -0.00000 -0.00001 0.00012 0.00011 2.07448 A73 2.07677 0.00000 0.00001 0.00003 0.00003 2.07680 A74 2.13205 0.00000 -0.00000 -0.00014 -0.00014 2.13190 A75 2.06617 0.00000 0.00001 0.00002 0.00003 2.06620 A76 2.09500 -0.00000 -0.00000 -0.00001 -0.00001 2.09498 A77 2.12201 -0.00000 -0.00001 -0.00001 -0.00002 2.12200 A78 2.08172 0.00000 0.00000 0.00005 0.00005 2.08177 A79 2.12207 -0.00000 -0.00000 -0.00019 -0.00020 2.12188 A80 2.07939 0.00000 0.00000 0.00015 0.00015 2.07954 A81 2.08528 -0.00000 -0.00001 0.00012 0.00011 2.08539 A82 2.05351 0.00000 0.00001 0.00005 0.00007 2.05357 A83 2.14434 -0.00000 -0.00000 -0.00018 -0.00018 2.14417 A84 3.14468 -0.00000 0.00001 -0.00023 -0.00022 3.14446 A85 3.14221 0.00000 0.00003 0.00037 0.00041 3.14262 D1 -0.00075 -0.00000 -0.00006 0.00028 0.00022 -0.00053 D2 -3.14066 -0.00000 -0.00005 -0.00108 -0.00113 3.14139 D3 0.00834 0.00000 0.00008 -0.00051 -0.00042 0.00792 D4 -3.10461 0.00000 -0.00001 -0.00106 -0.00108 -3.10569 D5 1.18925 0.00000 0.00001 -0.00093 -0.00091 1.18834 D6 -0.92884 0.00000 0.00002 -0.00092 -0.00090 -0.92975 D7 -3.03239 0.00000 0.00002 -0.00051 -0.00049 -3.03287 D8 0.01233 0.00000 0.00003 -0.00068 -0.00066 0.01167 D9 3.04806 0.00000 -0.00002 0.00122 0.00120 3.04927 D10 -0.01516 -0.00000 -0.00002 0.00084 0.00082 -0.01434 D11 3.12942 -0.00000 -0.00004 0.00015 0.00011 3.12952 D12 -3.03822 0.00000 0.00003 -0.00131 -0.00127 -3.03949 D13 0.10635 -0.00000 0.00001 -0.00200 -0.00199 0.10437 D14 -1.58711 0.00000 -0.00009 -0.00255 -0.00264 -1.58975 D15 2.55601 -0.00000 -0.00013 -0.00286 -0.00299 2.55302 D16 0.50374 -0.00000 -0.00014 -0.00289 -0.00302 0.50072 D17 1.42514 -0.00000 -0.00014 -0.00022 -0.00036 1.42478 D18 -0.71492 -0.00000 -0.00019 -0.00052 -0.00071 -0.71563 D19 -2.76719 -0.00000 -0.00019 -0.00055 -0.00074 -2.76793 D20 -0.00605 -0.00000 -0.00002 0.00034 0.00032 -0.00574 D21 3.12778 -0.00000 -0.00001 0.00041 0.00040 3.12818 D22 -0.00260 0.00000 0.00001 0.00014 0.00015 -0.00244 D23 -3.13629 0.00000 0.00000 0.00007 0.00007 -3.13622 D24 0.01047 0.00000 0.00000 -0.00058 -0.00057 0.00989 D25 -3.13425 0.00000 0.00003 0.00015 0.00017 -3.13408 D26 -0.00715 0.00000 0.00002 0.00004 0.00006 -0.00709 D27 3.13275 0.00000 0.00001 0.00140 0.00141 3.13417 D28 0.01397 0.00000 0.00005 -0.00045 -0.00040 0.01357 D29 -3.14050 0.00000 0.00006 -0.00006 -0.00001 -3.14051 D30 0.88122 -0.00000 0.00004 0.00110 0.00114 0.88236 D31 3.00768 0.00000 0.00005 0.00094 0.00099 3.00867 D32 -1.16151 0.00000 0.00003 0.00118 0.00120 -1.16031 D33 3.01102 -0.00000 0.00008 0.00124 0.00132 3.01233 D34 -1.14571 0.00000 0.00008 0.00109 0.00117 -1.14454 D35 0.96828 -0.00000 0.00006 0.00132 0.00138 0.96967 D36 -1.17302 -0.00000 0.00008 0.00151 0.00160 -1.17143 D37 0.95343 0.00000 0.00009 0.00136 0.00145 0.95488 D38 3.06743 0.00000 0.00007 0.00160 0.00166 3.06909 D39 -1.02055 0.00000 0.00004 -0.00019 -0.00016 -1.02071 D40 1.09885 0.00000 0.00006 -0.00058 -0.00051 1.09834 D41 -3.11904 0.00000 0.00006 -0.00035 -0.00028 -3.11932 D42 3.14061 -0.00000 0.00003 0.00002 0.00005 3.14067 D43 -1.02317 0.00000 0.00006 -0.00036 -0.00030 -1.02347 D44 1.04213 0.00000 0.00006 -0.00013 -0.00007 1.04205 D45 1.04566 0.00000 0.00005 -0.00067 -0.00062 1.04504 D46 -3.11812 0.00000 0.00008 -0.00105 -0.00097 -3.11909 D47 -1.05282 0.00000 0.00008 -0.00082 -0.00074 -1.05357 D48 -0.04916 0.00000 0.00006 0.00046 0.00052 -0.04864 D49 3.13913 0.00000 0.00012 -0.00043 -0.00031 3.13882 D50 2.02701 0.00000 0.00007 0.00039 0.00046 2.02746 D51 -1.06789 0.00000 0.00013 -0.00050 -0.00038 -1.06826 D52 -2.15174 -0.00000 0.00005 0.00083 0.00088 -2.15087 D53 1.03655 -0.00000 0.00011 -0.00006 0.00005 1.03659 D54 0.99809 0.00000 0.00004 -0.00163 -0.00159 0.99650 D55 3.09733 0.00000 0.00004 -0.00165 -0.00161 3.09572 D56 -1.08689 0.00000 0.00004 -0.00165 -0.00161 -1.08850 D57 -1.12102 -0.00000 0.00001 -0.00175 -0.00173 -1.12275 D58 0.97822 -0.00000 0.00001 -0.00177 -0.00176 0.97647 D59 3.07718 -0.00000 0.00001 -0.00177 -0.00176 3.07543 D60 3.08380 -0.00000 -0.00001 -0.00146 -0.00147 3.08234 D61 -1.10014 -0.00000 -0.00001 -0.00148 -0.00149 -1.10163 D62 0.99882 -0.00000 -0.00001 -0.00148 -0.00149 0.99733 D63 2.33912 0.00000 0.00004 0.00490 0.00494 2.34406 D64 -0.80063 0.00000 0.00005 0.00341 0.00346 -0.79717 D65 -1.81228 -0.00000 0.00005 0.00495 0.00500 -1.80728 D66 1.33116 0.00000 0.00006 0.00345 0.00352 1.33468 D67 0.27653 0.00000 0.00007 0.00466 0.00473 0.28126 D68 -2.86322 0.00000 0.00008 0.00317 0.00325 -2.85997 D69 -0.01422 -0.00000 -0.00009 0.00064 0.00055 -0.01367 D70 3.14134 -0.00000 -0.00010 0.00023 0.00013 3.14148 D71 3.09598 -0.00000 0.00001 0.00124 0.00125 3.09723 D72 -0.03164 0.00000 0.00000 0.00083 0.00083 -0.03081 D73 2.84845 0.00000 0.00036 0.00556 0.00592 2.85438 D74 -0.29262 0.00000 0.00041 0.00520 0.00561 -0.28701 D75 -0.30778 0.00000 0.00037 0.00599 0.00636 -0.30142 D76 2.83433 0.00000 0.00042 0.00563 0.00605 2.84038 D77 3.12859 0.00000 0.00006 -0.00008 -0.00002 3.12857 D78 -0.03691 0.00000 0.00007 0.00009 0.00017 -0.03674 D79 -0.01352 -0.00000 0.00001 0.00028 0.00029 -0.01323 D80 3.10418 -0.00000 0.00002 0.00046 0.00048 3.10465 D81 -3.13198 -0.00000 -0.00005 0.00013 0.00008 -3.13190 D82 0.00317 -0.00000 -0.00007 -0.00002 -0.00009 0.00308 D83 0.01012 0.00000 0.00000 -0.00022 -0.00022 0.00989 D84 -3.13792 0.00000 -0.00001 -0.00038 -0.00039 -3.13831 D85 0.00700 -0.00000 -0.00001 -0.00017 -0.00018 0.00682 D86 3.13736 -0.00000 -0.00000 0.00006 0.00005 3.13741 D87 -3.11089 0.00000 -0.00002 -0.00035 -0.00037 -3.11126 D88 0.01946 0.00000 -0.00002 -0.00013 -0.00014 0.01932 D89 3.14119 0.00000 -0.00000 0.00012 0.00012 3.14131 D90 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 0.00000 -0.00000 -0.00010 -0.00010 0.01061 D92 -3.12742 0.00000 -0.00001 -0.00022 -0.00023 -3.12765 D93 3.13866 -0.00000 0.00001 -0.00007 -0.00006 3.13860 D94 -0.00083 -0.00000 0.00000 -0.00019 -0.00019 -0.00102 D95 -0.00640 -0.00000 0.00001 0.00006 0.00007 -0.00633 D96 3.13730 -0.00000 0.00000 -0.00006 -0.00006 3.13724 D97 -0.00027 -0.00000 -0.00001 0.00006 0.00005 -0.00022 D98 -3.13534 -0.00000 0.00000 0.00021 0.00022 -3.13513 D99 3.13920 -0.00000 0.00000 0.00018 0.00018 3.13938 D100 0.00412 0.00000 0.00001 0.00034 0.00035 0.00447 D101 -3.09799 0.00000 0.00007 -0.00086 -0.00080 -3.09879 D102 0.02882 0.00000 0.00007 -0.00089 -0.00082 0.02799 D103 -0.00075 -0.00000 0.00001 -0.00002 -0.00002 -0.00077 D104 3.12606 0.00000 0.00001 -0.00005 -0.00004 3.12602 D105 -0.03495 -0.00000 -0.00008 0.00079 0.00071 -0.03424 D106 3.09511 -0.00000 -0.00008 0.00083 0.00075 3.09586 D107 -3.13112 0.00000 -0.00002 -0.00007 -0.00010 -3.13122 D108 -0.00106 0.00000 -0.00002 -0.00003 -0.00005 -0.00111 D109 3.14143 -0.00000 -0.00001 0.00014 0.00013 3.14156 D110 0.00223 0.00000 0.00002 0.00001 0.00002 0.00225 D111 0.01479 -0.00000 -0.00001 0.00017 0.00016 0.01494 D112 -3.12442 0.00000 0.00002 0.00004 0.00005 -3.12436 D113 -3.14104 0.00000 -0.00000 -0.00007 -0.00007 -3.14111 D114 -0.00147 -0.00000 -0.00001 -0.00017 -0.00018 -0.00164 D115 -0.00184 -0.00000 -0.00003 0.00006 0.00004 -0.00180 D116 3.13773 -0.00000 -0.00003 -0.00004 -0.00007 3.13766 D117 0.00002 0.00000 0.00001 -0.00011 -0.00010 -0.00008 D118 3.14153 0.00000 0.00002 -0.00010 -0.00008 3.14145 D119 -3.13951 0.00000 0.00002 -0.00001 0.00001 -3.13951 D120 0.00199 0.00000 0.00003 -0.00000 0.00003 0.00202 D121 3.13169 -0.00000 0.00001 0.00015 0.00016 3.13185 D122 0.00143 0.00000 0.00001 0.00010 0.00011 0.00155 D123 -0.00982 -0.00000 0.00000 0.00013 0.00013 -0.00968 D124 -3.14007 0.00000 0.00000 0.00009 0.00009 -3.13998 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.036869 0.000006 NO RMS Displacement 0.005840 0.000004 NO Predicted change in Energy=-3.665883D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000307 7.955980 6.678450 2 9 0 -2.062941 10.778655 2.824544 3 9 0 2.417644 9.548870 0.017004 4 8 0 1.043815 8.399054 4.454118 5 7 0 1.095811 11.113907 5.122633 6 7 0 2.059664 10.808551 6.015256 7 7 0 2.803522 12.352081 4.533502 8 7 0 -0.523331 7.366655 6.468298 9 7 0 3.821396 4.321161 11.938485 10 6 0 3.057542 11.579185 5.620661 11 6 0 1.560279 12.024848 4.244234 12 6 0 -0.151457 10.397603 5.125926 13 6 0 -0.095353 9.166159 4.178707 14 6 0 -1.389861 8.306860 4.353278 15 6 0 -1.364393 7.083788 3.429605 16 6 0 -1.513517 7.860615 5.781490 17 6 0 -2.203631 7.285364 8.043082 18 6 0 -0.885179 7.041507 7.755121 19 6 0 3.026163 4.787735 11.230229 20 6 0 0.117765 6.473160 8.662244 21 6 0 -0.087869 6.441780 10.048758 22 6 0 0.860638 5.888209 10.893860 23 6 0 2.044976 5.359461 10.361130 24 6 0 2.265539 5.396497 8.977906 25 6 0 1.308487 5.949054 8.140485 26 6 0 0.032489 9.655126 2.745179 27 6 0 1.174246 9.357982 2.002038 28 6 0 1.309702 9.849071 0.710926 29 6 0 0.337505 10.642326 0.116369 30 6 0 -0.806732 10.946483 0.848020 31 6 0 -0.938928 10.452138 2.136336 32 1 0 4.004010 11.588135 6.143048 33 1 0 0.963566 12.410708 3.429824 34 1 0 0.908040 8.007339 5.336556 35 1 0 -2.253186 8.932472 4.108033 36 1 0 -2.741709 7.085233 8.958799 37 1 0 -0.988404 6.873861 10.474854 38 1 0 0.700137 5.868968 11.967047 39 1 0 3.185500 4.989709 8.570469 40 1 0 1.471383 5.974903 7.068396 41 1 0 1.956097 8.754509 2.446287 42 1 0 0.480509 11.010756 -0.893767 43 1 0 -1.598808 11.561885 0.434213 44 1 0 -0.960460 11.069961 4.835003 45 1 0 -0.317302 10.069872 6.153896 46 1 0 -0.471657 6.487685 3.629999 47 1 0 -2.248555 6.460137 3.586929 48 1 0 -1.342208 7.397012 2.382500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868135 0.000000 3 F 8.733062 5.428655 0.000000 4 O 4.636690 4.239097 4.785130 0.000000 5 N 5.401042 3.920627 5.501276 2.796434 0.000000 6 N 5.846392 5.213195 6.139542 3.045452 1.348715 7 N 7.590187 5.392464 5.329695 4.327735 2.190075 8 N 2.554776 5.223895 7.418261 2.752947 4.298178 9 N 9.349626 12.624918 13.092791 8.964369 10.001302 10 C 7.137511 5.888842 5.994382 3.940704 2.076753 11 C 6.578757 4.086103 4.973431 3.668401 1.348009 12 C 4.060517 3.015846 5.781152 2.423675 1.438325 13 C 4.018956 2.881892 4.876617 1.400716 2.470545 14 C 2.850101 2.983259 5.902793 2.437509 3.827531 15 C 3.740579 3.808689 5.659177 2.928997 5.016056 16 C 1.739016 4.190507 7.178686 2.931174 4.222156 17 C 1.716578 6.281402 9.534022 4.966575 5.837215 18 C 2.543472 6.297935 8.779178 4.057163 5.238202 19 C 8.189921 11.508503 12.197341 7.930133 9.002747 20 C 3.982030 7.574397 9.459895 4.719635 5.917934 21 C 4.704686 8.654401 10.796652 6.034204 6.891776 22 C 6.078836 9.878139 11.581481 6.914345 7.789113 23 C 6.764534 10.150998 11.166511 6.718202 7.839414 24 C 6.290276 9.250255 9.877404 5.565304 6.994296 25 C 4.973027 7.934154 8.954320 4.434169 5.985680 26 C 5.249340 2.378959 3.625355 2.349674 2.985127 27 C 6.423499 3.629629 2.350072 2.636144 3.581556 28 C 7.600744 4.087325 1.341337 4.023025 4.594423 29 C 7.836987 3.621456 2.352126 4.934290 5.085283 30 C 6.910051 2.347952 3.611165 4.787261 4.681883 31 C 5.577713 1.357810 4.071123 3.676757 3.673700 32 H 7.908202 6.962443 6.648577 4.667491 3.118295 33 H 6.790469 3.491375 4.685274 4.141133 2.136536 34 H 4.132613 4.776727 5.740458 0.974973 3.119581 35 H 2.849346 2.256530 6.239641 3.357756 4.123573 36 H 2.454601 7.192439 10.613394 6.028969 6.758176 37 H 4.430736 8.656171 11.319164 6.534937 7.139203 38 H 6.783669 10.738947 12.621214 7.934957 8.632030 39 H 7.116369 9.699159 9.723030 5.758020 7.332133 40 H 4.906397 7.319683 7.961833 3.590790 5.507850 41 H 6.566186 4.515851 2.597200 2.233829 3.670107 42 H 8.876160 4.510970 2.592124 5.978142 6.048662 43 H 7.345560 2.557841 4.512004 5.757308 5.426135 44 H 4.154053 2.311334 6.077698 3.360943 2.076755 45 H 3.455750 3.825469 6.738904 2.744725 2.037253 46 H 4.224099 4.646866 5.547311 2.574716 5.107529 47 H 3.515705 4.389223 6.637623 3.918050 5.933022 48 H 4.638634 3.485737 4.935844 3.314935 5.221836 6 7 8 9 10 6 N 0.000000 7 N 2.265260 0.000000 8 N 4.327096 6.298084 0.000000 9 N 8.959607 10.971122 7.620672 0.000000 10 C 1.321114 1.357869 5.593438 9.652838 0.000000 11 C 2.205739 1.317729 5.566566 11.120294 2.082057 12 C 2.418438 3.592054 3.335701 9.955786 3.455224 13 C 3.273296 4.321974 2.943400 9.951336 4.224059 14 C 4.573823 5.829302 2.471471 10.028876 5.665136 15 C 5.681868 6.807718 3.165605 10.340482 6.675540 16 C 4.638168 6.353548 1.302371 8.882433 5.894762 17 C 5.890722 7.941055 2.304335 7.762835 7.210060 18 C 5.088207 7.224095 1.375707 6.859494 6.378988 19 C 8.023733 10.105200 6.475008 1.162632 8.808634 20 C 5.438118 7.669518 2.454126 5.392749 6.630611 21 C 6.320579 8.585444 3.723535 4.832230 7.476268 22 C 7.031941 9.274189 4.866906 3.508984 8.063512 23 C 6.969893 9.134187 5.077319 2.592640 7.885576 24 C 6.173330 8.271778 4.237623 3.513128 7.079830 25 C 5.356825 7.499614 2.856809 4.836275 6.411481 26 C 4.016619 4.260316 4.405411 11.283787 4.595796 27 C 4.358215 4.245878 5.176353 11.450325 4.644887 28 C 5.442330 4.807145 6.532207 12.764187 5.491241 29 C 6.147385 5.339997 7.198477 13.851248 6.210760 30 C 5.910633 5.347189 6.669558 13.722714 6.173413 31 C 4.915751 4.833438 5.334681 12.503267 5.420565 32 H 2.098705 2.148354 6.198669 9.296738 1.081097 33 H 3.233079 2.146388 6.073356 12.083264 3.142600 34 H 3.103814 4.807757 1.933944 8.103149 4.178416 35 H 5.075219 6.119236 3.318890 10.930724 6.123476 36 H 6.751350 8.835866 3.347088 7.719649 8.060402 37 H 6.682853 8.926885 4.063451 5.638499 7.878639 38 H 7.853127 10.085265 5.828909 3.484075 8.856667 39 H 6.454110 8.405209 4.881027 3.492113 7.220730 40 H 4.981901 6.990614 2.505190 5.654661 6.001652 41 H 4.119145 4.244658 4.924457 10.641229 4.389604 42 H 7.090079 6.053990 8.275697 14.851899 7.028654 43 H 6.715651 6.067050 7.427435 14.634035 6.970017 44 H 3.253073 3.987768 4.071021 10.902839 4.125640 45 H 2.492957 4.192100 2.729227 9.145379 3.735229 46 H 5.546794 6.777482 2.971733 9.599743 6.507024 47 H 6.585304 7.818854 3.478571 10.543624 7.648227 48 H 6.033924 6.809302 4.167160 11.288955 6.879975 11 12 13 14 15 11 C 0.000000 12 C 2.520981 0.000000 13 C 3.304167 1.554615 0.000000 14 C 4.747490 2.549870 1.563528 0.000000 15 C 5.799259 3.915366 2.551056 1.532882 0.000000 16 C 5.399279 2.953182 2.506900 1.501404 2.481343 17 C 7.145696 4.733629 4.787026 3.914119 4.693520 18 C 6.568126 4.326014 4.234231 3.664473 4.352187 19 C 10.165075 8.878649 8.867831 8.898200 9.241136 20 C 7.240227 5.289544 5.234478 4.919611 5.472675 21 C 8.220677 6.315604 6.471460 6.132878 6.771623 22 C 9.075536 7.391078 7.533402 7.327607 7.880056 23 C 9.059731 7.590425 7.569300 7.521938 7.914742 24 C 8.175578 6.759488 6.543430 6.574142 6.841564 25 C 7.222150 5.568536 5.293034 5.213757 5.533923 26 C 3.193257 2.500613 1.520011 2.535130 3.005245 27 C 3.505516 3.549222 2.527166 3.634259 3.695213 28 C 4.157050 4.682744 3.803426 4.788819 4.710498 29 C 4.521705 5.039309 4.343850 5.137081 5.151426 30 C 4.277837 4.362469 3.843058 4.426566 4.679314 31 C 3.628042 3.092043 2.556685 3.117754 3.633091 32 H 3.125385 4.440700 5.150668 6.562309 7.514764 33 H 1.080842 2.858781 3.494172 4.820058 5.813387 34 H 4.214138 2.623025 1.921009 2.517320 3.106986 35 H 4.911604 2.756806 2.171600 1.094013 2.160521 36 H 8.070565 5.689650 5.846600 4.952847 5.698157 37 H 8.476384 6.459743 6.759707 6.299869 7.058398 38 H 9.913452 8.248314 8.494852 8.263225 8.867130 39 H 8.417294 7.228104 6.891611 7.051392 7.177408 40 H 6.677247 5.095790 4.581384 4.582205 4.744687 41 H 3.752919 3.784443 2.716465 3.877170 3.844981 42 H 5.347275 6.083752 5.428089 6.191997 6.125054 43 H 4.970958 5.046043 4.692666 5.098816 5.392651 44 H 2.759518 1.091415 2.191711 2.837459 4.245926 45 H 3.315728 1.091621 2.183422 2.738763 4.175507 46 H 5.930112 4.198546 2.759874 2.162320 1.092004 47 H 6.775343 4.719107 3.508423 2.176012 1.093358 48 H 5.771252 4.236486 2.812629 2.171188 1.093174 16 17 18 19 20 16 C 0.000000 17 C 2.433510 0.000000 18 C 2.227323 1.371387 0.000000 19 C 7.729169 6.614137 5.696882 0.000000 20 C 3.589548 2.536122 1.466897 4.230129 0.000000 21 C 4.717536 3.034933 2.501228 3.718728 1.402031 22 C 5.971878 4.412337 3.772221 2.452282 2.423662 23 C 6.315992 5.208945 4.266892 1.430011 2.800122 24 C 5.529034 4.941173 3.758761 2.453997 2.423175 25 C 4.145193 3.759013 2.480751 3.720967 1.401691 26 C 3.850920 6.219628 5.724739 10.229841 6.718916 27 C 4.873442 7.224958 6.534926 10.463091 7.334623 28 C 6.134748 8.525057 7.894340 11.799114 8.720145 29 C 6.577066 8.975486 8.532960 12.846129 9.511163 30 C 5.861847 8.192926 7.934926 12.665368 9.051376 31 C 4.509245 6.820379 6.573130 11.423936 7.715979 32 H 6.668451 7.788374 6.868390 8.548745 6.900160 33 H 5.689431 7.588309 7.138233 11.100016 7.959150 34 H 2.466462 4.186768 3.161949 7.041852 3.746790 35 H 2.120483 4.266150 4.329948 9.786524 5.693019 36 H 3.493561 1.080796 2.213020 6.611070 2.939247 37 H 4.824635 2.749477 2.726849 4.586858 2.160956 38 H 6.864987 5.082868 4.650633 2.668775 3.409682 39 H 6.172623 5.881403 4.630885 2.672173 3.408819 40 H 3.757881 4.021572 2.676307 4.598648 2.149626 41 H 4.894982 7.126418 6.260268 9.697319 6.871837 42 H 7.645821 10.047409 9.613705 13.863536 10.584834 43 H 6.503848 8.749247 8.633585 13.558519 9.825591 44 H 3.391403 5.114726 4.976063 9.811139 6.077904 45 H 2.539771 3.857556 3.472377 8.052881 4.406521 46 H 2.756686 4.807424 4.182625 8.537452 5.066667 47 H 2.705127 4.532143 4.423869 9.436081 5.599863 48 H 3.434735 5.726840 5.403732 10.206533 6.513079 21 22 23 24 25 21 C 0.000000 22 C 1.385750 0.000000 23 C 2.412057 1.402153 0.000000 24 C 2.788882 2.426192 1.401188 0.000000 25 C 2.415387 2.790223 2.412737 1.386558 0.000000 26 C 7.980121 9.015347 8.972488 7.872059 6.668767 27 C 8.651408 9.549983 9.307028 8.096112 7.022773 28 C 10.037825 10.935365 10.668817 9.438325 8.390976 29 C 10.792492 11.791082 11.652436 10.476779 9.346446 30 C 10.269503 11.370363 11.395013 10.311947 9.090022 31 C 8.911436 10.038033 10.123551 9.090390 7.834439 32 H 7.647419 8.058546 7.773443 7.028164 6.561619 33 H 8.974625 9.912891 9.946484 9.037450 8.003891 34 H 5.064351 5.947822 5.792256 4.681744 3.501273 35 H 6.795907 8.062933 8.387004 7.525800 6.151989 36 H 2.940223 4.260778 5.277990 5.284385 4.285397 37 H 1.085917 2.136827 3.392306 3.874481 3.402978 38 H 2.151488 1.085293 2.155727 3.407150 3.875446 39 H 3.874118 3.407409 2.154989 1.085270 2.151374 40 H 3.395850 3.874880 3.398510 2.147432 1.084702 41 H 8.205125 8.987614 8.612723 7.350786 6.380742 42 H 11.871708 12.858193 12.690839 11.495920 10.388652 43 H 10.997176 12.150872 12.259319 11.222294 9.967089 44 H 7.026003 8.177817 8.495913 7.730389 6.503693 45 H 5.327817 6.429704 6.743081 6.040408 4.854983 46 H 6.430386 7.409322 7.274232 6.105984 4.878885 47 H 6.813526 7.961496 8.095412 7.111329 5.800743 48 H 7.826707 8.920328 8.904109 7.779285 6.502088 26 27 28 29 30 26 C 0.000000 27 C 1.394332 0.000000 28 C 2.409787 1.387979 0.000000 29 C 2.824579 2.430108 1.388496 0.000000 30 C 2.443586 2.789152 2.387970 1.391799 0.000000 31 C 1.396270 2.383426 2.729803 2.397024 1.386222 32 H 5.572703 5.488999 6.308057 7.117491 7.182777 33 H 2.988122 3.376698 3.751559 3.807638 3.455955 34 H 3.193278 3.607508 4.994973 5.875289 5.632581 35 H 2.757519 4.045190 5.007460 5.056547 4.095870 36 H 7.273898 8.300399 9.595840 10.016140 9.189022 37 H 8.278015 9.090464 10.462670 11.102144 10.454435 38 H 9.991175 10.568794 11.954624 12.781042 12.316029 39 H 8.101950 8.140715 9.428914 10.561012 10.538373 40 H 5.857018 6.099304 7.446660 8.449924 8.282481 41 H 2.144927 1.082971 2.151131 3.407669 3.872006 42 H 3.909014 3.405675 2.147584 1.084696 2.166781 43 H 3.411368 3.873641 3.386700 2.167008 1.085053 44 H 2.712023 3.938722 4.863354 4.912545 3.991856 45 H 3.451626 4.468717 5.685228 6.099854 5.400029 46 H 3.327123 3.687528 4.795116 5.501035 5.266172 47 H 4.014929 4.756569 5.693632 6.018571 5.450483 48 H 2.668408 3.212895 3.979871 4.299867 3.903858 31 32 33 34 35 31 C 0.000000 32 H 6.463503 0.000000 33 H 3.021356 4.157224 0.000000 34 H 4.430546 4.801829 4.798788 0.000000 35 H 2.815003 7.095515 4.785978 3.515464 0.000000 36 H 7.818700 8.585413 8.524043 5.224136 5.213529 37 H 9.073996 8.118691 9.170568 5.593155 6.809844 38 H 10.969724 8.805874 10.758621 6.969883 8.937073 39 H 9.393993 7.078245 9.297013 4.975049 8.064616 40 H 7.083816 6.227267 7.410579 2.728997 5.602087 41 H 3.370339 5.088165 3.914109 3.163913 4.528922 42 H 3.392401 7.890830 4.570191 6.929663 6.067154 43 H 2.136400 7.998941 4.032362 6.553781 4.564972 44 H 2.768568 5.159985 2.733863 3.622499 2.601632 45 H 4.083299 4.580282 3.813228 2.534472 3.037578 46 H 4.262190 7.236132 6.097716 2.669316 3.062572 47 H 4.444706 8.480841 6.763999 3.926718 2.526660 48 H 3.091444 7.764617 5.616994 3.763318 2.482937 36 37 38 39 40 36 H 0.000000 37 H 2.327483 0.000000 38 H 4.730239 2.467310 0.000000 39 H 6.298717 4.959657 4.299636 0.000000 40 H 4.749379 4.296817 4.960123 2.482948 0.000000 41 H 8.201749 8.755845 10.027396 7.293200 5.415262 42 H 11.084471 12.186762 13.852320 11.538707 9.472998 43 H 9.696144 11.097957 13.065248 11.501381 9.200697 44 H 6.004715 7.029649 8.981869 8.253009 6.071369 45 H 4.759548 5.416230 7.243997 6.627028 4.561192 46 H 5.822913 6.875187 8.441699 6.326688 3.982577 47 H 5.430556 7.014461 8.903407 7.518430 5.118008 48 H 6.730789 8.116961 9.918147 8.036555 5.647682 41 42 43 44 45 41 H 0.000000 42 H 4.292315 0.000000 43 H 4.956526 2.528010 0.000000 44 H 4.424204 5.907513 4.473972 0.000000 45 H 4.543665 7.154811 6.048399 1.775756 0.000000 46 H 3.526139 6.467554 6.101723 4.763215 4.384740 47 H 4.923850 6.944966 6.032381 4.946449 4.832105 48 H 3.567307 5.207242 4.605196 4.432951 4.734769 46 47 48 46 H 0.000000 47 H 1.777633 0.000000 48 H 1.772283 1.774781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2341858 0.0740839 0.0660878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2919691947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2376113265 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.002781 -0.002172 0.002609 Rot= 1.000000 0.000086 -0.000045 0.000061 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24253975 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007317 0.000032815 0.000040415 2 9 -0.000072231 0.000019899 0.000059747 3 9 0.000007933 0.000002714 0.000005501 4 8 0.000004535 -0.000066103 0.000156318 5 7 -0.000128183 0.000010501 0.000128556 6 7 0.000060709 0.000019276 -0.000103201 7 7 0.000059877 0.000042528 0.000050259 8 7 0.000017672 -0.000047321 0.000039199 9 7 -0.000058934 0.000018190 -0.000055042 10 6 -0.000074342 -0.000058567 0.000025008 11 6 0.000039612 -0.000062561 -0.000036707 12 6 0.000102415 0.000094387 0.000029832 13 6 0.000031823 -0.000083823 -0.000077316 14 6 -0.000096269 0.000027651 -0.000046284 15 6 0.000006005 0.000026943 -0.000047651 16 6 -0.000027774 -0.000003552 0.000053899 17 6 -0.000017239 -0.000021540 -0.000022855 18 6 -0.000008994 0.000071089 -0.000029209 19 6 0.000092007 -0.000018822 0.000089639 20 6 -0.000040409 -0.000010150 0.000047161 21 6 0.000038989 0.000005866 0.000018426 22 6 -0.000010436 0.000003656 -0.000043917 23 6 -0.000061461 0.000016051 -0.000009119 24 6 0.000009396 0.000001779 0.000030860 25 6 -0.000007310 -0.000008651 -0.000013106 26 6 -0.000097701 0.000012750 0.000028795 27 6 0.000069305 0.000004562 -0.000059318 28 6 -0.000077132 0.000045929 -0.000017528 29 6 0.000031922 -0.000021394 0.000035834 30 6 0.000032849 0.000001643 -0.000039117 31 6 0.000067216 0.000024579 -0.000115193 32 1 0.000016244 0.000009901 0.000008530 33 1 -0.000050874 0.000036076 -0.000061760 34 1 0.000075905 -0.000009374 -0.000062657 35 1 0.000059644 -0.000052438 0.000019482 36 1 0.000009572 -0.000023433 -0.000005690 37 1 -0.000006454 0.000000807 -0.000008908 38 1 0.000005669 -0.000004569 0.000010165 39 1 0.000032662 -0.000020534 -0.000015944 40 1 0.000013913 -0.000001018 -0.000033519 41 1 0.000010599 -0.000012034 -0.000007142 42 1 -0.000004226 -0.000007503 0.000017939 43 1 -0.000006443 -0.000004702 0.000012106 44 1 -0.000033966 0.000021764 -0.000024971 45 1 -0.000024123 0.000002848 0.000018312 46 1 0.000009089 -0.000017036 -0.000001520 47 1 -0.000004730 0.000000519 0.000004962 48 1 0.000010989 0.000000402 0.000006730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156318 RMS 0.000045560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139454 RMS 0.000027607 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 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= 9.31D-07 DEPred=-3.67D-08 R=-2.54D+01 Trust test=-2.54D+01 RLast= 1.86D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00000 0.00268 0.00279 0.00354 0.00423 Eigenvalues --- 0.00495 0.00742 0.00950 0.01388 0.01518 Eigenvalues --- 0.01751 0.01775 0.01892 0.01996 0.02066 Eigenvalues --- 0.02105 0.02149 0.02159 0.02169 0.02176 Eigenvalues --- 0.02197 0.02215 0.02222 0.02244 0.02261 Eigenvalues --- 0.02307 0.02318 0.02347 0.02353 0.02389 Eigenvalues --- 0.02502 0.02960 0.03402 0.04150 0.04508 Eigenvalues --- 0.04672 0.04861 0.05101 0.05313 0.05558 Eigenvalues --- 0.05568 0.05712 0.05849 0.06768 0.06969 Eigenvalues --- 0.07274 0.07857 0.08236 0.08826 0.12346 Eigenvalues --- 0.13354 0.13759 0.14712 0.15172 0.15602 Eigenvalues --- 0.15719 0.15888 0.15916 0.15966 0.15979 Eigenvalues --- 0.15993 0.16011 0.16021 0.16338 0.16989 Eigenvalues --- 0.18013 0.19390 0.19924 0.21719 0.21864 Eigenvalues --- 0.22184 0.22334 0.22691 0.22698 0.23344 Eigenvalues --- 0.23399 0.23847 0.24035 0.24326 0.24853 Eigenvalues --- 0.25040 0.25112 0.25515 0.25605 0.26348 Eigenvalues --- 0.27217 0.28057 0.29016 0.29912 0.30218 Eigenvalues --- 0.32104 0.33286 0.33887 0.36614 0.37088 Eigenvalues --- 0.37704 0.39095 0.40020 0.41422 0.42226 Eigenvalues --- 0.42680 0.43852 0.45360 0.45559 0.46010 Eigenvalues --- 0.46329 0.46749 0.46998 0.47257 0.47668 Eigenvalues --- 0.47782 0.48701 0.49202 0.49371 0.49782 Eigenvalues --- 0.49850 0.50373 0.50956 0.51431 0.51846 Eigenvalues --- 0.52370 0.53684 0.54994 0.55988 0.58726 Eigenvalues --- 0.59728 0.61394 0.62008 0.62406 0.63395 Eigenvalues --- 0.64677 0.64812 0.66547 0.67504 0.72654 Eigenvalues --- 0.74704 0.77836 1.37539 Eigenvalue 1 is 3.30D-06 Eigenvector: D65 D67 D63 D66 D68 1 -0.32320 -0.30410 -0.30019 -0.26774 -0.24864 D64 D7 D5 D6 D76 1 -0.24473 0.22378 0.19966 0.19515 -0.16354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.88030716D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 73 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25875 0.25981 0.48145 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00577303 RMS(Int)= 0.00001368 Iteration 2 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28626 0.00003 0.00006 -0.00001 0.00005 3.28632 R2 3.24386 -0.00002 -0.00003 -0.00001 -0.00004 3.24382 R3 2.56589 0.00010 0.00021 0.00006 0.00027 2.56616 R4 2.53476 0.00000 0.00003 0.00000 0.00003 2.53479 R5 2.64697 0.00012 -0.00001 -0.00001 -0.00002 2.64695 R6 1.84243 -0.00006 -0.00015 -0.00003 -0.00019 1.84224 R7 2.54870 -0.00003 -0.00003 -0.00002 -0.00005 2.54865 R8 2.54737 0.00006 0.00014 0.00004 0.00018 2.54755 R9 2.71804 -0.00007 -0.00023 -0.00007 -0.00030 2.71774 R10 2.49654 -0.00007 -0.00015 -0.00005 -0.00019 2.49635 R11 2.56600 -0.00000 0.00003 0.00001 0.00004 2.56604 R12 2.49015 0.00007 0.00005 0.00002 0.00008 2.49023 R13 2.46112 0.00004 0.00008 0.00004 0.00012 2.46124 R14 2.59971 -0.00002 -0.00009 -0.00004 -0.00013 2.59958 R15 2.19706 -0.00008 -0.00005 -0.00002 -0.00007 2.19699 R16 2.04298 0.00002 0.00004 0.00001 0.00005 2.04303 R17 2.04249 0.00009 0.00017 0.00006 0.00023 2.04272 R18 2.93780 0.00011 0.00042 0.00011 0.00053 2.93833 R19 2.06248 0.00004 0.00008 0.00003 0.00011 2.06259 R20 2.06286 0.00002 0.00006 0.00002 0.00008 2.06294 R21 2.95464 0.00005 0.00013 0.00006 0.00019 2.95483 R22 2.87240 0.00009 0.00015 0.00004 0.00019 2.87259 R23 2.89673 0.00001 -0.00005 -0.00002 -0.00007 2.89666 R24 2.83724 0.00009 0.00012 0.00003 0.00015 2.83739 R25 2.06739 -0.00008 -0.00019 -0.00005 -0.00024 2.06715 R26 2.06359 0.00002 0.00002 0.00001 0.00003 2.06362 R27 2.06615 0.00000 0.00001 0.00001 0.00002 2.06617 R28 2.06580 -0.00001 -0.00002 0.00000 -0.00002 2.06578 R29 2.59155 -0.00001 -0.00003 -0.00000 -0.00003 2.59152 R30 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77203 0.00002 0.00002 0.00001 0.00003 2.77206 R32 2.70233 0.00004 0.00010 0.00004 0.00014 2.70247 R33 2.64945 -0.00001 -0.00006 -0.00001 -0.00007 2.64938 R34 2.64881 0.00005 0.00006 0.00002 0.00008 2.64890 R35 2.61869 -0.00003 -0.00002 -0.00000 -0.00003 2.61866 R36 2.05209 0.00000 0.00002 0.00001 0.00002 2.05211 R37 2.64969 -0.00002 -0.00006 -0.00002 -0.00007 2.64961 R38 2.05091 0.00001 0.00002 0.00001 0.00003 2.05093 R39 2.64786 0.00001 0.00004 0.00002 0.00006 2.64792 R40 2.62021 0.00004 0.00007 0.00003 0.00009 2.62031 R41 2.05086 0.00004 0.00008 0.00003 0.00011 2.05097 R42 2.04979 0.00004 0.00010 0.00004 0.00014 2.04993 R43 2.63491 0.00008 0.00014 0.00004 0.00018 2.63509 R44 2.63857 0.00005 0.00008 0.00003 0.00011 2.63867 R45 2.62290 -0.00000 -0.00001 -0.00001 -0.00002 2.62288 R46 2.04652 0.00001 0.00003 0.00001 0.00004 2.04656 R47 2.62388 -0.00006 -0.00012 -0.00003 -0.00015 2.62372 R48 2.63012 -0.00004 -0.00006 -0.00002 -0.00008 2.63004 R49 2.04978 -0.00002 -0.00004 -0.00001 -0.00005 2.04973 R50 2.61958 -0.00000 -0.00003 -0.00000 -0.00003 2.61955 R51 2.05045 -0.00000 -0.00001 0.00000 -0.00001 2.05045 A1 1.56261 -0.00001 -0.00002 0.00000 -0.00001 1.56260 A2 1.85952 0.00014 0.00068 0.00020 0.00088 1.86041 A3 1.91562 -0.00002 -0.00007 -0.00002 -0.00010 1.91552 A4 2.10070 -0.00002 -0.00008 -0.00003 -0.00011 2.10059 A5 2.26117 0.00004 0.00000 -0.00001 -0.00001 2.26116 A6 1.78242 0.00005 0.00009 0.00003 0.00012 1.78255 A7 1.78330 -0.00001 -0.00001 -0.00001 -0.00002 1.78327 A8 1.96378 -0.00001 -0.00014 -0.00006 -0.00020 1.96358 A9 2.01513 0.00001 0.00001 0.00001 0.00002 2.01515 A10 2.11973 0.00000 0.00006 0.00002 0.00008 2.11981 A11 2.14830 -0.00001 -0.00007 -0.00003 -0.00010 2.14820 A12 1.92821 -0.00003 -0.00003 -0.00001 -0.00004 1.92817 A13 2.14364 0.00001 -0.00002 0.00000 -0.00001 2.14362 A14 2.21134 0.00001 0.00004 0.00001 0.00005 2.21138 A15 1.94099 0.00002 0.00009 0.00001 0.00010 1.94109 A16 1.91280 -0.00000 -0.00002 0.00000 -0.00001 1.91278 A17 1.85815 -0.00000 0.00017 0.00006 0.00023 1.85838 A18 1.93085 -0.00001 -0.00023 -0.00005 -0.00028 1.93057 A19 1.91924 -0.00000 0.00009 0.00001 0.00010 1.91934 A20 1.90007 0.00000 -0.00009 -0.00003 -0.00012 1.89994 A21 1.92128 0.00001 0.00015 0.00003 0.00018 1.92147 A22 1.92880 0.00000 0.00007 0.00003 0.00010 1.92890 A23 1.86837 0.00003 0.00018 0.00006 0.00023 1.86861 A24 1.91499 -0.00001 -0.00011 -0.00004 -0.00015 1.91484 A25 1.89953 -0.00004 -0.00042 -0.00010 -0.00051 1.89902 A26 1.93021 0.00000 0.00013 0.00001 0.00015 1.93036 A27 1.93636 -0.00003 -0.00012 -0.00004 -0.00015 1.93621 A28 1.91532 0.00001 -0.00023 -0.00010 -0.00033 1.91498 A29 1.89025 0.00000 -0.00002 -0.00001 -0.00003 1.89022 A30 1.91497 0.00004 0.00040 0.00012 0.00053 1.91550 A31 1.91167 -0.00000 -0.00002 -0.00000 -0.00002 1.91165 A32 1.89464 -0.00002 -0.00002 0.00003 0.00000 1.89465 A33 1.91618 0.00002 0.00016 0.00005 0.00020 1.91638 A34 1.93368 -0.00001 -0.00005 -0.00002 -0.00008 1.93361 A35 1.92719 -0.00000 -0.00008 -0.00003 -0.00011 1.92708 A36 1.90004 -0.00000 -0.00004 -0.00001 -0.00005 1.89999 A37 1.89188 -0.00001 -0.00005 -0.00001 -0.00006 1.89182 A38 1.89407 0.00001 0.00007 0.00003 0.00010 1.89417 A39 1.98103 -0.00001 0.00005 0.00002 0.00007 1.98109 A40 2.14690 -0.00001 0.00011 0.00008 0.00019 2.14708 A41 2.15526 0.00002 -0.00016 -0.00010 -0.00026 2.15501 A42 1.92702 0.00001 -0.00006 -0.00003 -0.00009 1.92693 A43 2.11161 0.00001 0.00029 0.00010 0.00039 2.11200 A44 2.24416 -0.00002 -0.00025 -0.00007 -0.00032 2.24383 A45 1.99025 0.00002 0.00016 0.00006 0.00023 1.99047 A46 2.08309 0.00002 0.00007 0.00001 0.00008 2.08317 A47 2.20977 -0.00003 -0.00024 -0.00008 -0.00032 2.20945 A48 2.11758 -0.00002 -0.00011 -0.00002 -0.00013 2.11745 A49 2.08920 0.00002 -0.00000 -0.00002 -0.00002 2.08918 A50 2.07641 -0.00000 0.00011 0.00004 0.00016 2.07656 A51 2.10790 0.00001 -0.00005 -0.00002 -0.00006 2.10784 A52 2.09528 -0.00002 -0.00019 -0.00006 -0.00025 2.09503 A53 2.07976 0.00001 0.00023 0.00008 0.00031 2.08007 A54 2.09103 0.00001 -0.00001 -0.00001 -0.00001 2.09101 A55 2.10471 0.00000 0.00007 0.00003 0.00010 2.10481 A56 2.08740 -0.00002 -0.00006 -0.00002 -0.00009 2.08731 A57 2.09371 -0.00001 -0.00002 -0.00001 -0.00003 2.09369 A58 2.09732 -0.00000 -0.00006 -0.00002 -0.00009 2.09723 A59 2.09215 0.00001 0.00008 0.00003 0.00011 2.09227 A60 2.09220 -0.00001 -0.00005 -0.00002 -0.00007 2.09213 A61 2.08764 0.00001 0.00001 -0.00000 0.00000 2.08764 A62 2.10335 0.00001 0.00004 0.00002 0.00006 2.10341 A63 2.10661 -0.00002 -0.00009 -0.00003 -0.00013 2.10648 A64 2.07896 0.00002 0.00000 -0.00000 -0.00000 2.07895 A65 2.09760 -0.00000 0.00009 0.00004 0.00013 2.09773 A66 2.09782 0.00005 0.00002 -0.00000 0.00002 2.09784 A67 2.13690 0.00000 0.00012 0.00004 0.00016 2.13706 A68 2.04760 -0.00005 -0.00017 -0.00005 -0.00021 2.04738 A69 2.09473 -0.00001 -0.00002 -0.00001 -0.00002 2.09471 A70 2.08437 0.00002 0.00007 0.00002 0.00009 2.08446 A71 2.10399 -0.00000 -0.00006 -0.00001 -0.00007 2.10392 A72 2.07448 -0.00002 -0.00008 -0.00003 -0.00011 2.07437 A73 2.07680 -0.00001 -0.00002 -0.00000 -0.00003 2.07677 A74 2.13190 0.00003 0.00011 0.00003 0.00014 2.13204 A75 2.06620 0.00001 -0.00002 -0.00000 -0.00002 2.06618 A76 2.09498 -0.00000 0.00001 0.00001 0.00002 2.09500 A77 2.12200 -0.00001 0.00001 -0.00000 0.00001 2.12201 A78 2.08177 -0.00000 -0.00003 -0.00001 -0.00005 2.08173 A79 2.12188 0.00002 0.00014 0.00004 0.00019 2.12207 A80 2.07954 -0.00001 -0.00011 -0.00003 -0.00014 2.07939 A81 2.08539 -0.00003 -0.00009 -0.00003 -0.00011 2.08528 A82 2.05357 0.00001 -0.00004 -0.00001 -0.00005 2.05352 A83 2.14417 0.00002 0.00013 0.00003 0.00017 2.14433 A84 3.14446 0.00002 0.00017 0.00002 0.00019 3.14465 A85 3.14262 -0.00002 -0.00029 -0.00014 -0.00043 3.14218 D1 -0.00053 -0.00001 -0.00018 -0.00006 -0.00024 -0.00077 D2 3.14139 -0.00000 0.00082 0.00030 0.00112 -3.14067 D3 0.00792 0.00002 0.00035 0.00012 0.00047 0.00839 D4 -3.10569 0.00001 0.00079 0.00028 0.00107 -3.10461 D5 1.18834 0.00001 0.00068 0.00045 0.00114 1.18947 D6 -0.92975 0.00001 0.00068 0.00046 0.00114 -0.92861 D7 -3.03287 -0.00002 0.00037 0.00039 0.00076 -3.03211 D8 0.01167 0.00002 0.00050 0.00017 0.00067 0.01234 D9 3.04927 0.00001 -0.00090 -0.00037 -0.00127 3.04800 D10 -0.01434 -0.00003 -0.00061 -0.00020 -0.00082 -0.01516 D11 3.12952 -0.00001 -0.00010 -0.00004 -0.00013 3.12939 D12 -3.03949 -0.00001 0.00096 0.00040 0.00136 -3.03814 D13 0.10437 0.00002 0.00148 0.00057 0.00204 0.10641 D14 -1.58975 0.00002 0.00192 0.00056 0.00249 -1.58727 D15 2.55302 0.00002 0.00217 0.00061 0.00278 2.55580 D16 0.50072 0.00002 0.00219 0.00062 0.00281 0.50353 D17 1.42478 -0.00001 0.00021 -0.00010 0.00011 1.42490 D18 -0.71563 -0.00001 0.00045 -0.00005 0.00041 -0.71522 D19 -2.76793 -0.00000 0.00047 -0.00004 0.00043 -2.76749 D20 -0.00574 -0.00001 -0.00024 -0.00009 -0.00033 -0.00607 D21 3.12818 -0.00001 -0.00030 -0.00011 -0.00041 3.12777 D22 -0.00244 -0.00001 -0.00011 -0.00003 -0.00014 -0.00258 D23 -3.13622 -0.00001 -0.00005 -0.00001 -0.00006 -3.13628 D24 0.00989 0.00003 0.00043 0.00014 0.00056 0.01046 D25 -3.13408 -0.00000 -0.00012 -0.00004 -0.00015 -3.13423 D26 -0.00709 -0.00000 -0.00003 -0.00002 -0.00006 -0.00715 D27 3.13417 -0.00001 -0.00104 -0.00039 -0.00143 3.13274 D28 0.01357 0.00002 0.00031 0.00012 0.00044 0.01401 D29 -3.14051 0.00001 0.00003 -0.00000 0.00003 -3.14048 D30 0.88236 0.00000 -0.00083 -0.00014 -0.00097 0.88139 D31 3.00867 0.00000 -0.00072 -0.00011 -0.00083 3.00784 D32 -1.16031 -0.00002 -0.00088 -0.00018 -0.00106 -1.16137 D33 3.01233 0.00001 -0.00095 -0.00017 -0.00111 3.01122 D34 -1.14454 0.00001 -0.00083 -0.00013 -0.00097 -1.14551 D35 0.96967 -0.00002 -0.00100 -0.00020 -0.00120 0.96847 D36 -1.17143 -0.00001 -0.00115 -0.00023 -0.00138 -1.17281 D37 0.95488 -0.00000 -0.00104 -0.00020 -0.00124 0.95365 D38 3.06909 -0.00003 -0.00121 -0.00026 -0.00147 3.06762 D39 -1.02071 -0.00003 0.00013 0.00008 0.00021 -1.02050 D40 1.09834 0.00001 0.00040 0.00014 0.00055 1.09889 D41 -3.11932 -0.00001 0.00023 0.00011 0.00035 -3.11898 D42 3.14067 -0.00004 -0.00003 0.00004 0.00001 3.14068 D43 -1.02347 -0.00000 0.00025 0.00011 0.00035 -1.02312 D44 1.04205 -0.00002 0.00008 0.00007 0.00015 1.04221 D45 1.04504 0.00002 0.00048 0.00018 0.00065 1.04570 D46 -3.11909 0.00005 0.00075 0.00024 0.00099 -3.11810 D47 -1.05357 0.00003 0.00058 0.00021 0.00079 -1.05278 D48 -0.04864 0.00000 -0.00036 -0.00005 -0.00041 -0.04905 D49 3.13882 0.00002 0.00028 0.00013 0.00041 3.13923 D50 2.02746 0.00001 -0.00031 -0.00003 -0.00034 2.02713 D51 -1.06826 0.00003 0.00033 0.00015 0.00048 -1.06779 D52 -2.15087 -0.00002 -0.00063 -0.00012 -0.00076 -2.15162 D53 1.03659 -0.00001 0.00001 0.00005 0.00006 1.03665 D54 0.99650 0.00001 0.00119 0.00041 0.00160 0.99811 D55 3.09572 0.00001 0.00121 0.00042 0.00162 3.09735 D56 -1.08850 0.00001 0.00121 0.00041 0.00162 -1.08688 D57 -1.12275 -0.00000 0.00129 0.00048 0.00177 -1.12098 D58 0.97647 -0.00000 0.00131 0.00048 0.00179 0.97826 D59 3.07543 -0.00000 0.00131 0.00048 0.00179 3.07722 D60 3.08234 -0.00000 0.00108 0.00037 0.00146 3.08379 D61 -1.10163 -0.00000 0.00110 0.00038 0.00148 -1.10015 D62 0.99733 -0.00000 0.00110 0.00038 0.00148 0.99881 D63 2.34406 -0.00002 -0.00365 -0.00144 -0.00509 2.33897 D64 -0.79717 -0.00001 -0.00254 -0.00104 -0.00359 -0.80076 D65 -1.80728 -0.00002 -0.00368 -0.00147 -0.00515 -1.81243 D66 1.33468 -0.00001 -0.00258 -0.00107 -0.00366 1.33102 D67 0.28126 -0.00001 -0.00348 -0.00138 -0.00486 0.27640 D68 -2.85997 -0.00000 -0.00238 -0.00099 -0.00337 -2.86333 D69 -0.01367 -0.00002 -0.00045 -0.00016 -0.00061 -0.01428 D70 3.14148 -0.00001 -0.00014 -0.00003 -0.00017 3.14131 D71 3.09723 -0.00001 -0.00092 -0.00033 -0.00126 3.09597 D72 -0.03081 -0.00001 -0.00062 -0.00020 -0.00081 -0.03162 D73 2.85438 -0.00001 -0.00425 -0.00147 -0.00572 2.84866 D74 -0.28701 -0.00001 -0.00400 -0.00138 -0.00538 -0.29240 D75 -0.30142 -0.00002 -0.00457 -0.00161 -0.00618 -0.30760 D76 2.84038 -0.00002 -0.00432 -0.00153 -0.00585 2.83453 D77 3.12857 0.00000 0.00004 0.00000 0.00004 3.12861 D78 -0.03674 0.00000 -0.00010 -0.00005 -0.00015 -0.03688 D79 -0.01323 -0.00000 -0.00021 -0.00008 -0.00029 -0.01352 D80 3.10465 -0.00000 -0.00035 -0.00013 -0.00048 3.10417 D81 -3.13190 -0.00000 -0.00008 -0.00001 -0.00009 -3.13199 D82 0.00308 -0.00000 0.00004 0.00002 0.00006 0.00314 D83 0.00989 0.00000 0.00017 0.00007 0.00023 0.01013 D84 -3.13831 0.00000 0.00029 0.00011 0.00039 -3.13792 D85 0.00682 0.00000 0.00013 0.00004 0.00017 0.00700 D86 3.13741 -0.00000 -0.00004 -0.00001 -0.00005 3.13736 D87 -3.11126 0.00000 0.00027 0.00010 0.00036 -3.11090 D88 0.01932 -0.00000 0.00010 0.00004 0.00014 0.01946 D89 3.14131 -0.00000 -0.00009 -0.00003 -0.00012 3.14119 D90 0.00305 -0.00000 0.00000 0.00001 0.00001 0.00305 D91 0.01061 -0.00000 0.00007 0.00003 0.00010 0.01072 D92 -3.12765 0.00000 0.00017 0.00006 0.00023 -3.12742 D93 3.13860 0.00000 0.00005 0.00002 0.00006 3.13866 D94 -0.00102 0.00000 0.00014 0.00004 0.00018 -0.00083 D95 -0.00633 0.00000 -0.00005 -0.00002 -0.00007 -0.00640 D96 3.13724 0.00000 0.00005 0.00001 0.00005 3.13729 D97 -0.00022 -0.00000 -0.00004 -0.00002 -0.00006 -0.00027 D98 -3.13513 -0.00000 -0.00016 -0.00006 -0.00022 -3.13534 D99 3.13938 -0.00000 -0.00013 -0.00004 -0.00018 3.13920 D100 0.00447 -0.00000 -0.00025 -0.00008 -0.00034 0.00413 D101 -3.09879 0.00001 0.00062 0.00016 0.00077 -3.09802 D102 0.02799 0.00001 0.00064 0.00017 0.00081 0.02880 D103 -0.00077 0.00000 0.00002 -0.00001 0.00001 -0.00076 D104 3.12602 0.00000 0.00003 0.00001 0.00004 3.12606 D105 -0.03424 -0.00001 -0.00056 -0.00013 -0.00069 -0.03493 D106 3.09586 -0.00001 -0.00059 -0.00015 -0.00073 3.09513 D107 -3.13122 0.00001 0.00006 0.00004 0.00010 -3.13111 D108 -0.00111 0.00000 0.00003 0.00002 0.00005 -0.00106 D109 3.14156 -0.00000 -0.00010 -0.00003 -0.00013 3.14143 D110 0.00225 -0.00000 -0.00001 -0.00000 -0.00001 0.00224 D111 0.01494 -0.00000 -0.00012 -0.00005 -0.00017 0.01478 D112 -3.12436 -0.00000 -0.00003 -0.00002 -0.00005 -3.12442 D113 -3.14111 0.00000 0.00005 0.00002 0.00008 -3.14103 D114 -0.00164 0.00000 0.00013 0.00004 0.00017 -0.00148 D115 -0.00180 -0.00000 -0.00004 -0.00000 -0.00004 -0.00184 D116 3.13766 0.00000 0.00004 0.00001 0.00005 3.13771 D117 -0.00008 0.00000 0.00008 0.00002 0.00010 0.00002 D118 3.14145 0.00000 0.00007 0.00001 0.00008 3.14153 D119 -3.13951 0.00000 0.00000 0.00000 0.00001 -3.13950 D120 0.00202 -0.00000 -0.00001 -0.00001 -0.00002 0.00201 D121 3.13185 -0.00001 -0.00011 -0.00004 -0.00016 3.13169 D122 0.00155 -0.00000 -0.00008 -0.00003 -0.00011 0.00144 D123 -0.00968 -0.00000 -0.00010 -0.00004 -0.00014 -0.00982 D124 -3.13998 -0.00000 -0.00007 -0.00002 -0.00009 -3.14007 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.036493 0.000006 NO RMS Displacement 0.005774 0.000004 NO Predicted change in Energy=-9.355306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997996 7.960088 6.679625 2 9 0 -2.064831 10.775457 2.822991 3 9 0 2.420101 9.554816 0.018423 4 8 0 1.044876 8.400444 4.454397 5 7 0 1.092385 11.115297 5.123327 6 7 0 2.056313 10.809256 6.015596 7 7 0 2.800150 12.354038 4.535218 8 7 0 -0.522660 7.364102 6.467360 9 7 0 3.819488 4.316648 11.938553 10 6 0 3.054048 11.580341 5.621864 11 6 0 1.557066 12.026622 4.245288 12 6 0 -0.153959 10.397700 5.125086 13 6 0 -0.095298 9.165759 4.178207 14 6 0 -1.388774 8.304641 4.352370 15 6 0 -1.360771 7.081278 3.429217 16 6 0 -1.512525 7.859489 5.780997 17 6 0 -2.201455 7.289274 8.044212 18 6 0 -0.883897 7.042095 7.755070 19 6 0 3.024849 4.784367 11.230444 20 6 0 0.118507 6.472677 8.662143 21 6 0 -0.082943 6.450439 10.049408 22 6 0 0.864858 5.895859 10.894617 23 6 0 2.044285 5.357066 10.361157 24 6 0 2.260858 5.385062 8.977058 25 6 0 1.304480 5.938676 8.139485 26 6 0 0.032469 9.655146 2.744710 27 6 0 1.175368 9.360383 2.002194 28 6 0 1.311006 9.852647 0.711560 29 6 0 0.338124 10.644707 0.116718 30 6 0 -0.807217 10.946474 0.847549 31 6 0 -0.939643 10.451066 2.135417 32 1 0 4.000420 11.589202 6.144484 33 1 0 0.960336 12.413041 3.430996 34 1 0 0.909575 8.007591 5.336292 35 1 0 -2.252706 8.928821 4.106179 36 1 0 -2.738806 7.090801 8.960720 37 1 0 -0.979485 6.890676 10.475609 38 1 0 0.707797 5.883663 11.968431 39 1 0 3.177137 4.970398 8.569103 40 1 0 1.464176 5.957844 7.066701 41 1 0 1.957904 8.757824 2.446529 42 1 0 0.481389 11.014010 -0.893034 43 1 0 -1.600059 11.560808 0.433631 44 1 0 -0.963279 11.069048 4.832500 45 1 0 -0.321282 10.070276 6.152960 46 1 0 -0.468145 6.485601 3.631452 47 1 0 -2.244936 6.457240 3.585053 48 1 0 -1.336662 7.394250 2.382089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865258 0.000000 3 F 8.733301 5.428645 0.000000 4 O 4.635770 4.239393 4.785571 0.000000 5 N 5.395241 3.921104 5.500725 2.796453 0.000000 6 N 5.839926 5.213224 6.137756 3.043472 1.348689 7 N 7.584443 5.393671 5.327430 4.326479 2.190163 8 N 2.554906 5.224660 7.419425 2.753760 4.299565 9 N 9.349281 12.626753 13.095273 8.965961 10.005300 10 C 7.131082 5.889351 5.991927 3.938464 2.076758 11 C 6.573529 4.087356 4.972026 3.668137 1.348107 12 C 4.055501 3.015589 5.780506 2.424059 1.438167 13 C 4.017013 2.882152 4.876720 1.400708 2.470738 14 C 2.850338 2.983453 5.903691 2.437671 3.827574 15 C 3.744057 3.809222 5.660998 2.928879 5.016104 16 C 1.739045 4.190193 7.179620 2.931348 4.221182 17 C 1.716556 6.279593 9.534398 4.965897 5.832616 18 C 2.543364 6.297460 8.779856 4.057058 5.236672 19 C 8.189616 11.510138 12.199685 7.931653 9.006218 20 C 3.981878 7.574733 9.461016 4.720124 5.918241 21 C 4.704467 8.651866 10.794584 6.031471 6.885389 22 C 6.078556 9.876473 11.580084 6.912438 7.784735 23 C 6.764169 10.152229 11.168460 6.719433 7.842079 24 C 6.290032 9.254216 9.882781 5.570064 7.003726 25 C 4.972785 7.937999 8.959505 4.439321 5.994964 26 C 5.247904 2.379053 3.625396 2.349952 2.985512 27 C 6.423096 3.629743 2.350003 2.636629 3.581631 28 C 7.600466 4.087298 1.341355 4.023500 4.594102 29 C 7.836366 3.621492 2.352053 4.934742 5.084929 30 C 6.908772 2.348023 3.611059 4.787679 4.681802 31 C 5.575986 1.357954 4.070971 3.677096 3.673956 32 H 7.901561 6.962886 6.645657 4.664741 3.118335 33 H 6.786072 3.493278 4.684658 4.141911 2.136717 34 H 4.132301 4.777537 5.740673 0.974873 3.120355 35 H 2.848952 2.256532 6.239931 3.357750 4.123701 36 H 2.454838 7.190455 10.613687 6.028130 6.752790 37 H 4.430295 8.650553 11.314043 6.529351 7.126500 38 H 6.783502 10.735744 12.617926 7.931489 8.623999 39 H 7.116223 9.705398 9.731604 5.765636 7.347064 40 H 4.906097 7.326143 7.970585 3.600867 5.523971 41 H 6.566310 4.516078 2.597022 2.234474 3.670429 42 H 8.875682 4.510985 2.592027 5.978567 6.048155 43 H 7.343832 2.557700 4.511994 5.757616 5.425955 44 H 4.149407 2.310355 6.075813 3.361115 2.076650 45 H 3.448923 3.824388 6.738949 2.745877 2.037319 46 H 4.226774 4.648213 5.551218 2.575479 5.108330 47 H 3.521652 4.388641 6.639156 3.918503 5.933085 48 H 4.642092 3.486716 4.936419 3.313399 5.221192 6 7 8 9 10 6 N 0.000000 7 N 2.265207 0.000000 8 N 4.327156 6.298706 0.000000 9 N 8.963491 10.974883 7.620707 0.000000 10 C 1.321012 1.357892 5.593244 9.656485 0.000000 11 C 2.205724 1.317771 5.567940 11.124234 2.082087 12 C 2.418200 3.591930 3.337718 9.959458 3.454959 13 C 3.272081 4.321597 2.944287 9.953009 4.222882 14 C 4.572532 5.829077 2.471427 10.028970 5.663965 15 C 5.680109 6.807239 3.164290 10.338620 6.673822 16 C 4.636030 6.352331 1.302434 8.882431 5.892678 17 C 5.885079 7.936053 2.304433 7.762355 7.204259 18 C 5.085480 7.221938 1.375637 6.859404 6.376022 19 C 8.026954 10.108237 6.475092 1.162596 8.811486 20 C 5.437391 7.668972 2.454141 5.392641 6.629399 21 C 6.312476 8.577354 3.722795 4.832276 7.467246 22 C 7.026087 9.267977 4.866369 3.509066 8.056539 23 C 6.972118 9.136220 5.077308 2.592681 7.887311 24 C 6.183364 8.281752 4.238297 3.513016 7.089991 25 C 5.366443 7.508970 2.857670 4.836234 6.420887 26 C 4.015795 4.260281 4.406265 11.285735 4.595033 27 C 4.356913 4.244772 5.177465 11.452592 4.643238 28 C 5.440899 4.805712 6.533332 12.766564 5.489464 29 C 6.146220 5.339150 7.199582 13.853520 6.209532 30 C 5.909936 5.347265 6.670580 13.724845 6.172945 31 C 4.915267 4.833880 5.335631 12.505274 5.420345 32 H 2.098685 2.148339 6.197900 9.300215 1.081125 33 H 3.233179 2.146556 6.075407 12.087384 3.142757 34 H 3.102546 4.807036 1.935120 8.104351 4.176705 35 H 5.074402 6.119440 3.319124 10.931137 6.122867 36 H 6.744911 8.829879 3.347064 7.718461 8.053638 37 H 6.668063 8.911915 4.061881 5.638791 7.862646 38 H 7.843227 10.074540 5.828165 3.484114 8.845109 39 H 6.470619 8.422143 4.882175 3.491876 7.238281 40 H 4.999165 7.007463 2.506848 5.654729 6.018947 41 H 4.117802 4.243201 4.925722 10.643686 4.387583 42 H 7.088828 6.052953 8.276796 14.854197 7.027318 43 H 6.715074 6.067460 7.428258 14.636003 6.969853 44 H 3.253482 3.987854 4.073517 10.907142 4.125947 45 H 2.493576 4.192374 2.731809 9.150044 3.735668 46 H 5.545360 6.777691 2.969362 9.596670 6.505686 47 H 6.583945 7.818435 3.477978 10.542312 7.646829 48 H 6.031328 6.807986 4.165687 11.286430 6.877342 11 12 13 14 15 11 C 0.000000 12 C 2.520919 0.000000 13 C 3.304443 1.554896 0.000000 14 C 4.747903 2.550051 1.563630 0.000000 15 C 5.799670 3.915485 2.550974 1.532844 0.000000 16 C 5.398684 2.952700 2.506753 1.501483 2.481836 17 C 7.141482 4.730312 4.785717 3.914219 4.695550 18 C 6.566762 4.325472 4.233885 3.664326 4.352234 19 C 10.168434 8.881989 8.869383 8.898331 9.239513 20 C 7.240467 5.290635 5.234891 4.919566 5.471944 21 C 8.214089 6.311487 6.468703 6.131844 6.771834 22 C 9.070777 7.388644 7.531555 7.326806 7.879774 23 C 9.062241 7.593202 7.570524 7.521942 7.913223 24 C 8.185065 6.767243 6.547833 6.575067 6.838998 25 C 7.231297 5.576427 5.297656 5.214753 5.531340 26 C 3.193748 2.500466 1.520111 2.535423 3.005739 27 C 3.505138 3.549027 2.527351 3.634934 3.696311 28 C 4.156194 4.682139 3.803571 4.789639 4.712170 29 C 4.521128 5.038543 4.344058 5.137980 5.153341 30 C 4.277989 4.361791 3.843314 4.427332 4.680937 31 C 3.628703 3.091645 2.556937 3.118292 3.634108 32 H 3.125422 4.440463 5.149197 6.560749 7.512418 33 H 1.080961 2.858880 3.495359 4.821432 5.815087 34 H 4.214516 2.624564 1.921531 2.517687 3.106358 35 H 4.912238 2.756903 2.171575 1.093887 2.160379 36 H 8.065490 5.685868 5.845170 4.953067 5.700578 37 H 8.463388 6.450489 6.753892 6.297687 7.059274 38 H 9.904753 8.243211 8.491449 8.262029 8.867437 39 H 8.432692 7.239687 6.898539 7.053053 7.174040 40 H 6.693210 5.108870 4.589779 4.584144 4.740646 41 H 3.752498 3.784683 2.716754 3.877868 3.845788 42 H 5.346477 6.082867 5.428267 6.192936 6.127136 43 H 4.971232 5.045173 4.692805 5.099391 5.394162 44 H 2.759330 1.091473 2.191803 2.837872 4.246117 45 H 3.315824 1.091663 2.183775 2.738455 4.175335 46 H 5.931372 4.199306 2.760652 2.162449 1.092022 47 H 6.775628 4.719228 3.508396 2.175931 1.093369 48 H 5.770965 4.235981 2.811630 2.171067 1.093165 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227166 1.371371 0.000000 19 C 7.729205 6.613690 5.696829 0.000000 20 C 3.589501 2.535921 1.466913 4.230057 0.000000 21 C 4.716827 3.035219 2.501115 3.718738 1.401992 22 C 5.971340 4.412334 3.772103 2.452296 2.423572 23 C 6.315923 5.208452 4.266763 1.430087 2.799974 24 C 5.529559 4.940493 3.758791 2.454029 2.423169 25 C 4.145781 3.758294 2.480787 3.721038 1.401735 26 C 3.851030 6.218720 5.724636 10.231642 6.719489 27 C 4.874096 7.224846 6.535335 10.465232 7.335579 28 C 6.135488 8.525025 7.894798 11.801341 8.721126 29 C 6.577721 8.975163 8.533262 12.848229 9.512012 30 C 5.862239 8.192128 7.934979 12.667312 9.052056 31 C 4.509404 6.819308 6.573027 11.425769 7.716568 32 H 6.665992 7.782133 6.864890 8.551286 6.898310 33 H 5.689674 7.584964 7.137637 11.103615 7.959994 34 H 2.467036 4.186564 3.162153 7.043052 3.747404 35 H 2.120461 4.266010 4.329870 9.786942 5.693163 36 H 3.493606 1.080798 2.212837 6.609917 2.938616 37 H 4.823081 2.750233 2.726426 4.587048 2.160779 38 H 6.864259 5.083207 4.650578 2.668672 3.409654 39 H 6.173597 5.880642 4.631045 2.672178 3.408917 40 H 3.758994 4.020583 2.676360 4.598858 2.149724 41 H 4.895871 7.126777 6.261003 9.699685 6.873073 42 H 7.646528 10.047172 9.614042 13.865654 10.585688 43 H 6.503980 8.748064 8.633372 13.560276 9.826035 44 H 3.391547 5.112227 4.976350 9.815094 6.079725 45 H 2.538700 3.853032 3.471768 8.057188 4.408190 46 H 2.756600 4.808607 4.181717 8.534628 5.064798 47 H 2.706455 4.536328 4.425327 9.435102 5.600263 48 H 3.435106 5.728745 5.403511 10.204295 6.511981 21 22 23 24 25 21 C 0.000000 22 C 1.385736 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788972 2.426265 1.401220 0.000000 25 C 2.415502 2.790315 2.412760 1.386607 0.000000 26 C 7.977599 9.013662 8.973916 7.876643 6.673362 27 C 8.649207 9.548536 9.308804 8.101247 7.027879 28 C 10.035614 10.933887 10.670646 9.443517 8.396028 29 C 10.790159 11.789492 11.654127 10.481718 9.351223 30 C 10.267090 11.368735 11.396547 10.316556 9.094484 31 C 8.908997 10.036420 10.124992 9.094816 7.838787 32 H 7.637354 8.050445 7.774723 7.038530 6.570887 33 H 8.969083 9.909007 9.949315 9.046693 8.012846 34 H 5.061944 5.946124 5.793282 4.686023 3.506316 35 H 6.795015 8.062317 8.387271 7.527015 6.153218 36 H 2.940904 4.260779 5.276838 5.282656 4.283688 37 H 1.085930 2.137015 3.392380 3.874578 3.402981 38 H 2.151547 1.085308 2.155652 3.407186 3.875550 39 H 3.874266 3.407511 2.155070 1.085329 2.151506 40 H 3.395993 3.875044 3.398662 2.147614 1.084774 41 H 8.203222 8.986422 8.614752 7.356298 6.386259 42 H 11.869360 12.856564 12.692536 11.500882 10.393406 43 H 10.994576 12.149062 12.260646 11.226606 9.971204 44 H 7.023011 8.176383 8.499308 7.738225 6.511497 45 H 5.323752 6.427753 6.746790 6.049315 4.864104 46 H 6.429602 7.407986 7.271508 6.101979 4.874801 47 H 6.816315 7.963398 8.094652 7.108127 5.797423 48 H 7.826262 8.919361 8.902047 7.776414 6.499379 26 27 28 29 30 26 C 0.000000 27 C 1.394430 0.000000 28 C 2.409848 1.387970 0.000000 29 C 2.824713 2.430121 1.388415 0.000000 30 C 2.443731 2.789182 2.387848 1.391756 0.000000 31 C 1.396327 2.383403 2.729633 2.396942 1.386207 32 H 5.571685 5.486995 6.305969 7.116070 7.182200 33 H 2.989634 3.377342 3.751523 3.807702 3.456771 34 H 3.193751 3.607894 4.995351 5.875789 5.633225 35 H 2.757384 4.045329 5.007688 5.056923 4.096222 36 H 7.272867 8.300171 9.595698 10.015693 9.188079 37 H 8.272433 9.085241 10.457356 11.096642 10.448862 38 H 9.987852 10.565609 11.951312 12.777610 12.312650 39 H 8.109214 8.148824 9.437149 10.568850 10.545661 40 H 5.865103 6.108184 7.455252 8.457952 8.289965 41 H 2.145087 1.082992 2.151101 3.407644 3.872056 42 H 3.909121 3.405648 2.147498 1.084669 2.166725 43 H 3.411419 3.873662 3.386644 2.167078 1.085050 44 H 2.710996 3.937510 4.861497 4.910430 3.989889 45 H 3.451614 4.469090 5.685118 6.099263 5.399189 46 H 3.329105 3.690527 4.798766 5.504688 5.269200 47 H 4.014891 4.757327 5.694776 6.019670 5.451071 48 H 2.667895 3.212522 3.980519 4.301429 3.905563 31 32 33 34 35 31 C 0.000000 32 H 6.463142 0.000000 33 H 3.022878 4.157384 0.000000 34 H 4.431228 4.799420 4.800075 0.000000 35 H 2.815186 7.094639 4.787411 3.515944 0.000000 36 H 7.817489 8.578109 8.519843 5.223759 5.213557 37 H 9.068449 8.101497 9.158930 5.588258 6.807699 38 H 10.966467 8.792775 10.751016 6.966854 8.936027 39 H 9.400953 7.096840 9.311675 4.981711 8.066597 40 H 7.091189 6.244614 7.425751 2.739227 5.604160 41 H 3.370406 5.085612 3.914707 3.164265 4.529118 42 H 3.392307 7.889302 4.569892 6.930108 6.067571 43 H 2.136294 7.998751 4.033128 6.554365 4.565185 44 H 2.767078 5.160443 2.733282 3.624073 2.602064 45 H 4.082649 4.580864 3.813159 2.537051 3.036879 46 H 4.264428 7.233957 6.100433 2.668528 3.062572 47 H 4.444758 8.478926 6.765284 3.927004 2.525934 48 H 3.092345 7.761294 5.618245 3.761526 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.330268 0.000000 38 H 4.731023 2.467694 0.000000 39 H 6.296654 4.959812 4.299666 0.000000 40 H 4.747205 4.296779 4.960300 2.483243 0.000000 41 H 8.201995 8.751035 10.024480 7.301851 5.424910 42 H 11.084118 12.181218 13.848791 11.546616 9.480932 43 H 9.694790 11.092185 13.061692 11.508302 9.207626 44 H 6.001761 7.021662 8.977874 8.264307 6.083470 45 H 4.754493 5.406328 7.239229 6.639687 4.575465 46 H 5.824368 6.875175 8.440995 6.321733 3.976597 47 H 5.435357 7.019188 8.906664 7.513343 5.111632 48 H 6.733236 8.117033 9.917643 8.032968 5.643895 41 42 43 44 45 41 H 0.000000 42 H 4.292220 0.000000 43 H 4.956569 2.528132 0.000000 44 H 4.423565 5.905238 4.471842 0.000000 45 H 4.544760 7.154086 6.047122 1.775759 0.000000 46 H 3.528845 6.471405 6.104508 4.763996 4.385141 47 H 4.924711 6.946241 6.032722 4.946467 4.832041 48 H 3.566181 5.209070 4.607177 4.432614 4.734087 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772251 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343055 0.0740523 0.0660936 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2803428672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2259802192 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.002402 0.002197 -0.002575 Rot= 1.000000 -0.000085 0.000040 -0.000052 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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(RAPFD) = -1794.24254068 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003243 0.000000076 0.000000473 2 9 -0.000001028 -0.000001372 -0.000000217 3 9 0.000001455 0.000001053 0.000000108 4 8 0.000001535 -0.000004821 0.000004102 5 7 -0.000002758 -0.000000072 -0.000000564 6 7 0.000001785 0.000001932 0.000001381 7 7 -0.000001000 0.000001115 0.000005000 8 7 -0.000007060 0.000002207 -0.000000843 9 7 -0.000002892 0.000001221 0.000001052 10 6 -0.000000408 0.000000149 0.000000291 11 6 -0.000000010 -0.000000060 0.000000242 12 6 -0.000000687 0.000003814 0.000002753 13 6 -0.000002765 -0.000002077 -0.000004326 14 6 -0.000001658 0.000001496 -0.000001846 15 6 0.000000106 -0.000001171 -0.000002368 16 6 0.000004798 -0.000002937 -0.000000124 17 6 0.000001735 -0.000001537 -0.000001932 18 6 0.000000291 -0.000002604 0.000004374 19 6 0.000001834 0.000000559 -0.000003394 20 6 -0.000000596 -0.000000012 0.000000498 21 6 0.000000441 -0.000001201 -0.000001763 22 6 -0.000001215 0.000000249 -0.000002247 23 6 -0.000000351 -0.000000285 0.000001954 24 6 -0.000000328 0.000000725 0.000001825 25 6 0.000001120 -0.000000163 0.000001142 26 6 -0.000002329 0.000001519 -0.000000588 27 6 0.000001268 -0.000000671 -0.000000204 28 6 -0.000000409 0.000001941 -0.000001112 29 6 0.000001042 0.000000619 0.000000692 30 6 0.000000259 -0.000000161 0.000000905 31 6 0.000002087 0.000000806 -0.000002621 32 1 -0.000001612 0.000000966 0.000000855 33 1 -0.000001680 0.000001304 -0.000001217 34 1 0.000004534 0.000001082 -0.000000962 35 1 0.000002405 -0.000001847 0.000001370 36 1 -0.000000078 -0.000000906 -0.000001559 37 1 -0.000000659 -0.000001300 -0.000000357 38 1 -0.000000815 -0.000000249 -0.000000505 39 1 0.000000218 0.000000571 0.000000344 40 1 0.000000947 -0.000000475 0.000001749 41 1 0.000000298 0.000001266 -0.000000388 42 1 0.000000941 0.000000113 0.000001531 43 1 0.000000851 -0.000000738 -0.000000140 44 1 -0.000000352 -0.000000263 -0.000000769 45 1 -0.000000146 0.000000778 -0.000000772 46 1 0.000000606 0.000000114 -0.000001004 47 1 0.000002429 0.000000346 -0.000001200 48 1 0.000001090 -0.000001099 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007060 RMS 0.000001764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007422 RMS 0.000001531 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 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 DE= -9.33D-07 DEPred=-9.36D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.84D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 ITU= 1 -1 1 0 1 0 Eigenvalues --- 0.00009 0.00151 0.00275 0.00344 0.00421 Eigenvalues --- 0.00510 0.00841 0.00941 0.01389 0.01547 Eigenvalues --- 0.01766 0.01801 0.01944 0.01988 0.02079 Eigenvalues --- 0.02104 0.02149 0.02159 0.02166 0.02170 Eigenvalues --- 0.02205 0.02209 0.02223 0.02244 0.02274 Eigenvalues --- 0.02307 0.02322 0.02352 0.02380 0.02391 Eigenvalues --- 0.02506 0.03001 0.03470 0.04172 0.04455 Eigenvalues --- 0.04614 0.04791 0.05219 0.05398 0.05514 Eigenvalues --- 0.05567 0.05702 0.05763 0.05990 0.07129 Eigenvalues --- 0.07252 0.07767 0.08374 0.09005 0.12049 Eigenvalues --- 0.13726 0.13800 0.14511 0.15077 0.15609 Eigenvalues --- 0.15768 0.15917 0.15960 0.15967 0.15987 Eigenvalues --- 0.15999 0.16011 0.16089 0.16451 0.17191 Eigenvalues --- 0.17839 0.19114 0.19935 0.21685 0.22019 Eigenvalues --- 0.22237 0.22420 0.22683 0.22949 0.23394 Eigenvalues --- 0.23552 0.23839 0.24230 0.24790 0.24832 Eigenvalues --- 0.25043 0.25106 0.25534 0.25736 0.26488 Eigenvalues --- 0.27495 0.28795 0.29157 0.30066 0.30462 Eigenvalues --- 0.32060 0.33470 0.34513 0.36336 0.37052 Eigenvalues --- 0.37685 0.39230 0.40321 0.41474 0.42229 Eigenvalues --- 0.42750 0.43862 0.45034 0.45680 0.45705 Eigenvalues --- 0.46352 0.46790 0.47200 0.47372 0.47711 Eigenvalues --- 0.47805 0.48632 0.49185 0.49262 0.49718 Eigenvalues --- 0.49907 0.50149 0.50916 0.51480 0.51850 Eigenvalues --- 0.52328 0.53597 0.54938 0.56083 0.58709 Eigenvalues --- 0.59609 0.61370 0.61973 0.62368 0.63378 Eigenvalues --- 0.64593 0.64811 0.66545 0.67488 0.72626 Eigenvalues --- 0.74597 0.77823 1.37310 Eigenvalue 1 is 9.14D-05 Eigenvector: D76 D75 D74 D16 D73 1 0.36502 0.36420 0.30700 0.30671 0.30618 D15 D14 D13 D12 D9 1 0.29550 0.25175 0.19169 0.18917 -0.13631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.04860342D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98337 0.02880 -0.01217 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023061 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 3.28632 0.00000 -0.00000 0.00003 0.00003 3.28635 R2 3.24382 0.00000 0.00000 -0.00001 -0.00001 3.24381 R3 2.56616 0.00000 -0.00001 0.00001 0.00001 2.56617 R4 2.53479 0.00000 -0.00000 -0.00000 -0.00000 2.53479 R5 2.64695 0.00001 0.00000 0.00002 0.00002 2.64697 R6 1.84224 -0.00000 0.00001 -0.00001 -0.00001 1.84224 R7 2.54865 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54755 0.00000 -0.00001 0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00001 -0.00001 -0.00000 2.71774 R10 2.49635 -0.00000 0.00001 -0.00001 -0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 -0.00000 -0.00001 2.56604 R12 2.49023 0.00000 -0.00000 0.00001 0.00001 2.49024 R13 2.46124 -0.00000 -0.00000 -0.00001 -0.00001 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00001 2.59959 R15 2.19699 -0.00000 0.00000 -0.00001 -0.00000 2.19698 R16 2.04303 -0.00000 -0.00000 0.00000 -0.00000 2.04303 R17 2.04272 0.00000 -0.00001 0.00002 0.00001 2.04273 R18 2.93833 0.00001 -0.00002 0.00002 0.00001 2.93833 R19 2.06259 0.00000 -0.00000 0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95483 0.00000 -0.00001 -0.00000 -0.00001 2.95483 R22 2.87259 0.00000 -0.00001 0.00001 0.00001 2.87260 R23 2.89666 0.00000 0.00000 0.00001 0.00001 2.89667 R24 2.83739 0.00000 -0.00000 0.00002 0.00002 2.83741 R25 2.06715 -0.00000 0.00001 -0.00001 -0.00001 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59152 -0.00000 0.00000 -0.00001 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00001 2.04241 R31 2.77206 0.00000 -0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 0.00001 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 -0.00000 0.00001 0.00001 2.64890 R35 2.61866 -0.00000 0.00000 -0.00001 -0.00001 2.61865 R36 2.05211 -0.00000 -0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 0.00000 0.00000 2.62031 R41 2.05097 -0.00000 -0.00000 0.00001 0.00000 2.05098 R42 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R43 2.63509 0.00000 -0.00001 0.00001 0.00001 2.63510 R44 2.63867 -0.00000 -0.00000 0.00001 0.00001 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00001 -0.00001 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04973 -0.00000 0.00000 -0.00001 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 -0.00000 0.00000 -0.00001 -0.00001 1.56259 A2 1.86041 0.00001 -0.00003 0.00003 -0.00000 1.86041 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10059 -0.00000 0.00000 -0.00000 0.00000 2.10059 A5 2.26116 0.00000 0.00000 0.00001 0.00001 2.26117 A6 1.78255 0.00000 -0.00000 0.00001 0.00000 1.78255 A7 1.78327 0.00000 0.00000 0.00000 0.00000 1.78327 A8 1.96358 0.00000 0.00001 0.00000 0.00001 1.96358 A9 2.01515 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 0.00000 0.00000 0.00001 0.00001 2.14363 A14 2.21138 0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94109 0.00001 -0.00000 0.00002 0.00001 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 -0.00001 0.00000 -0.00000 1.85838 A18 1.93057 -0.00000 0.00001 -0.00002 -0.00001 1.93056 A19 1.91934 -0.00000 -0.00000 -0.00000 -0.00001 1.91933 A20 1.89994 0.00000 0.00000 0.00000 0.00001 1.89995 A21 1.92147 -0.00000 -0.00001 0.00001 0.00001 1.92147 A22 1.92890 0.00000 -0.00000 0.00001 0.00001 1.92891 A23 1.86861 0.00000 -0.00001 0.00001 0.00001 1.86861 A24 1.91484 -0.00000 0.00000 -0.00002 -0.00001 1.91482 A25 1.89902 -0.00000 0.00002 -0.00003 -0.00002 1.89901 A26 1.93036 -0.00000 -0.00000 0.00001 0.00001 1.93037 A27 1.93621 -0.00000 0.00000 -0.00000 0.00000 1.93621 A28 1.91498 0.00000 0.00001 0.00003 0.00004 1.91502 A29 1.89022 -0.00000 0.00000 -0.00001 -0.00001 1.89020 A30 1.91550 -0.00000 -0.00002 0.00001 -0.00000 1.91550 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89465 -0.00000 0.00000 -0.00003 -0.00003 1.89462 A33 1.91638 0.00000 -0.00001 0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 0.00000 0.00001 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 0.00000 1.89182 A38 1.89417 -0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14708 -0.00000 -0.00001 -0.00003 -0.00003 2.14705 A41 2.15501 0.00001 0.00001 0.00003 0.00004 2.15504 A42 1.92693 0.00000 0.00000 0.00001 0.00001 1.92694 A43 2.11200 -0.00000 -0.00001 -0.00000 -0.00001 2.11199 A44 2.24383 -0.00000 0.00001 -0.00001 -0.00000 2.24383 A45 1.99047 -0.00000 -0.00001 -0.00000 -0.00001 1.99046 A46 2.08317 0.00000 -0.00000 0.00001 0.00001 2.08318 A47 2.20945 -0.00000 0.00001 -0.00001 0.00000 2.20946 A48 2.11745 -0.00000 0.00000 -0.00001 -0.00001 2.11744 A49 2.08918 0.00000 0.00000 0.00002 0.00002 2.08920 A50 2.07656 -0.00000 -0.00000 -0.00001 -0.00001 2.07655 A51 2.10784 0.00000 0.00000 0.00000 0.00001 2.10785 A52 2.09503 0.00000 0.00001 -0.00000 0.00000 2.09503 A53 2.08007 -0.00000 -0.00001 0.00000 -0.00001 2.08006 A54 2.09101 0.00000 0.00000 0.00001 0.00001 2.09102 A55 2.10481 -0.00000 -0.00000 0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00001 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09227 -0.00000 -0.00000 -0.00000 -0.00001 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 0.00000 2.09213 A61 2.08764 0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A63 2.10648 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07895 0.00000 0.00000 0.00001 0.00001 2.07896 A65 2.09773 -0.00000 -0.00000 -0.00001 -0.00001 2.09772 A66 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 A67 2.13706 -0.00000 -0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00001 -0.00001 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 -0.00000 0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 -0.00001 0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00000 -0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 0.00000 2.05352 A83 2.14433 0.00000 -0.00000 0.00000 -0.00000 2.14433 A84 3.14465 0.00000 -0.00001 0.00005 0.00005 3.14470 A85 3.14218 0.00000 0.00001 0.00005 0.00006 3.14225 D1 -0.00077 -0.00000 0.00001 -0.00002 -0.00001 -0.00079 D2 -3.14067 -0.00000 -0.00003 -0.00002 -0.00005 -3.14073 D3 0.00839 0.00000 -0.00001 0.00003 0.00002 0.00840 D4 -3.10461 -0.00000 -0.00003 0.00002 -0.00001 -3.10463 D5 1.18947 -0.00000 -0.00003 -0.00014 -0.00017 1.18930 D6 -0.92861 -0.00000 -0.00003 -0.00013 -0.00016 -0.92877 D7 -3.03211 -0.00000 -0.00002 -0.00016 -0.00018 -3.03230 D8 0.01234 0.00000 -0.00002 0.00001 -0.00001 0.01233 D9 3.04800 0.00000 0.00004 0.00006 0.00009 3.04809 D10 -0.01516 -0.00000 0.00002 -0.00003 -0.00001 -0.01516 D11 3.12939 0.00000 0.00000 -0.00001 -0.00000 3.12938 D12 -3.03814 -0.00000 -0.00004 -0.00008 -0.00012 -3.03825 D13 0.10641 -0.00000 -0.00006 -0.00006 -0.00012 0.10629 D14 -1.58727 -0.00000 -0.00007 0.00004 -0.00003 -1.58730 D15 2.55580 -0.00000 -0.00008 0.00006 -0.00002 2.55578 D16 0.50353 0.00000 -0.00008 0.00005 -0.00003 0.50350 D17 1.42490 0.00000 -0.00001 0.00010 0.00009 1.42499 D18 -0.71522 0.00000 -0.00002 0.00012 0.00010 -0.71512 D19 -2.76749 0.00000 -0.00002 0.00011 0.00009 -2.76740 D20 -0.00607 0.00000 0.00001 0.00001 0.00002 -0.00605 D21 3.12777 -0.00000 0.00001 -0.00001 0.00000 3.12778 D22 -0.00258 -0.00000 0.00000 -0.00003 -0.00002 -0.00261 D23 -3.13628 -0.00000 0.00000 -0.00001 -0.00001 -3.13629 D24 0.01046 0.00000 -0.00002 0.00003 0.00002 0.01047 D25 -3.13423 -0.00000 0.00000 0.00001 0.00002 -3.13421 D26 -0.00715 0.00000 0.00000 0.00001 0.00001 -0.00715 D27 3.13274 0.00000 0.00004 0.00001 0.00005 3.13278 D28 0.01401 -0.00000 -0.00001 0.00002 0.00001 0.01401 D29 -3.14048 0.00000 -0.00000 0.00001 0.00001 -3.14047 D30 0.88139 -0.00000 0.00003 -0.00012 -0.00009 0.88130 D31 3.00784 0.00000 0.00003 -0.00011 -0.00009 3.00776 D32 -1.16137 -0.00000 0.00003 -0.00013 -0.00009 -1.16146 D33 3.01122 -0.00000 0.00003 -0.00012 -0.00009 3.01113 D34 -1.14551 0.00000 0.00003 -0.00011 -0.00008 -1.14559 D35 0.96847 -0.00000 0.00004 -0.00013 -0.00009 0.96837 D36 -1.17281 -0.00000 0.00004 -0.00014 -0.00009 -1.17290 D37 0.95365 0.00000 0.00004 -0.00013 -0.00009 0.95356 D38 3.06762 -0.00000 0.00004 -0.00014 -0.00010 3.06753 D39 -1.02050 -0.00000 -0.00001 -0.00006 -0.00007 -1.02057 D40 1.09889 0.00000 -0.00002 -0.00003 -0.00005 1.09884 D41 -3.11898 0.00000 -0.00001 -0.00006 -0.00006 -3.11904 D42 3.14068 -0.00000 0.00000 -0.00007 -0.00007 3.14061 D43 -1.02312 0.00000 -0.00001 -0.00004 -0.00005 -1.02317 D44 1.04221 -0.00000 -0.00000 -0.00007 -0.00007 1.04214 D45 1.04570 0.00000 -0.00002 -0.00003 -0.00005 1.04565 D46 -3.11810 0.00000 -0.00003 0.00000 -0.00003 -3.11813 D47 -1.05278 0.00000 -0.00002 -0.00002 -0.00005 -1.05282 D48 -0.04905 0.00000 0.00001 -0.00005 -0.00004 -0.04909 D49 3.13923 0.00000 -0.00001 0.00001 -0.00000 3.13922 D50 2.02713 0.00000 0.00001 -0.00005 -0.00004 2.02709 D51 -1.06779 0.00000 -0.00001 0.00001 -0.00000 -1.06779 D52 -2.15162 -0.00000 0.00002 -0.00008 -0.00006 -2.15168 D53 1.03665 -0.00000 -0.00000 -0.00002 -0.00002 1.03663 D54 0.99811 0.00000 -0.00005 0.00002 -0.00002 0.99808 D55 3.09735 0.00000 -0.00005 0.00003 -0.00002 3.09733 D56 -1.08688 0.00000 -0.00005 0.00002 -0.00002 -1.08690 D57 -1.12098 -0.00000 -0.00005 -0.00002 -0.00007 -1.12105 D58 0.97826 -0.00000 -0.00005 -0.00001 -0.00007 0.97819 D59 3.07722 -0.00000 -0.00005 -0.00002 -0.00007 3.07715 D60 3.08379 0.00000 -0.00004 0.00000 -0.00004 3.08376 D61 -1.10015 0.00000 -0.00004 0.00001 -0.00003 -1.10018 D62 0.99881 0.00000 -0.00004 0.00000 -0.00004 0.99877 D63 2.33897 0.00000 0.00014 0.00010 0.00025 2.33922 D64 -0.80076 0.00000 0.00010 0.00010 0.00020 -0.80056 D65 -1.81243 0.00000 0.00015 0.00012 0.00027 -1.81216 D66 1.33102 0.00000 0.00010 0.00012 0.00023 1.33125 D67 0.27640 0.00000 0.00014 0.00012 0.00026 0.27665 D68 -2.86333 -0.00000 0.00010 0.00012 0.00021 -2.86312 D69 -0.01428 -0.00000 0.00002 -0.00003 -0.00002 -0.01429 D70 3.14131 -0.00000 0.00000 -0.00002 -0.00002 3.14129 D71 3.09597 0.00000 0.00004 -0.00002 0.00002 3.09599 D72 -0.03162 -0.00000 0.00002 -0.00001 0.00002 -0.03161 D73 2.84866 0.00000 0.00017 -0.00006 0.00011 2.84877 D74 -0.29240 0.00000 0.00016 -0.00005 0.00011 -0.29229 D75 -0.30760 0.00000 0.00018 -0.00007 0.00011 -0.30749 D76 2.83453 0.00000 0.00017 -0.00006 0.00011 2.83464 D77 3.12861 0.00000 -0.00000 0.00001 0.00001 3.12862 D78 -0.03688 0.00000 0.00000 0.00001 0.00002 -0.03687 D79 -0.01352 0.00000 0.00001 -0.00000 0.00001 -0.01351 D80 3.10417 0.00000 0.00001 0.00000 0.00002 3.10419 D81 -3.13199 -0.00000 0.00000 -0.00001 -0.00001 -3.13200 D82 0.00314 -0.00000 -0.00000 -0.00001 -0.00002 0.00313 D83 0.01013 -0.00000 -0.00001 -0.00000 -0.00001 0.01012 D84 -3.13792 -0.00000 -0.00001 -0.00000 -0.00002 -3.13794 D85 0.00700 -0.00000 -0.00001 0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 0.00000 3.13736 D87 -3.11090 -0.00000 -0.00001 -0.00000 -0.00001 -3.11091 D88 0.01946 -0.00000 -0.00000 -0.00000 -0.00001 0.01945 D89 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D90 0.00305 -0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 -0.00000 0.00001 0.00001 0.01072 D92 -3.12742 -0.00000 -0.00001 0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 -0.00000 -0.00001 -0.00001 3.13865 D94 -0.00083 -0.00000 -0.00001 -0.00000 -0.00001 -0.00084 D95 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D96 3.13729 0.00000 -0.00000 0.00001 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00001 0.00001 0.00001 -3.13533 D99 3.13920 -0.00000 0.00001 -0.00001 -0.00000 3.13920 D100 0.00413 -0.00000 0.00001 -0.00000 0.00001 0.00414 D101 -3.09802 0.00000 -0.00002 0.00007 0.00005 -3.09797 D102 0.02880 0.00000 -0.00002 0.00005 0.00003 0.02883 D103 -0.00076 0.00000 -0.00000 0.00001 0.00001 -0.00075 D104 3.12606 0.00000 -0.00000 -0.00000 -0.00000 3.12606 D105 -0.03493 -0.00000 0.00002 -0.00009 -0.00007 -0.03499 D106 3.09513 -0.00000 0.00002 -0.00007 -0.00005 3.09508 D107 -3.13111 -0.00000 -0.00000 -0.00003 -0.00003 -3.13115 D108 -0.00106 -0.00000 -0.00000 -0.00001 -0.00001 -0.00107 D109 3.14143 -0.00000 0.00000 -0.00001 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00001 0.00001 0.01479 D112 -3.12442 0.00000 0.00000 0.00001 0.00001 -3.12440 D113 -3.14103 -0.00000 -0.00000 -0.00001 -0.00001 -3.14104 D114 -0.00148 0.00000 -0.00000 -0.00000 -0.00001 -0.00148 D115 -0.00184 -0.00000 0.00000 -0.00002 -0.00001 -0.00186 D116 3.13771 -0.00000 -0.00000 -0.00001 -0.00001 3.13770 D117 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00004 D118 3.14153 0.00000 -0.00000 0.00002 0.00002 3.14155 D119 -3.13950 0.00000 -0.00000 0.00001 0.00001 -3.13949 D120 0.00201 0.00000 0.00000 0.00002 0.00002 0.00202 D121 3.13169 0.00000 0.00000 0.00001 0.00002 3.13171 D122 0.00144 0.00000 0.00000 -0.00001 -0.00000 0.00143 D123 -0.00982 0.00000 0.00000 0.00001 0.00001 -0.00980 D124 -3.14007 -0.00000 0.00000 -0.00001 -0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001201 0.000006 NO RMS Displacement 0.000231 0.000004 NO Predicted change in Energy=-2.255672D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998071 7.959824 6.679563 2 9 0 -2.064867 10.775466 2.823019 3 9 0 2.419953 9.554834 0.018260 4 8 0 1.044858 8.400335 4.454266 5 7 0 1.092567 11.115142 5.123298 6 7 0 2.056429 10.809027 6.015612 7 7 0 2.800409 12.353866 4.535374 8 7 0 -0.522643 7.364162 6.467387 9 7 0 3.819491 4.316973 11.938800 10 6 0 3.054217 11.580091 5.621982 11 6 0 1.557331 12.026498 4.245338 12 6 0 -0.153845 10.397666 5.125020 13 6 0 -0.095296 9.165717 4.178138 14 6 0 -1.388815 8.304684 4.352380 15 6 0 -1.360991 7.081364 3.429156 16 6 0 -1.512526 7.859464 5.780999 17 6 0 -2.201514 7.289009 8.044133 18 6 0 -0.883907 7.042024 7.755060 19 6 0 3.024903 4.784628 11.230595 20 6 0 0.118517 6.472684 8.662162 21 6 0 -0.083083 6.450223 10.049400 22 6 0 0.864730 5.895734 10.894647 23 6 0 2.044331 5.357248 10.361264 24 6 0 2.261059 5.385462 8.977194 25 6 0 1.304664 5.938985 8.139578 26 6 0 0.032416 9.655119 2.744637 27 6 0 1.175280 9.360349 2.002063 28 6 0 1.310893 9.852670 0.711447 29 6 0 0.338021 10.644792 0.116680 30 6 0 -0.807291 10.946554 0.847557 31 6 0 -0.939693 10.451094 2.135405 32 1 0 4.000557 11.588889 6.144661 33 1 0 0.960669 12.412981 3.431019 34 1 0 0.909655 8.007618 5.336232 35 1 0 -2.252714 8.928948 4.106298 36 1 0 -2.738891 7.090422 8.960598 37 1 0 -0.979767 6.890210 10.475559 38 1 0 0.707544 5.883368 11.968440 39 1 0 3.177467 4.971033 8.569289 40 1 0 1.464488 5.958303 7.066817 41 1 0 1.957814 8.757750 2.446346 42 1 0 0.481272 11.014147 -0.893052 43 1 0 -1.600128 11.560924 0.433686 44 1 0 -0.963092 11.069090 4.832410 45 1 0 -0.321224 10.070253 6.152886 46 1 0 -0.468377 6.485626 3.631260 47 1 0 -2.245176 6.457375 3.585060 48 1 0 -1.336985 7.394384 2.382041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865351 0.000000 3 F 8.733383 5.428648 0.000000 4 O 4.635868 4.239411 4.785593 0.000000 5 N 5.395490 3.921231 5.500721 2.796437 0.000000 6 N 5.840098 5.213334 6.137864 3.043496 1.348688 7 N 7.584690 5.393924 5.327630 4.326539 2.190164 8 N 2.554912 5.224640 7.419511 2.753792 4.299456 9 N 9.349283 12.626768 13.095540 8.966085 10.005113 10 C 7.131269 5.889536 5.992133 3.938519 2.076761 11 C 6.573809 4.087589 4.972065 3.668152 1.348106 12 C 4.055774 3.015617 5.780467 2.424073 1.438164 13 C 4.017139 2.882161 4.876728 1.400717 2.470750 14 C 2.850335 2.983413 5.903743 2.437683 3.827564 15 C 3.743910 3.809099 5.661078 2.928933 5.016118 16 C 1.739061 4.190202 7.179681 2.931377 4.221199 17 C 1.716551 6.279657 9.534493 4.965997 5.832799 18 C 2.543372 6.297483 8.779965 4.057141 5.236689 19 C 8.189626 11.510137 12.199889 7.931743 9.006020 20 C 3.981884 7.574740 9.461146 4.720204 5.918171 21 C 4.704450 8.651923 10.794793 6.031642 6.885499 22 C 6.078538 9.876513 11.580307 6.912595 7.784767 23 C 6.764181 10.152228 11.168641 6.719520 7.841906 24 C 6.290063 9.254170 9.882884 5.570052 7.003365 25 C 4.972822 7.937952 8.959577 4.439286 5.994625 26 C 5.248001 2.379058 3.625399 2.349969 2.985568 27 C 6.423187 3.629749 2.350002 2.636652 3.581655 28 C 7.600555 4.087302 1.341353 4.023524 4.594120 29 C 7.836453 3.621493 2.352050 4.934760 5.084957 30 C 6.908861 2.348024 3.611055 4.787697 4.681864 31 C 5.576084 1.357956 4.070971 3.677115 3.674037 32 H 7.901710 6.963069 6.645937 4.664811 3.118337 33 H 6.786403 3.493564 4.684596 4.141914 2.136725 34 H 4.132449 4.777552 5.740706 0.974870 3.120177 35 H 2.848939 2.256484 6.240000 3.357751 4.123668 36 H 2.454824 7.190532 10.613784 6.028238 6.753023 37 H 4.430260 8.650666 11.314301 6.529590 7.126802 38 H 6.783470 10.735810 12.618193 7.931690 8.624132 39 H 7.116263 9.705314 9.731657 5.765548 7.346546 40 H 4.906168 7.326065 7.970577 3.600699 5.523457 41 H 6.566399 4.516085 2.597020 2.234497 3.670426 42 H 8.875765 4.510984 2.592020 5.978583 6.048169 43 H 7.343918 2.557701 4.511987 5.757633 5.426029 44 H 4.149776 2.310362 6.075689 3.361117 2.076649 45 H 3.449175 3.824347 6.738942 2.745927 2.037314 46 H 4.226673 4.648092 5.551239 2.575526 5.108341 47 H 3.521384 4.388523 6.639258 3.918539 5.933086 48 H 4.641942 3.486544 4.936556 3.313493 5.221232 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.326985 6.298610 0.000000 9 N 8.963220 10.974557 7.620752 0.000000 10 C 1.321010 1.357889 5.593093 9.656124 0.000000 11 C 2.205721 1.317777 5.567869 11.124006 2.082090 12 C 2.418198 3.591938 3.337680 9.959409 3.454962 13 C 3.272108 4.321691 2.944296 9.953077 4.222951 14 C 4.572502 5.829147 2.471455 10.029061 5.663984 15 C 5.680140 6.807367 3.164435 10.338921 6.673912 16 C 4.635989 6.352373 1.302428 8.882464 5.892664 17 C 5.885193 7.936208 2.304427 7.762340 7.204368 18 C 5.085427 7.221928 1.375641 6.859412 6.375963 19 C 8.026666 10.107905 6.475125 1.162594 8.811113 20 C 5.437241 7.668847 2.454151 5.392649 6.629226 21 C 6.312537 8.577413 3.722810 4.832254 7.467277 22 C 7.026064 9.267938 4.866386 3.509039 8.056473 23 C 6.971853 9.135935 5.077336 2.592679 7.886979 24 C 6.182871 8.281263 4.238323 3.513046 7.089427 25 C 5.365975 7.508544 2.857692 4.836256 6.420382 26 C 4.015894 4.260488 4.406295 11.285849 4.595206 27 C 4.357025 4.244979 5.177530 11.452782 4.643433 28 C 5.441012 4.805940 6.533404 12.766772 5.489674 29 C 6.146323 5.339395 7.199635 13.853680 6.209738 30 C 5.910042 5.347525 6.670610 13.724946 6.173148 31 C 4.915371 4.834124 5.335648 12.505352 5.420533 32 H 2.098684 2.148336 6.197726 9.299763 1.081124 33 H 3.233184 2.146564 6.075386 12.087206 3.142764 34 H 3.102344 4.806890 1.935206 8.104438 4.176525 35 H 5.074336 6.119495 3.319102 10.931152 6.122857 36 H 6.745076 8.830079 3.347057 7.718425 8.053793 37 H 6.668338 8.912186 4.061901 5.638751 7.862901 38 H 7.843325 10.074616 5.828181 3.484062 8.845171 39 H 6.469943 8.421452 4.882200 3.491933 7.237503 40 H 4.998494 7.006861 2.506880 5.654752 6.018246 41 H 4.117902 4.243353 4.925802 10.643920 4.387753 42 H 7.088923 6.053185 8.276852 14.854369 7.027518 43 H 6.715181 6.067729 7.428279 14.636077 6.970059 44 H 3.253476 3.987835 4.073528 10.907107 4.125933 45 H 2.493564 4.192353 2.731741 9.150004 3.735649 46 H 5.545410 6.777804 2.969577 9.597088 6.505784 47 H 6.583940 7.818544 3.478102 10.542603 7.646885 48 H 6.031408 6.808182 4.165828 11.286778 6.877502 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304506 1.554899 0.000000 14 C 4.747961 2.550039 1.563627 0.000000 15 C 5.799751 3.915485 2.550978 1.532850 0.000000 16 C 5.398745 2.952760 2.506791 1.501492 2.481847 17 C 7.141678 4.730531 4.785823 3.914220 4.695488 18 C 6.566794 4.325557 4.233952 3.664352 4.352310 19 C 10.168199 8.881930 8.869427 8.898402 9.239779 20 C 7.240398 5.290656 5.234941 4.919603 5.472091 21 C 8.214191 6.311642 6.468830 6.131883 6.771928 22 C 9.070792 7.388740 7.531661 7.326852 7.879918 23 C 9.062043 7.593158 7.570567 7.522005 7.913464 24 C 8.184685 6.767067 6.547799 6.575131 6.839302 25 C 7.230958 5.576257 5.297612 5.214809 5.531620 26 C 3.193886 2.500459 1.520116 2.535431 3.005722 27 C 3.505224 3.549008 2.527360 3.634969 3.696355 28 C 4.156278 4.682105 3.803580 4.789684 4.712223 29 C 4.521243 5.038499 4.344061 5.138017 5.153364 30 C 4.278157 4.361761 3.843318 4.427350 4.680912 31 C 3.628890 3.091636 2.556944 3.118295 3.634056 32 H 3.125426 4.440465 5.149270 6.560762 7.512520 33 H 1.080966 2.858894 3.495422 4.821523 5.815175 34 H 4.214372 2.624495 1.921536 2.517772 3.106561 35 H 4.912289 2.756842 2.171560 1.093884 2.160383 36 H 8.065733 5.686123 5.845286 4.953061 5.700486 37 H 8.463686 6.450788 6.754089 6.297728 7.059296 38 H 9.904872 8.243377 8.491593 8.262073 8.867547 39 H 8.432140 7.239404 6.898446 7.053119 7.174403 40 H 6.692709 5.108573 4.589651 4.584213 4.741010 41 H 3.752528 3.784669 2.716763 3.877907 3.845862 42 H 5.346569 6.082813 5.428268 6.192977 6.127169 43 H 4.971418 5.045148 4.692810 5.099403 5.394116 44 H 2.759314 1.091472 2.191796 2.837887 4.246104 45 H 3.315811 1.091661 2.183771 2.738395 4.175318 46 H 5.931429 4.199323 2.760644 2.162451 1.092021 47 H 6.775704 4.719221 3.508397 2.175934 1.093367 48 H 5.771085 4.235973 2.811651 2.171076 1.093165 16 17 18 19 20 16 C 0.000000 17 C 2.433496 0.000000 18 C 2.227171 1.371369 0.000000 19 C 7.729229 6.613690 5.696839 0.000000 20 C 3.589507 2.535920 1.466914 4.230067 0.000000 21 C 4.716833 3.035194 2.501108 3.718738 1.401990 22 C 5.971346 4.412311 3.772097 2.452298 2.423571 23 C 6.315944 5.208454 4.266772 1.430088 2.799983 24 C 5.529583 4.940511 3.758806 2.454033 2.423176 25 C 4.145804 3.758319 2.480805 3.721042 1.401739 26 C 3.851067 6.218809 5.724706 10.231723 6.719554 27 C 4.874147 7.224943 6.535431 10.465377 7.335684 28 C 6.135545 8.525119 7.894895 11.801498 8.721234 29 C 6.577772 8.975246 8.533341 12.848345 9.512093 30 C 5.862280 8.192204 7.935038 12.667381 9.052109 31 C 4.509439 6.819387 6.573081 11.425819 7.716612 32 H 6.665954 7.782200 6.864791 8.550824 6.898086 33 H 5.689782 7.585204 7.137715 11.103433 7.959975 34 H 2.467129 4.186705 3.162273 7.043114 3.747496 35 H 2.120448 4.265979 4.329848 9.786943 5.693142 36 H 3.493601 1.080795 2.212832 6.609908 2.938613 37 H 4.823088 2.750188 2.726417 4.587041 2.160779 38 H 6.864262 5.083170 4.650566 2.668670 3.409651 39 H 6.173623 5.880666 4.631062 2.672186 3.408923 40 H 3.759036 4.020634 2.676395 4.598854 2.149732 41 H 4.895925 7.126881 6.261114 9.699867 6.873202 42 H 7.646581 10.047252 9.614121 13.865777 10.585772 43 H 6.504017 8.748133 8.633421 13.560323 9.826074 44 H 3.391666 5.112521 4.976487 9.815057 6.079788 45 H 2.538718 3.853262 3.471851 8.057142 4.408213 46 H 2.756639 4.808601 4.181863 8.535005 5.065036 47 H 2.706433 4.536172 4.425355 9.435361 5.600379 48 H 3.435117 5.728683 5.403589 10.204598 6.512138 21 22 23 24 25 21 C 0.000000 22 C 1.385731 0.000000 23 C 2.412001 1.402114 0.000000 24 C 2.788968 2.426260 1.401219 0.000000 25 C 2.415497 2.790308 2.412761 1.386607 0.000000 26 C 7.977735 9.013788 8.973990 7.876648 6.673354 27 C 8.649389 9.548719 9.308936 8.101301 7.027912 28 C 10.035794 10.934073 10.670788 9.443587 8.396076 29 C 10.790304 11.789637 11.654231 10.481762 9.351251 30 C 10.267199 11.368837 11.396610 10.316565 9.094486 31 C 8.909100 10.036511 10.125039 9.094807 7.838773 32 H 7.637341 8.050328 7.774311 7.037869 6.570307 33 H 8.969217 9.909059 9.949170 9.046386 8.012583 34 H 5.062110 5.946263 5.793349 4.686000 3.506283 35 H 6.794986 8.062290 8.387266 7.527022 6.153224 36 H 2.940859 4.260740 5.276833 5.282675 4.283715 37 H 1.085929 2.137005 3.392375 3.874573 3.402978 38 H 2.151541 1.085307 2.155648 3.407179 3.875542 39 H 3.874264 3.407508 2.155072 1.085331 2.151505 40 H 3.395992 3.875036 3.398656 2.147606 1.084773 41 H 8.203436 8.986643 8.614919 7.356376 6.386308 42 H 11.869505 12.856711 12.692647 11.500934 10.393442 43 H 10.994664 12.149140 12.260689 11.226604 9.971198 44 H 7.023199 8.176507 8.499292 7.738089 6.511379 45 H 5.323922 6.427861 6.746756 6.049147 4.863932 46 H 6.429792 7.408234 7.271856 6.102393 4.875185 47 H 6.816332 7.963480 8.094880 7.108464 5.797735 48 H 7.826372 8.919527 8.902316 7.776743 6.499672 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409853 1.387970 0.000000 29 C 2.824713 2.430117 1.388411 0.000000 30 C 2.443732 2.789179 2.387846 1.391754 0.000000 31 C 1.396329 2.383405 2.729635 2.396940 1.386205 32 H 5.571873 5.487230 6.306232 7.116322 7.182431 33 H 2.989745 3.377357 3.751523 3.807758 3.456931 34 H 3.193771 3.607924 4.995382 5.875813 5.633245 35 H 2.757401 4.045374 5.007750 5.056983 4.096263 36 H 7.272963 8.300272 9.595794 10.015779 9.188160 37 H 8.272629 9.085479 10.457589 11.096838 10.449024 38 H 9.988015 10.565833 11.951538 12.777789 12.312782 39 H 8.109166 8.148821 9.437169 10.568850 10.545629 40 H 5.865025 6.108132 7.455227 8.457926 8.289923 41 H 2.145088 1.082991 2.151100 3.407638 3.872053 42 H 3.909119 3.405641 2.147491 1.084667 2.166722 43 H 3.411420 3.873659 3.386639 2.167075 1.085049 44 H 2.710931 3.937422 4.861380 4.910298 3.989780 45 H 3.451602 4.469096 5.685104 6.099219 5.399137 46 H 3.329051 3.690517 4.798759 5.504654 5.269131 47 H 4.014886 4.757380 5.694849 6.019721 5.451071 48 H 2.667894 3.212613 3.980617 4.301472 3.905526 31 32 33 34 35 31 C 0.000000 32 H 6.463342 0.000000 33 H 3.023077 4.157391 0.000000 34 H 4.431248 4.799243 4.799965 0.000000 35 H 2.815203 7.094618 4.787517 3.515987 0.000000 36 H 7.817576 8.578220 8.520131 5.223903 5.213519 37 H 9.068609 8.101721 9.159248 5.588488 6.807667 38 H 10.966589 8.792798 10.751161 6.967027 8.935992 39 H 9.400901 7.095936 9.311208 4.981614 8.066613 40 H 7.091127 6.243838 7.425343 2.739061 5.604194 41 H 3.370407 5.085831 3.914664 3.164297 4.529160 42 H 3.392304 7.889556 4.569918 6.930130 6.067638 43 H 2.136292 7.998981 4.033323 6.554384 4.565221 44 H 2.767002 5.160427 2.733276 3.624035 2.602032 45 H 4.082609 4.580842 3.813159 2.537016 3.036734 46 H 4.264347 7.234076 6.100476 2.668776 3.062571 47 H 4.444725 8.478985 6.765384 3.927190 2.525949 48 H 3.092272 7.761478 5.618353 3.761741 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330173 0.000000 38 H 4.730962 2.467680 0.000000 39 H 6.296683 4.959809 4.299663 0.000000 40 H 4.747261 4.296784 4.960291 2.483228 0.000000 41 H 8.202103 8.751305 10.024745 7.301863 5.424853 42 H 11.084200 12.181412 13.848973 11.546626 9.480917 43 H 9.694865 11.092323 13.061797 11.508263 9.207587 44 H 6.002100 7.021997 8.978065 8.264066 6.083244 45 H 4.754762 5.406649 7.239408 6.639419 4.575169 46 H 5.824334 6.875292 8.441213 6.322207 3.977071 47 H 5.435155 7.019087 8.906688 7.513775 5.112075 48 H 6.733138 8.117070 9.917778 8.033365 5.644264 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956565 2.528127 0.000000 44 H 4.423492 5.905092 4.471743 0.000000 45 H 4.544790 7.154032 6.047061 1.775761 0.000000 46 H 3.528877 6.471378 6.104424 4.763995 4.385180 47 H 4.924787 6.946307 6.032699 4.946467 4.831999 48 H 3.566315 5.209124 4.607102 4.432558 4.734060 46 47 48 46 H 0.000000 47 H 1.777625 0.000000 48 H 1.772250 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343038 0.0740525 0.0660918 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2655580487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2111965564 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000117 -0.000110 0.000110 Rot= 1.000000 0.000003 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(RAPFD) = -1794.24254068 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000892 -0.000000947 -0.000003048 2 9 0.000001685 -0.000000322 -0.000001172 3 9 0.000002584 0.000000876 -0.000000381 4 8 -0.000002532 -0.000000148 0.000000344 5 7 -0.000001531 0.000002698 -0.000000867 6 7 0.000000056 -0.000002028 0.000002794 7 7 -0.000004225 -0.000001829 -0.000000689 8 7 -0.000002078 0.000000778 0.000000304 9 7 0.000002240 -0.000000591 0.000002082 10 6 -0.000000855 0.000002771 0.000001237 11 6 0.000001863 0.000003045 -0.000000137 12 6 -0.000000196 0.000000471 0.000000258 13 6 -0.000001160 -0.000003276 -0.000001775 14 6 0.000000834 -0.000001821 -0.000000676 15 6 -0.000000091 0.000001464 -0.000000356 16 6 0.000001233 0.000000869 -0.000002089 17 6 0.000000150 -0.000000480 0.000000500 18 6 0.000001718 -0.000003076 -0.000000707 19 6 -0.000005518 0.000002948 -0.000002682 20 6 0.000002140 -0.000001067 -0.000001204 21 6 -0.000000868 -0.000000178 -0.000002009 22 6 0.000001209 -0.000001424 0.000001261 23 6 0.000001656 -0.000000496 -0.000000906 24 6 -0.000000584 0.000000498 0.000001105 25 6 -0.000001552 0.000000687 0.000001177 26 6 0.000000380 0.000001724 -0.000000024 27 6 -0.000000254 0.000000543 0.000002391 28 6 -0.000000083 0.000000427 0.000001276 29 6 0.000000335 0.000001284 -0.000000417 30 6 -0.000000353 0.000000359 0.000000832 31 6 0.000000734 -0.000001837 -0.000000179 32 1 -0.000001417 0.000000899 0.000001030 33 1 -0.000000193 -0.000000033 0.000002028 34 1 0.000001878 -0.000000583 -0.000000619 35 1 0.000000318 -0.000001831 -0.000000567 36 1 -0.000000890 -0.000001372 0.000000200 37 1 -0.000001118 -0.000000629 -0.000000076 38 1 -0.000001098 -0.000000247 0.000000158 39 1 -0.000000506 0.000000912 0.000000699 40 1 0.000000221 0.000000428 0.000000899 41 1 0.000000792 0.000000660 0.000000097 42 1 0.000000675 0.000000445 -0.000000207 43 1 0.000000399 -0.000000175 -0.000000092 44 1 -0.000000642 0.000000160 0.000000204 45 1 -0.000000824 0.000000878 0.000000959 46 1 0.000001351 -0.000000375 -0.000000289 47 1 0.000001952 -0.000000614 -0.000001002 48 1 0.000001272 -0.000000445 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005518 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003875 RMS 0.000000815 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 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= -1.67D-09 DEPred=-2.26D-09 R= 7.42D-01 Trust test= 7.42D-01 RLast= 8.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00103 0.00257 0.00295 0.00350 0.00428 Eigenvalues --- 0.00700 0.00809 0.00873 0.01340 0.01554 Eigenvalues --- 0.01759 0.01802 0.01887 0.02005 0.02069 Eigenvalues --- 0.02102 0.02133 0.02150 0.02160 0.02174 Eigenvalues --- 0.02188 0.02206 0.02231 0.02247 0.02281 Eigenvalues --- 0.02291 0.02313 0.02347 0.02366 0.02392 Eigenvalues --- 0.02504 0.03047 0.03275 0.03489 0.04400 Eigenvalues --- 0.04636 0.04716 0.05217 0.05359 0.05571 Eigenvalues --- 0.05601 0.05711 0.05766 0.06920 0.07146 Eigenvalues --- 0.07503 0.07877 0.08329 0.08851 0.11872 Eigenvalues --- 0.13619 0.14150 0.15010 0.15157 0.15663 Eigenvalues --- 0.15791 0.15863 0.15927 0.15968 0.15992 Eigenvalues --- 0.16008 0.16013 0.16083 0.16446 0.17153 Eigenvalues --- 0.17608 0.19209 0.20444 0.21762 0.22070 Eigenvalues --- 0.22321 0.22485 0.22671 0.22998 0.23415 Eigenvalues --- 0.23677 0.23861 0.24172 0.24778 0.24889 Eigenvalues --- 0.25053 0.25287 0.25627 0.25732 0.26411 Eigenvalues --- 0.27831 0.29099 0.29399 0.30116 0.31623 Eigenvalues --- 0.32354 0.33734 0.34448 0.36800 0.37043 Eigenvalues --- 0.38685 0.39353 0.40375 0.41991 0.42152 Eigenvalues --- 0.42912 0.43874 0.45373 0.45482 0.46058 Eigenvalues --- 0.46455 0.46901 0.47196 0.47420 0.47642 Eigenvalues --- 0.48045 0.48802 0.48958 0.49200 0.49696 Eigenvalues --- 0.49904 0.50193 0.51017 0.51468 0.51881 Eigenvalues --- 0.52382 0.53583 0.54982 0.56076 0.58927 Eigenvalues --- 0.59604 0.61191 0.62075 0.62362 0.63386 Eigenvalues --- 0.64645 0.64811 0.66550 0.67530 0.72329 Eigenvalues --- 0.74895 0.77817 1.37734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.33773717D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.67396 0.16875 0.00488 0.15241 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 -0.00000 -0.00001 0.00000 -0.00001 3.28634 R2 3.24381 0.00000 0.00000 0.00000 0.00001 3.24382 R3 2.56617 -0.00000 -0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 -0.00001 0.00000 -0.00000 2.64697 R6 1.84224 -0.00000 -0.00000 -0.00001 -0.00001 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00001 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 0.00000 2.56604 R12 2.49024 -0.00000 -0.00001 -0.00000 -0.00001 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59959 0.00000 -0.00000 0.00000 0.00000 2.59959 R15 2.19698 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 -0.00001 0.00000 -0.00001 2.04273 R18 2.93833 0.00000 0.00000 0.00002 0.00002 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 -0.00000 0.00000 2.06294 R21 2.95483 -0.00000 -0.00000 -0.00000 -0.00001 2.95482 R22 2.87260 -0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89667 -0.00000 -0.00000 -0.00000 -0.00001 2.89666 R24 2.83741 -0.00000 -0.00001 -0.00000 -0.00001 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 -0.00001 -0.00001 2.70246 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00001 2.64889 R35 2.61865 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 -0.00001 -0.00001 2.64791 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56260 A2 1.86041 0.00000 0.00000 0.00002 0.00002 1.86043 A3 1.91552 0.00000 -0.00000 0.00000 0.00000 1.91552 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26117 0.00000 -0.00000 0.00001 0.00000 2.26117 A6 1.78255 -0.00000 -0.00000 -0.00000 -0.00000 1.78255 A7 1.78327 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96358 0.00000 -0.00000 0.00001 0.00000 1.96359 A9 2.01515 0.00000 -0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 0.00000 -0.00000 2.14363 A14 2.21138 0.00000 0.00000 -0.00000 0.00000 2.21138 A15 1.94110 0.00000 -0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00001 -0.00000 1.85837 A18 1.93056 0.00000 -0.00000 0.00000 0.00000 1.93056 A19 1.91933 0.00000 0.00001 0.00001 0.00002 1.91935 A20 1.89995 -0.00000 -0.00000 -0.00000 -0.00001 1.89994 A21 1.92147 0.00000 -0.00000 0.00000 0.00000 1.92148 A22 1.92891 -0.00000 -0.00000 -0.00001 -0.00001 1.92890 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00000 1.86861 A24 1.91482 0.00000 0.00001 0.00001 0.00002 1.91484 A25 1.89901 -0.00000 0.00000 -0.00002 -0.00002 1.89899 A26 1.93037 0.00000 0.00000 0.00000 0.00001 1.93037 A27 1.93621 -0.00000 -0.00000 -0.00001 -0.00001 1.93620 A28 1.91502 -0.00000 -0.00001 0.00000 -0.00001 1.91501 A29 1.89020 0.00000 0.00001 0.00001 0.00001 1.89022 A30 1.91550 0.00000 -0.00000 0.00001 0.00001 1.91550 A31 1.91165 -0.00000 -0.00000 -0.00000 -0.00001 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93360 0.00000 0.00000 0.00000 0.00001 1.93361 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00001 -0.00001 -0.00000 2.14705 A41 2.15504 0.00000 -0.00001 0.00001 0.00000 2.15505 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00001 -0.00000 0.00000 2.11199 A44 2.24383 0.00000 -0.00000 0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08319 A47 2.20946 0.00000 -0.00000 0.00000 -0.00000 2.20945 A48 2.11744 0.00000 -0.00000 -0.00000 -0.00000 2.11744 A49 2.08920 -0.00000 -0.00000 0.00000 0.00000 2.08920 A50 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 0.00000 -0.00000 2.10784 A52 2.09503 0.00000 -0.00000 0.00000 0.00000 2.09503 A53 2.08006 -0.00000 0.00000 -0.00000 0.00000 2.08006 A54 2.09102 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00001 2.08731 A57 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 -0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 -0.00000 0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 0.00000 2.09772 A66 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00001 2.08446 A71 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A80 2.07939 0.00000 -0.00000 0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14470 -0.00000 -0.00001 -0.00000 -0.00001 3.14468 A85 3.14225 -0.00000 -0.00001 0.00002 0.00001 3.14225 D1 -0.00079 0.00000 0.00001 -0.00001 -0.00000 -0.00079 D2 -3.14073 0.00000 0.00001 -0.00001 0.00001 -3.14072 D3 0.00840 -0.00000 -0.00001 0.00001 -0.00000 0.00840 D4 -3.10463 -0.00000 -0.00000 -0.00000 -0.00000 -3.10463 D5 1.18930 0.00000 0.00002 -0.00003 -0.00001 1.18929 D6 -0.92877 -0.00000 0.00001 -0.00005 -0.00003 -0.92881 D7 -3.03230 -0.00000 0.00001 -0.00005 -0.00003 -3.03233 D8 0.01233 0.00000 -0.00000 0.00001 0.00001 0.01233 D9 3.04809 -0.00000 -0.00001 -0.00001 -0.00002 3.04807 D10 -0.01516 0.00000 0.00001 -0.00001 0.00000 -0.01516 D11 3.12938 0.00000 0.00001 0.00000 0.00001 3.12939 D12 -3.03825 0.00000 0.00002 0.00002 0.00003 -3.03822 D13 0.10629 0.00000 0.00002 0.00002 0.00004 0.10633 D14 -1.58730 -0.00000 0.00002 0.00002 0.00004 -1.58725 D15 2.55578 -0.00000 0.00003 0.00002 0.00004 2.55582 D16 0.50350 0.00000 0.00003 0.00003 0.00006 0.50355 D17 1.42499 -0.00000 0.00001 -0.00000 0.00000 1.42500 D18 -0.71512 -0.00000 0.00001 -0.00000 0.00001 -0.71512 D19 -2.76740 0.00000 0.00001 0.00000 0.00002 -2.76738 D20 -0.00605 -0.00000 -0.00000 -0.00001 -0.00001 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00261 0.00000 0.00001 0.00000 0.00001 -0.00259 D23 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01047 -0.00000 -0.00001 0.00000 -0.00001 0.01047 D25 -3.13421 -0.00000 -0.00001 -0.00001 -0.00001 -3.13423 D26 -0.00715 0.00000 -0.00000 0.00001 0.00000 -0.00714 D27 3.13278 -0.00000 -0.00001 0.00000 -0.00001 3.13278 D28 0.01401 -0.00000 -0.00001 0.00000 -0.00001 0.01401 D29 -3.14047 0.00000 -0.00000 0.00002 0.00002 -3.14046 D30 0.88130 0.00000 0.00001 0.00000 0.00001 0.88131 D31 3.00776 -0.00000 0.00001 0.00001 0.00001 3.00777 D32 -1.16146 0.00000 0.00001 0.00001 0.00002 -1.16144 D33 3.01113 -0.00000 0.00000 0.00000 0.00001 3.01114 D34 -1.14559 -0.00000 0.00000 0.00001 0.00001 -1.14559 D35 0.96837 0.00000 0.00001 0.00001 0.00002 0.96839 D36 -1.17290 0.00000 0.00000 0.00001 0.00001 -1.17289 D37 0.95356 -0.00000 0.00000 0.00001 0.00001 0.95357 D38 3.06753 0.00000 0.00001 0.00001 0.00002 3.06755 D39 -1.02057 0.00000 0.00001 0.00003 0.00005 -1.02053 D40 1.09884 0.00000 0.00001 0.00004 0.00005 1.09889 D41 -3.11904 0.00000 0.00001 0.00004 0.00005 -3.11899 D42 3.14061 -0.00000 0.00001 0.00002 0.00004 3.14064 D43 -1.02317 0.00000 0.00001 0.00003 0.00004 -1.02313 D44 1.04214 -0.00000 0.00001 0.00003 0.00004 1.04218 D45 1.04565 0.00000 0.00001 0.00003 0.00004 1.04568 D46 -3.11813 0.00000 0.00000 0.00004 0.00004 -3.11809 D47 -1.05282 0.00000 0.00000 0.00004 0.00004 -1.05278 D48 -0.04909 -0.00000 -0.00000 -0.00000 -0.00001 -0.04909 D49 3.13922 -0.00000 -0.00002 0.00001 -0.00001 3.13922 D50 2.02709 0.00000 -0.00001 -0.00001 -0.00001 2.02708 D51 -1.06779 0.00000 -0.00002 0.00001 -0.00001 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00001 -2.15167 D53 1.03663 0.00000 -0.00001 0.00001 0.00001 1.03664 D54 0.99808 -0.00000 -0.00000 0.00001 0.00001 0.99809 D55 3.09733 -0.00000 -0.00000 0.00001 0.00001 3.09734 D56 -1.08690 -0.00000 -0.00000 0.00002 0.00001 -1.08689 D57 -1.12105 0.00000 0.00001 0.00001 0.00002 -1.12103 D58 0.97819 0.00000 0.00001 0.00001 0.00002 0.97821 D59 3.07715 0.00000 0.00001 0.00001 0.00002 3.07717 D60 3.08376 0.00000 0.00001 0.00001 0.00002 3.08377 D61 -1.10018 0.00000 0.00001 0.00001 0.00002 -1.10017 D62 0.99877 0.00000 0.00001 0.00001 0.00002 0.99879 D63 2.33922 0.00000 -0.00003 -0.00000 -0.00003 2.33918 D64 -0.80056 0.00000 -0.00003 0.00000 -0.00002 -0.80058 D65 -1.81216 -0.00000 -0.00004 -0.00000 -0.00004 -1.81220 D66 1.33125 -0.00000 -0.00003 0.00000 -0.00003 1.33122 D67 0.27665 -0.00000 -0.00004 -0.00001 -0.00005 0.27661 D68 -2.86312 -0.00000 -0.00004 -0.00000 -0.00004 -2.86316 D69 -0.01429 0.00000 0.00002 -0.00001 0.00001 -0.01429 D70 3.14129 -0.00000 0.00001 -0.00003 -0.00002 3.14127 D71 3.09599 0.00000 0.00000 0.00000 0.00000 3.09599 D72 -0.03161 -0.00000 -0.00000 -0.00002 -0.00002 -0.03163 D73 2.84877 -0.00000 -0.00004 0.00001 -0.00003 2.84874 D74 -0.29229 -0.00000 -0.00004 0.00002 -0.00003 -0.29232 D75 -0.30749 0.00000 -0.00003 0.00003 -0.00001 -0.30750 D76 2.83464 0.00000 -0.00004 0.00004 -0.00000 2.83464 D77 3.12862 0.00000 -0.00001 0.00001 0.00001 3.12862 D78 -0.03687 0.00000 -0.00001 0.00001 0.00000 -0.03686 D79 -0.01351 0.00000 -0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 0.00000 0.00000 3.10419 D81 -3.13200 -0.00000 0.00001 -0.00001 -0.00001 -3.13201 D82 0.00313 0.00000 0.00001 -0.00001 0.00000 0.00313 D83 0.01012 -0.00000 -0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14120 -0.00000 -0.00000 -0.00000 -0.00001 3.14119 D90 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 -0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13865 0.00000 0.00000 0.00000 0.00001 3.13866 D94 -0.00084 0.00000 0.00000 0.00000 0.00001 -0.00084 D95 -0.00640 0.00000 0.00000 0.00000 0.00001 -0.00639 D96 3.13730 0.00000 -0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 -0.00000 -0.00000 -0.00000 -0.00001 -3.13534 D99 3.13920 0.00000 0.00000 -0.00000 0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00000 -0.00001 0.00414 D101 -3.09797 -0.00000 -0.00001 0.00001 -0.00000 -3.09798 D102 0.02883 0.00000 -0.00001 0.00001 0.00000 0.02883 D103 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00002 -0.00001 0.00001 -0.03498 D106 3.09508 -0.00000 0.00002 -0.00002 -0.00000 3.09508 D107 -3.13115 0.00000 0.00001 0.00000 0.00001 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00001 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 0.00000 -0.00000 0.00001 0.00001 0.00224 D111 0.01479 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00001 -0.00148 D115 -0.00186 0.00000 0.00001 -0.00000 0.00000 -0.00185 D116 3.13770 0.00000 0.00001 -0.00000 0.00001 3.13771 D117 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 D118 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D119 -3.13949 -0.00000 -0.00001 -0.00001 -0.00001 -3.13950 D120 0.00202 -0.00000 -0.00001 -0.00000 -0.00001 0.00201 D121 3.13171 -0.00000 -0.00000 -0.00000 -0.00001 3.13170 D122 0.00143 0.00000 0.00000 0.00001 0.00001 0.00145 D123 -0.00980 -0.00000 -0.00000 -0.00001 -0.00001 -0.00981 D124 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.482899D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998066 7.959813 6.679531 2 9 0 -2.064867 10.775478 2.823080 3 9 0 2.419928 9.554940 0.018250 4 8 0 1.044854 8.400293 4.454227 5 7 0 1.092580 11.115104 5.123297 6 7 0 2.056482 10.808940 6.015555 7 7 0 2.800413 12.353809 4.535321 8 7 0 -0.522651 7.364120 6.467368 9 7 0 3.819484 4.317092 11.938857 10 6 0 3.054262 11.580003 5.621899 11 6 0 1.557317 12.026477 4.245340 12 6 0 -0.153832 10.397624 5.125041 13 6 0 -0.095299 9.165684 4.178133 14 6 0 -1.388807 8.304635 4.352355 15 6 0 -1.360939 7.081318 3.429133 16 6 0 -1.512525 7.859424 5.780971 17 6 0 -2.201521 7.289003 8.044116 18 6 0 -0.883918 7.041996 7.755044 19 6 0 3.024883 4.784706 11.230637 20 6 0 0.118502 6.472676 8.662161 21 6 0 -0.083096 6.450269 10.049399 22 6 0 0.864718 5.895803 10.894664 23 6 0 2.044310 5.357291 10.361293 24 6 0 2.261029 5.385448 8.977224 25 6 0 1.304637 5.938947 8.139593 26 6 0 0.032409 9.655132 2.744647 27 6 0 1.175269 9.360391 2.002060 28 6 0 1.310870 9.852751 0.711456 29 6 0 0.337993 10.644892 0.116719 30 6 0 -0.807313 10.946630 0.847616 31 6 0 -0.939704 10.451121 2.135446 32 1 0 4.000630 11.588767 6.144527 33 1 0 0.960619 12.412999 3.431071 34 1 0 0.909690 8.007562 5.336188 35 1 0 -2.252718 8.928872 4.106255 36 1 0 -2.738901 7.090434 8.960585 37 1 0 -0.979775 6.890281 10.475544 38 1 0 0.707535 5.883483 11.968458 39 1 0 3.177429 4.970996 8.569330 40 1 0 1.464455 5.958228 7.066832 41 1 0 1.957809 8.757780 2.446312 42 1 0 0.481232 11.014273 -0.893006 43 1 0 -1.600154 11.561016 0.433776 44 1 0 -0.963086 11.069053 4.832459 45 1 0 -0.321187 10.070211 6.152911 46 1 0 -0.468323 6.485591 3.631261 47 1 0 -2.245117 6.457313 3.585007 48 1 0 -1.336904 7.394340 2.382021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865289 0.000000 3 F 8.733370 5.428643 0.000000 4 O 4.635860 4.239400 4.785596 0.000000 5 N 5.395471 3.921200 5.500679 2.796451 0.000000 6 N 5.840107 5.213303 6.137775 3.043471 1.348692 7 N 7.584668 5.393871 5.327510 4.326529 2.190160 8 N 2.554906 5.224617 7.419540 2.753809 4.299463 9 N 9.349273 12.626706 13.095597 8.966091 10.005040 10 C 7.131272 5.889493 5.992006 3.938494 2.076760 11 C 6.573778 4.087546 4.972010 3.668170 1.348106 12 C 4.055740 3.015601 5.780456 2.424082 1.438167 13 C 4.017110 2.882152 4.876731 1.400715 2.470755 14 C 2.850327 2.983421 5.903743 2.437670 3.827580 15 C 3.743931 3.809152 5.661085 2.928883 5.016112 16 C 1.739057 4.190176 7.179688 2.931378 4.221203 17 C 1.716555 6.279601 9.534505 4.966007 5.832781 18 C 2.543371 6.297444 8.779992 4.057158 5.236683 19 C 8.189614 11.510078 12.199947 7.931753 9.005961 20 C 3.981883 7.574699 9.461189 4.720227 5.918152 21 C 4.704443 8.651851 10.794816 6.031651 6.885447 22 C 6.078534 9.876444 11.580343 6.912608 7.784709 23 C 6.764174 10.152179 11.168701 6.719539 7.841863 24 C 6.290058 9.254149 9.882971 5.570087 7.003356 25 C 4.972819 7.937940 8.959659 4.439328 5.994632 26 C 5.247970 2.379053 3.625400 2.349964 2.985542 27 C 6.423167 3.629742 2.350005 2.636649 3.581617 28 C 7.600530 4.087295 1.341356 4.023522 4.594075 29 C 7.836417 3.621488 2.352051 4.934760 5.084912 30 C 6.908813 2.348019 3.611057 4.787692 4.681818 31 C 5.576035 1.357954 4.070969 3.677107 3.674004 32 H 7.901727 6.963023 6.645776 4.664772 3.118337 33 H 6.786350 3.493521 4.684595 4.141951 2.136721 34 H 4.132482 4.777558 5.740702 0.974865 3.120191 35 H 2.848923 2.256498 6.239981 3.357747 4.123712 36 H 2.454831 7.190468 10.613796 6.028250 6.752999 37 H 4.430250 8.650571 11.314300 6.529588 7.126733 38 H 6.783463 10.735723 12.618215 7.931695 8.624056 39 H 7.116256 9.705311 9.731768 5.765589 7.346550 40 H 4.906163 7.326079 7.970682 3.600757 5.523494 41 H 6.566398 4.516080 2.597018 2.234503 3.670401 42 H 8.875728 4.510980 2.592023 5.978583 6.048125 43 H 7.343860 2.557695 4.511991 5.757627 5.425980 44 H 4.149722 2.310348 6.075683 3.361125 2.076648 45 H 3.449173 3.824342 6.738937 2.745947 2.037312 46 H 4.226687 4.648144 5.551283 2.575473 5.108325 47 H 3.521436 4.388573 6.639254 3.918498 5.933092 48 H 4.641962 3.486625 4.936536 3.313420 5.221213 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.326990 6.298615 0.000000 9 N 8.963133 10.974501 7.620742 0.000000 10 C 1.321011 1.357890 5.593103 9.656055 0.000000 11 C 2.205726 1.317772 5.567877 11.123948 2.082090 12 C 2.418199 3.591935 3.337666 9.959327 3.454961 13 C 3.272090 4.321675 2.944293 9.953051 4.222930 14 C 4.572504 5.829138 2.471452 10.029048 5.663978 15 C 5.680098 6.807325 3.164423 10.338913 6.673859 16 C 4.635999 6.352367 1.302427 8.882454 5.892670 17 C 5.885203 7.936199 2.304427 7.762330 7.204379 18 C 5.085434 7.221930 1.375641 6.859401 6.375977 19 C 8.026597 10.107866 6.475114 1.162596 8.811065 20 C 5.437230 7.668845 2.454153 5.392638 6.629229 21 C 6.312504 8.577381 3.722806 4.832248 7.467259 22 C 7.026017 9.267902 4.866385 3.509033 8.056444 23 C 6.971805 9.135913 5.077332 2.592675 7.886952 24 C 6.182846 8.281274 4.238324 3.513038 7.089425 25 C 5.365970 7.508567 2.857697 4.836246 6.420396 26 C 4.015842 4.260425 4.406300 11.285836 4.595139 27 C 4.356946 4.244886 5.177548 11.452802 4.643332 28 C 5.440928 4.805826 6.533422 12.766800 5.489559 29 C 6.146250 5.339284 7.199647 13.853692 6.209635 30 C 5.909981 5.347430 6.670609 13.724928 6.173062 31 C 4.915325 4.834056 5.335640 12.505321 5.420470 32 H 2.098684 2.148337 6.197737 9.299695 1.081124 33 H 3.233185 2.146559 6.075390 12.087152 3.142762 34 H 3.102320 4.806879 1.935248 8.104425 4.176501 35 H 5.074375 6.119512 3.319101 10.931139 6.122884 36 H 6.745086 8.830067 3.347059 7.718416 8.053807 37 H 6.668301 8.912138 4.061892 5.638748 7.862876 38 H 7.843267 10.074561 5.828176 3.484062 8.845128 39 H 6.469920 8.421478 4.882200 3.491925 7.237506 40 H 4.998508 7.006909 2.506886 5.654743 6.018278 41 H 4.117825 4.243272 4.925836 10.643963 4.387653 42 H 7.088850 6.053073 8.276865 14.854388 7.027412 43 H 6.715122 6.067634 7.428269 14.636044 6.969976 44 H 3.253485 3.987833 4.073504 10.907009 4.125939 45 H 2.493571 4.192350 2.731739 9.149902 3.735653 46 H 5.545345 6.777753 2.969557 9.597074 6.505711 47 H 6.583918 7.818512 3.478102 10.542615 7.646849 48 H 6.031346 6.808114 4.165811 11.286758 6.877421 11 12 13 14 15 11 C 0.000000 12 C 2.520926 0.000000 13 C 3.304511 1.554908 0.000000 14 C 4.747969 2.550061 1.563624 0.000000 15 C 5.799743 3.915495 2.550966 1.532847 0.000000 16 C 5.398743 2.952753 2.506778 1.501487 2.481848 17 C 7.141654 4.730492 4.785805 3.914219 4.695506 18 C 6.566788 4.325527 4.233943 3.664351 4.352310 19 C 10.168154 8.881856 8.869403 8.898388 9.239768 20 C 7.240387 5.290614 5.234932 4.919602 5.472090 21 C 8.214144 6.311570 6.468802 6.131873 6.771929 22 C 9.070743 7.388666 7.531637 7.326845 7.879920 23 C 9.062014 7.593097 7.570552 7.521999 7.913458 24 C 8.184694 6.767036 6.547805 6.575133 6.839294 25 C 7.230980 5.576240 5.297624 5.214815 5.531612 26 C 3.193854 2.500452 1.520115 2.535433 3.005738 27 C 3.505180 3.548997 2.527360 3.634968 3.696359 28 C 4.156219 4.682090 3.803580 4.789683 4.712237 29 C 4.521177 5.038485 4.344062 5.138020 5.153399 30 C 4.278092 4.361744 3.843315 4.427354 4.680959 31 C 3.628845 3.091624 2.556939 3.118297 3.634094 32 H 3.125424 4.440465 5.149240 6.560750 7.512449 33 H 1.080964 2.858894 3.495442 4.821537 5.815192 34 H 4.214387 2.624512 1.921547 2.517790 3.106532 35 H 4.912318 2.756896 2.171567 1.093882 2.160375 36 H 8.065702 5.686078 5.845267 4.953062 5.700510 37 H 8.463616 6.450699 6.754047 6.297710 7.059298 38 H 9.904800 8.243287 8.491558 8.262061 8.867551 39 H 8.432168 7.239387 6.898462 7.053123 7.174390 40 H 6.692764 5.108585 4.589683 4.584224 4.740995 41 H 3.752502 3.784667 2.716770 3.877909 3.845849 42 H 5.346505 6.082800 5.428270 6.192979 6.127203 43 H 4.971347 5.045126 4.692804 5.099407 5.394172 44 H 2.759312 1.091472 2.191805 2.837912 4.246132 45 H 3.315808 1.091661 2.183791 2.738444 4.175348 46 H 5.931419 4.199320 2.760637 2.162450 1.092021 47 H 6.775702 4.719241 3.508389 2.175934 1.093366 48 H 5.771063 4.235981 2.811629 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227173 1.371369 0.000000 19 C 7.729218 6.613677 5.696826 0.000000 20 C 3.589508 2.535918 1.466912 4.230054 0.000000 21 C 4.716827 3.035188 2.501104 3.718730 1.401990 22 C 5.971343 4.412307 3.772094 2.452291 2.423570 23 C 6.315939 5.208446 4.266765 1.430082 2.799977 24 C 5.529584 4.940503 3.758798 2.454024 2.423169 25 C 4.145808 3.758313 2.480800 3.721031 1.401735 26 C 3.851059 6.218793 5.724702 10.231714 6.719554 27 C 4.874147 7.224943 6.535445 10.465400 7.335707 28 C 6.135544 8.525116 7.894908 11.801529 8.721259 29 C 6.577766 8.975230 8.533343 12.848359 9.512105 30 C 5.862266 8.192171 7.935024 12.667365 9.052099 31 C 4.509420 6.819351 6.573061 11.425791 7.716594 32 H 6.665962 7.782229 6.864817 8.550780 6.898100 33 H 5.689773 7.585160 7.137699 11.103390 7.959956 34 H 2.467165 4.186746 3.162312 7.043108 3.747526 35 H 2.120443 4.265974 4.329847 9.786929 5.693141 36 H 3.493607 1.080797 2.212834 6.609896 2.938611 37 H 4.823077 2.750180 2.726413 4.587035 2.160779 38 H 6.864255 5.083164 4.650562 2.668669 3.409649 39 H 6.173624 5.880656 4.631052 2.672177 3.408914 40 H 3.759041 4.020626 2.676386 4.598843 2.149725 41 H 4.895938 7.126903 6.261147 9.699913 6.873247 42 H 7.646575 10.047236 9.614125 13.865798 10.585787 43 H 6.503996 8.748086 8.633395 13.560293 9.826052 44 H 3.391648 5.112459 4.976440 9.814967 6.079731 45 H 2.538741 3.853237 3.471827 8.057049 4.408165 46 H 2.756634 4.808611 4.181853 8.534987 5.065026 47 H 2.706449 4.536217 4.425373 9.435368 5.600395 48 H 3.435114 5.728698 5.403584 10.204576 6.512129 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411998 1.402113 0.000000 24 C 2.788965 2.426257 1.401216 0.000000 25 C 2.415495 2.790306 2.412756 1.386605 0.000000 26 C 7.977712 9.013771 8.973989 7.876672 6.673382 27 C 8.649391 9.548729 9.308964 8.101356 7.027967 28 C 10.035796 10.934085 10.670822 9.443650 8.396137 29 C 10.790288 11.789630 11.654250 10.481811 9.351301 30 C 10.267160 11.368804 11.396601 10.316588 9.094512 31 C 8.909054 10.036471 10.125019 9.094815 7.838785 32 H 7.637343 8.050316 7.774291 7.037866 6.570322 33 H 8.969156 9.908999 9.949140 9.046400 8.012608 34 H 5.062129 5.946277 5.793356 4.686016 3.506313 35 H 6.794975 8.062282 8.387260 7.527024 6.153230 36 H 2.940855 4.260736 5.276825 5.282665 4.283708 37 H 1.085930 2.137007 3.392374 3.874570 3.402976 38 H 2.151541 1.085307 2.155650 3.407178 3.875541 39 H 3.874258 3.407504 2.155067 1.085328 2.151500 40 H 3.395987 3.875033 3.398651 2.147604 1.084771 41 H 8.203465 8.986680 8.614971 7.356451 6.386384 42 H 11.869491 12.856709 12.692671 11.500991 10.393496 43 H 10.994608 12.149091 12.260665 11.226615 9.971213 44 H 7.023105 8.176411 8.499215 7.738046 6.511350 45 H 5.323841 6.427773 6.746678 6.049098 4.863903 46 H 6.429786 7.408230 7.271844 6.102377 4.875168 47 H 6.816359 7.963507 8.094892 7.108463 5.797733 48 H 7.826365 8.919520 8.902301 7.776726 6.499657 26 27 28 29 30 26 C 0.000000 27 C 1.394431 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388413 0.000000 30 C 2.443732 2.789180 2.387846 1.391755 0.000000 31 C 1.396327 2.383400 2.729630 2.396939 1.386205 32 H 5.571796 5.487108 6.306093 7.116199 7.182333 33 H 2.989747 3.377361 3.751513 3.807728 3.456885 34 H 3.193774 3.607920 4.995379 5.875815 5.633249 35 H 2.757397 4.045361 5.007731 5.056966 4.096251 36 H 7.272944 8.300272 9.595789 10.015758 9.188120 37 H 8.272586 9.085461 10.457566 11.096796 10.448957 38 H 9.987984 10.565830 11.951535 12.777766 12.312731 39 H 8.109205 8.148894 9.437253 10.568923 10.545674 40 H 5.865077 6.108212 7.455313 8.458002 8.289977 41 H 2.145089 1.082990 2.151097 3.407639 3.872053 42 H 3.909121 3.405645 2.147494 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710930 3.937417 4.861371 4.910288 3.989765 45 H 3.451606 4.469093 5.685097 6.099213 5.399128 46 H 3.329084 3.690551 4.798807 5.504719 5.269199 47 H 4.014894 4.757376 5.694852 6.019742 5.451106 48 H 2.667900 3.212590 3.980612 4.301506 3.905589 31 32 33 34 35 31 C 0.000000 32 H 6.463271 0.000000 33 H 3.023051 4.157387 0.000000 34 H 4.431251 4.799204 4.799994 0.000000 35 H 2.815197 7.094642 4.787541 3.516016 0.000000 36 H 7.817534 8.578255 8.520075 5.223944 5.213515 37 H 9.068540 8.101723 9.159156 5.588504 6.807648 38 H 10.966532 8.792776 10.751075 6.967035 8.935978 39 H 9.400926 7.095930 9.311249 4.981624 8.066617 40 H 7.091166 6.243861 7.425407 2.739098 5.604205 41 H 3.370404 5.085705 3.914685 3.164295 4.529152 42 H 3.392303 7.889427 4.569889 6.930133 6.067619 43 H 2.136292 7.998889 4.033262 6.554388 4.565209 44 H 2.766996 5.160436 2.733262 3.624053 2.602094 45 H 4.082607 4.580849 3.813148 2.537049 3.036819 46 H 4.264398 7.233979 6.100501 2.668725 3.062565 47 H 4.444753 8.478934 6.765400 3.927176 2.525938 48 H 3.092325 7.761374 5.618367 3.761692 2.483241 36 37 38 39 40 36 H 0.000000 37 H 2.330169 0.000000 38 H 4.730956 2.467680 0.000000 39 H 6.296671 4.959804 4.299661 0.000000 40 H 4.747251 4.296778 4.960288 2.483225 0.000000 41 H 8.202126 8.751315 10.024771 7.301955 5.424951 42 H 11.084179 12.181370 13.848952 11.546708 9.480998 43 H 9.694809 11.092238 13.061726 11.508297 9.207632 44 H 6.002029 7.021881 8.977950 8.264040 6.083248 45 H 4.754729 5.406556 7.239305 6.639381 4.575169 46 H 5.824350 6.875287 8.441210 6.322186 3.977046 47 H 5.435210 7.019121 8.906721 7.513762 5.112056 48 H 6.733161 8.117065 9.917772 8.033343 5.644244 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423495 5.905083 4.471722 0.000000 45 H 4.544796 7.154025 6.047046 1.775757 0.000000 46 H 3.528890 6.471445 6.104498 4.764010 4.385188 47 H 4.924770 6.946327 6.032746 4.946502 4.832047 48 H 3.566263 5.209158 4.607184 4.432595 4.734087 46 47 48 46 H 0.000000 47 H 1.777621 0.000000 48 H 1.772247 1.774837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343073 0.0740529 0.0660918 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2707067543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2163449940 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000025 0.000003 0.000000 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(RAPFD) = -1794.24254069 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001078 -0.000001491 -0.000000391 2 9 -0.000000605 -0.000000488 -0.000000010 3 9 0.000000920 0.000001105 0.000000856 4 8 0.000001360 0.000001304 -0.000002228 5 7 -0.000001919 -0.000000640 0.000000766 6 7 -0.000000933 0.000000959 0.000000225 7 7 0.000000098 0.000000851 0.000001421 8 7 0.000000796 -0.000000979 0.000000350 9 7 -0.000001028 0.000000566 -0.000000616 10 6 -0.000001176 0.000000909 0.000000215 11 6 -0.000000798 0.000000562 0.000001050 12 6 0.000000481 -0.000000482 -0.000000049 13 6 0.000000117 -0.000000115 0.000000370 14 6 0.000000529 -0.000000209 -0.000000830 15 6 0.000001130 -0.000000556 -0.000000760 16 6 0.000000961 -0.000000432 0.000000104 17 6 -0.000000404 -0.000000457 -0.000000676 18 6 -0.000000087 -0.000000249 -0.000001348 19 6 0.000001269 0.000000188 0.000003007 20 6 -0.000000817 -0.000000350 -0.000000581 21 6 -0.000000390 -0.000000560 -0.000000348 22 6 -0.000001383 0.000000179 0.000000089 23 6 -0.000000521 -0.000000235 -0.000000115 24 6 0.000000325 0.000000291 -0.000000512 25 6 -0.000000424 0.000000707 -0.000000460 26 6 -0.000000306 -0.000000007 0.000000544 27 6 0.000000987 0.000000226 -0.000000353 28 6 0.000000560 0.000001087 -0.000000262 29 6 0.000000721 0.000000451 0.000000577 30 6 0.000000614 -0.000000388 -0.000000384 31 6 0.000000560 0.000000391 -0.000000958 32 1 -0.000001132 0.000001130 0.000001313 33 1 -0.000000955 0.000000497 0.000000182 34 1 -0.000000950 -0.000000170 0.000001970 35 1 0.000000121 -0.000000161 -0.000000557 36 1 -0.000000594 -0.000001070 -0.000001016 37 1 -0.000000644 -0.000000872 -0.000000245 38 1 -0.000000698 -0.000000533 0.000000329 39 1 0.000000904 0.000000342 0.000000273 40 1 0.000000527 0.000000136 -0.000000134 41 1 0.000001036 0.000000407 0.000000743 42 1 0.000000909 0.000000552 0.000000342 43 1 0.000000379 -0.000000335 -0.000000181 44 1 -0.000000679 -0.000000227 -0.000000340 45 1 -0.000001007 -0.000000780 0.000000292 46 1 0.000001275 -0.000000216 -0.000000329 47 1 0.000000849 -0.000000617 -0.000000662 48 1 0.000001099 -0.000000220 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003007 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001990 RMS 0.000000379 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 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 DE= -4.10D-10 DEPred=-5.48D-10 R= 7.47D-01 Trust test= 7.47D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 ITU= 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00176 0.00307 0.00329 0.00341 0.00459 Eigenvalues --- 0.00742 0.00861 0.00921 0.01279 0.01574 Eigenvalues --- 0.01736 0.01801 0.01943 0.02082 0.02090 Eigenvalues --- 0.02124 0.02151 0.02153 0.02160 0.02186 Eigenvalues --- 0.02205 0.02221 0.02229 0.02253 0.02282 Eigenvalues --- 0.02322 0.02330 0.02361 0.02389 0.02415 Eigenvalues --- 0.02522 0.03056 0.03391 0.03994 0.04438 Eigenvalues --- 0.04791 0.04994 0.05251 0.05466 0.05566 Eigenvalues --- 0.05616 0.05697 0.05747 0.06916 0.07202 Eigenvalues --- 0.07841 0.07964 0.08254 0.09019 0.12033 Eigenvalues --- 0.14289 0.14690 0.15147 0.15297 0.15609 Eigenvalues --- 0.15787 0.15909 0.15961 0.15977 0.15992 Eigenvalues --- 0.16013 0.16036 0.16061 0.16900 0.17629 Eigenvalues --- 0.19125 0.19381 0.20513 0.21737 0.22067 Eigenvalues --- 0.22303 0.22524 0.22668 0.23194 0.23406 Eigenvalues --- 0.23751 0.23880 0.24165 0.24845 0.24973 Eigenvalues --- 0.25061 0.25316 0.25719 0.25836 0.27444 Eigenvalues --- 0.27968 0.29092 0.29598 0.30432 0.31606 Eigenvalues --- 0.32413 0.33733 0.35560 0.36923 0.37500 Eigenvalues --- 0.38842 0.39475 0.40750 0.42209 0.42428 Eigenvalues --- 0.43341 0.43894 0.45289 0.45972 0.46189 Eigenvalues --- 0.46487 0.46958 0.47195 0.47434 0.48148 Eigenvalues --- 0.48381 0.48917 0.49127 0.49671 0.49831 Eigenvalues --- 0.50000 0.50308 0.51150 0.51460 0.51992 Eigenvalues --- 0.52799 0.53570 0.55068 0.56087 0.58762 Eigenvalues --- 0.59674 0.61048 0.62052 0.62338 0.63364 Eigenvalues --- 0.64683 0.64801 0.66482 0.67501 0.71813 Eigenvalues --- 0.74900 0.77801 1.38179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.24867969D-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: 0.90196 0.04032 0.05772 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 -0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00001 1.84223 R7 2.54866 -0.00000 -0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 0.00000 2.46123 R14 2.59959 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70246 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R34 2.64889 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64791 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86043 -0.00000 -0.00000 -0.00000 -0.00001 1.86042 A3 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 -0.00000 0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 -0.00000 0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 0.00000 0.00000 2.14363 A14 2.21138 -0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 0.00000 -0.00000 0.00001 0.00001 1.94111 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85837 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 -0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 -0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 -0.00001 -0.00001 1.91484 A25 1.89899 0.00000 0.00000 0.00000 0.00001 1.89900 A26 1.93037 0.00000 -0.00000 0.00000 0.00000 1.93037 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 -0.00000 -0.00000 -0.00000 1.91501 A29 1.89022 -0.00000 -0.00000 -0.00001 -0.00001 1.89021 A30 1.91550 0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 -0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 0.00000 -0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24384 A45 1.99046 0.00000 0.00000 -0.00000 0.00000 1.99046 A46 2.08319 -0.00000 -0.00000 -0.00000 -0.00000 2.08318 A47 2.20945 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08920 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10784 0.00000 -0.00000 0.00000 0.00000 2.10785 A52 2.09503 0.00000 -0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 -0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 -0.00000 0.00001 0.00000 3.14469 A85 3.14225 -0.00000 -0.00000 -0.00002 -0.00002 3.14223 D1 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14072 0.00000 0.00000 0.00001 0.00001 -3.14070 D3 0.00840 -0.00000 -0.00000 -0.00001 -0.00001 0.00839 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00001 -0.00000 0.00001 1.18929 D6 -0.92881 0.00000 0.00001 0.00000 0.00002 -0.92879 D7 -3.03233 0.00000 0.00001 0.00000 0.00001 -3.03231 D8 0.01233 -0.00000 -0.00000 -0.00000 -0.00000 0.01233 D9 3.04807 -0.00000 -0.00000 0.00001 0.00000 3.04807 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 -0.00000 0.00001 0.00000 3.12940 D12 -3.03822 0.00000 0.00000 -0.00001 -0.00000 -3.03822 D13 0.10633 -0.00000 0.00000 -0.00001 -0.00000 0.10633 D14 -1.58725 0.00000 -0.00000 0.00001 0.00001 -1.58725 D15 2.55582 0.00000 -0.00000 0.00001 0.00001 2.55583 D16 0.50355 -0.00000 -0.00000 0.00001 0.00001 0.50356 D17 1.42500 0.00000 -0.00001 0.00002 0.00002 1.42501 D18 -0.71512 0.00000 -0.00001 0.00002 0.00001 -0.71510 D19 -2.76738 -0.00000 -0.00001 0.00002 0.00002 -2.76737 D20 -0.00606 0.00000 -0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 -0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 -0.00000 -0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 -0.00000 -0.00001 -0.00001 3.13277 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 -0.00000 -0.00000 -0.00001 -3.14046 D30 0.88131 0.00000 0.00000 -0.00000 0.00000 0.88131 D31 3.00777 -0.00000 0.00000 -0.00000 -0.00000 3.00777 D32 -1.16144 -0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01114 0.00000 0.00000 -0.00000 0.00000 3.01114 D34 -1.14559 -0.00000 0.00000 -0.00001 -0.00000 -1.14559 D35 0.96839 0.00000 0.00000 -0.00001 -0.00000 0.96839 D36 -1.17289 -0.00000 0.00000 -0.00001 -0.00000 -1.17289 D37 0.95357 -0.00000 0.00000 -0.00001 -0.00001 0.95357 D38 3.06755 -0.00000 0.00000 -0.00001 -0.00001 3.06754 D39 -1.02053 -0.00000 -0.00000 -0.00000 -0.00000 -1.02053 D40 1.09889 -0.00000 -0.00000 0.00000 0.00000 1.09889 D41 -3.11899 -0.00000 -0.00000 -0.00000 -0.00001 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 0.00000 3.14064 D43 -1.02313 0.00000 -0.00000 0.00001 0.00000 -1.02313 D44 1.04218 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 -0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 -0.00000 0.00000 0.00000 -3.11809 D47 -1.05278 -0.00000 -0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 0.00000 0.00000 0.00000 0.00001 2.02709 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15167 -0.00000 0.00000 -0.00000 0.00000 -2.15167 D53 1.03664 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00001 -0.00000 3.09733 D56 -1.08689 -0.00000 0.00000 -0.00001 -0.00001 -1.08690 D57 -1.12103 0.00000 0.00000 -0.00001 -0.00000 -1.12104 D58 0.97821 0.00000 0.00000 -0.00001 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00001 -0.00001 3.07716 D60 3.08377 -0.00000 0.00000 -0.00001 -0.00001 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00001 -0.00001 -1.10017 D62 0.99879 -0.00000 0.00000 -0.00001 -0.00001 0.99878 D63 2.33918 -0.00000 -0.00001 -0.00003 -0.00004 2.33914 D64 -0.80058 -0.00000 -0.00001 -0.00002 -0.00003 -0.80061 D65 -1.81220 0.00000 -0.00001 -0.00003 -0.00004 -1.81225 D66 1.33122 -0.00000 -0.00001 -0.00002 -0.00003 1.33119 D67 0.27661 0.00000 -0.00001 -0.00002 -0.00003 0.27657 D68 -2.86316 0.00000 -0.00001 -0.00001 -0.00002 -2.86318 D69 -0.01429 0.00000 0.00000 0.00001 0.00001 -0.01428 D70 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D71 3.09599 -0.00000 -0.00000 0.00001 0.00000 3.09600 D72 -0.03163 0.00000 0.00000 0.00001 0.00001 -0.03162 D73 2.84874 0.00000 -0.00000 0.00004 0.00004 2.84877 D74 -0.29232 0.00000 -0.00000 0.00004 0.00004 -0.29228 D75 -0.30750 0.00000 -0.00001 0.00004 0.00004 -0.30746 D76 2.83464 0.00000 -0.00001 0.00004 0.00004 2.83468 D77 3.12862 -0.00000 -0.00000 0.00000 0.00000 3.12862 D78 -0.03686 -0.00000 -0.00000 0.00001 0.00000 -0.03686 D79 -0.01351 -0.00000 -0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 0.00000 0.00000 3.10419 D81 -3.13201 0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 0.00000 0.00000 -0.00000 0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 -0.00000 -0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D94 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09798 0.00000 -0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 -0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 -0.00000 0.00001 0.00001 -0.00074 D104 3.12606 0.00000 -0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 -0.00000 0.00000 -0.00001 -0.00001 -3.13114 D108 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D109 3.14143 -0.00000 -0.00000 -0.00001 -0.00001 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00001 0.00224 D111 0.01478 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D118 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 -0.00000 -0.00000 0.00000 -0.00000 3.13170 D122 0.00145 -0.00000 -0.00000 -0.00001 -0.00001 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.063396D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998044 7.959891 6.679556 2 9 0 -2.064868 10.775455 2.823052 3 9 0 2.419951 9.554917 0.018258 4 8 0 1.044864 8.400305 4.454234 5 7 0 1.092556 11.115124 5.123302 6 7 0 2.056458 10.808970 6.015562 7 7 0 2.800372 12.353865 4.535347 8 7 0 -0.522649 7.364116 6.467370 9 7 0 3.819480 4.316999 11.938808 10 6 0 3.054228 11.580053 5.621917 11 6 0 1.557282 12.026516 4.245357 12 6 0 -0.153845 10.397627 5.125034 13 6 0 -0.095294 9.165686 4.178130 14 6 0 -1.388799 8.304634 4.352356 15 6 0 -1.360930 7.081310 3.429145 16 6 0 -1.512516 7.859440 5.780979 17 6 0 -2.201500 7.289087 8.044144 18 6 0 -0.883909 7.042027 7.755057 19 6 0 3.024879 4.784645 11.230610 20 6 0 0.118505 6.472683 8.662164 21 6 0 -0.083086 6.450261 10.049404 22 6 0 0.864725 5.895774 10.894658 23 6 0 2.044309 5.357252 10.361276 24 6 0 2.261021 5.385423 8.977205 25 6 0 1.304632 5.938945 8.139585 26 6 0 0.032417 9.655123 2.744641 27 6 0 1.175282 9.360377 2.002061 28 6 0 1.310888 9.852728 0.711454 29 6 0 0.338009 10.644857 0.116705 30 6 0 -0.807303 10.946594 0.847592 31 6 0 -0.939698 10.451100 2.135427 32 1 0 4.000591 11.588829 6.144552 33 1 0 0.960580 12.413038 3.431089 34 1 0 0.909687 8.007571 5.336195 35 1 0 -2.252709 8.928872 4.106252 36 1 0 -2.738875 7.090557 8.960624 37 1 0 -0.979757 6.890275 10.475561 38 1 0 0.707547 5.883442 11.968453 39 1 0 3.177415 4.970963 8.569302 40 1 0 1.464446 5.958235 7.066824 41 1 0 1.957822 8.757773 2.446325 42 1 0 0.481251 11.014230 -0.893022 43 1 0 -1.600147 11.560968 0.433740 44 1 0 -0.963103 11.069048 4.832444 45 1 0 -0.321208 10.070211 6.152903 46 1 0 -0.468310 6.485588 3.631273 47 1 0 -2.245105 6.457304 3.585029 48 1 0 -1.336900 7.394324 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865269 0.000000 3 F 8.733366 5.428645 0.000000 4 O 4.635852 4.239401 4.785591 0.000000 5 N 5.395408 3.921205 5.500700 2.796457 0.000000 6 N 5.840045 5.213307 6.137788 3.043474 1.348691 7 N 7.584607 5.393875 5.327563 4.326549 2.190161 8 N 2.554907 5.224627 7.419539 2.753816 4.299473 9 N 9.349279 12.626726 13.095571 8.966088 10.005086 10 C 7.131210 5.889496 5.992035 3.938505 2.076760 11 C 6.573717 4.087551 4.972058 3.668188 1.348107 12 C 4.055683 3.015607 5.780463 2.424081 1.438166 13 C 4.017092 2.882154 4.876730 1.400715 2.470758 14 C 2.850329 2.983420 5.903744 2.437672 3.827576 15 C 3.743958 3.809145 5.661091 2.928890 5.016116 16 C 1.739058 4.190175 7.179687 2.931378 4.221187 17 C 1.716554 6.279588 9.534498 4.965998 5.832725 18 C 2.543372 6.297445 8.779987 4.057156 5.236666 19 C 8.189619 11.510097 12.199929 7.931754 9.006000 20 C 3.981884 7.574708 9.461181 4.720227 5.918157 21 C 4.704448 8.651874 10.794813 6.031655 6.885460 22 C 6.078540 9.876468 11.580335 6.912611 7.784734 23 C 6.764178 10.152195 11.168685 6.719539 7.841894 24 C 6.290059 9.254154 9.882949 5.570083 7.003382 25 C 4.972818 7.937939 8.959640 4.439323 5.994645 26 C 5.247957 2.379054 3.625401 2.349962 2.985553 27 C 6.423159 3.629744 2.350005 2.636645 3.581638 28 C 7.600524 4.087297 1.341356 4.023519 4.594095 29 C 7.836409 3.621489 2.352051 4.934756 5.084929 30 C 6.908802 2.348020 3.611057 4.787690 4.681833 31 C 5.576021 1.357954 4.070970 3.677106 3.674014 32 H 7.901665 6.963026 6.645804 4.664782 3.118335 33 H 6.786292 3.493525 4.684659 4.141974 2.136722 34 H 4.132463 4.777556 5.740700 0.974868 3.120201 35 H 2.848920 2.256491 6.239983 3.357746 4.123698 36 H 2.454828 7.190448 10.613787 6.028239 6.752928 37 H 4.430261 8.650606 11.314307 6.529599 7.126746 38 H 6.783470 10.735755 12.618210 7.931700 8.624084 39 H 7.116257 9.705310 9.731739 5.765583 7.346582 40 H 4.906161 7.326068 7.970659 3.600748 5.523503 41 H 6.566389 4.516082 2.597020 2.234497 3.670422 42 H 8.875721 4.510980 2.592022 5.978579 6.048142 43 H 7.343847 2.557696 4.511990 5.757625 5.425995 44 H 4.149658 2.310355 6.075692 3.361125 2.076645 45 H 3.449096 3.824346 6.738943 2.745945 2.037314 46 H 4.226718 4.648137 5.551281 2.575481 5.108332 47 H 3.521474 4.388567 6.639263 3.918503 5.933090 48 H 4.641982 3.486615 4.936548 3.313432 5.221225 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.327002 6.298633 0.000000 9 N 8.963190 10.974563 7.620737 0.000000 10 C 1.321011 1.357889 5.593117 9.656121 0.000000 11 C 2.205725 1.317773 5.567893 11.124000 2.082089 12 C 2.418198 3.591935 3.337675 9.959360 3.454960 13 C 3.272091 4.321686 2.944301 9.953057 4.222934 14 C 4.572500 5.829143 2.471452 10.029041 5.663977 15 C 5.680101 6.807346 3.164413 10.338879 6.673871 16 C 4.635983 6.352359 1.302428 8.882451 5.892658 17 C 5.885144 7.936142 2.304427 7.762339 7.204321 18 C 5.085417 7.221917 1.375640 6.859404 6.375962 19 C 8.026646 10.107919 6.475111 1.162596 8.811121 20 C 5.437237 7.668855 2.454150 5.392641 6.629238 21 C 6.312517 8.577394 3.722809 4.832253 7.467271 22 C 7.026044 9.267929 4.866386 3.509040 8.056472 23 C 6.971843 9.135955 5.077329 2.592676 7.886996 24 C 6.182882 8.281316 4.238315 3.513035 7.089469 25 C 5.365991 7.508593 2.857686 4.836245 6.420423 26 C 4.015848 4.260448 4.406305 11.285837 4.595151 27 C 4.356959 4.244930 5.177549 11.452789 4.643356 28 C 5.440941 4.805872 6.533423 12.766785 5.489584 29 C 6.146260 5.339320 7.199649 13.853683 6.209653 30 C 5.909991 5.347455 6.670614 13.724931 6.173076 31 C 4.915330 4.834072 5.335647 12.505329 5.420478 32 H 2.098683 2.148336 6.197751 9.299770 1.081124 33 H 3.233185 2.146561 6.075408 12.087201 3.142762 34 H 3.102332 4.806903 1.935246 8.104426 4.176520 35 H 5.074362 6.119503 3.319104 10.931138 6.122873 36 H 6.745013 8.829991 3.347059 7.718434 8.053730 37 H 6.668310 8.912145 4.061904 5.638752 7.862882 38 H 7.843296 10.074589 5.828181 3.484071 8.845157 39 H 6.469965 8.421532 4.882189 3.491917 7.237563 40 H 4.998526 7.006937 2.506869 5.654738 6.018305 41 H 4.117839 4.243323 4.925832 10.643941 4.387682 42 H 7.088861 6.053110 8.276867 14.854377 7.027431 43 H 6.715133 6.067655 7.428275 14.636052 6.969989 44 H 3.253484 3.987827 4.073512 10.907046 4.125934 45 H 2.493576 4.192353 2.731743 9.149942 3.735657 46 H 5.545351 6.777781 2.969547 9.597033 6.505729 47 H 6.583915 7.818528 3.478082 10.542567 7.646855 48 H 6.031356 6.808146 4.165805 11.286727 6.877442 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304523 1.554906 0.000000 14 C 4.747973 2.550052 1.563624 0.000000 15 C 5.799760 3.915489 2.550968 1.532846 0.000000 16 C 5.398733 2.952735 2.506775 1.501488 2.481852 17 C 7.141600 4.730445 4.785790 3.914220 4.695524 18 C 6.566775 4.325513 4.233940 3.664351 4.352310 19 C 10.168200 8.881886 8.869412 8.898385 9.239742 20 C 7.240395 5.290619 5.234935 4.919600 5.472079 21 C 8.214158 6.311586 6.468813 6.131879 6.771923 22 C 9.070768 7.388689 7.531648 7.326848 7.879906 23 C 9.062049 7.593121 7.570559 7.521995 7.913436 24 C 8.184727 6.767052 6.547804 6.575121 6.839264 25 C 7.231000 5.576246 5.297620 5.214802 5.531588 26 C 3.193879 2.500455 1.520114 2.535433 3.005740 27 C 3.505224 3.549004 2.527359 3.634968 3.696361 28 C 4.156264 4.682098 3.803579 4.789683 4.712240 29 C 4.521213 5.038492 4.344061 5.138020 5.153399 30 C 4.278119 4.361753 3.843315 4.427353 4.680955 31 C 3.628862 3.091630 2.556940 3.118298 3.634093 32 H 3.125424 4.440464 5.149244 6.560749 7.512461 33 H 1.080965 2.858894 3.495458 4.821545 5.815216 34 H 4.214407 2.624511 1.921545 2.517782 3.106525 35 H 4.912308 2.756880 2.171563 1.093883 2.160378 36 H 8.065630 5.686021 5.845248 4.953062 5.700533 37 H 8.463627 6.450720 6.754066 6.297727 7.059304 38 H 9.904828 8.243315 8.491573 8.262068 8.867540 39 H 8.432209 7.239403 6.898458 7.053106 7.174354 40 H 6.692782 5.108583 4.589672 4.584205 4.740966 41 H 3.752549 3.784672 2.716768 3.877907 3.845852 42 H 5.346541 6.082807 5.428269 6.192979 6.127203 43 H 4.971369 5.045136 4.692804 5.099405 5.394165 44 H 2.759303 1.091473 2.191803 2.837902 4.246124 45 H 3.315808 1.091662 2.183788 2.738427 4.175334 46 H 5.931442 4.199317 2.760638 2.162450 1.092021 47 H 6.775713 4.719230 3.508389 2.175931 1.093366 48 H 5.771090 4.235980 2.811635 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729217 6.613685 5.696829 0.000000 20 C 3.589506 2.535920 1.466912 4.230058 0.000000 21 C 4.716833 3.035189 2.501106 3.718732 1.401990 22 C 5.971346 4.412311 3.772097 2.452292 2.423571 23 C 6.315938 5.208452 4.266767 1.430083 2.799979 24 C 5.529576 4.940509 3.758799 2.454026 2.423171 25 C 4.145799 3.758318 2.480799 3.721033 1.401735 26 C 3.851057 6.218781 5.724700 10.231717 6.719554 27 C 4.874145 7.224933 6.535440 10.465392 7.335702 28 C 6.135543 8.525107 7.894904 11.801519 8.721254 29 C 6.577765 8.975220 8.533340 12.848355 9.512102 30 C 5.862265 8.192161 7.935022 12.667371 9.052101 31 C 4.509420 6.819340 6.573061 11.425801 7.716599 32 H 6.665950 7.782169 6.864800 8.550843 6.898109 33 H 5.689766 7.585110 7.137688 11.103433 7.959966 34 H 2.467153 4.186728 3.162302 7.043111 3.747522 35 H 2.120443 4.265971 4.329847 9.786931 5.693141 36 H 3.493605 1.080797 2.212836 6.609911 2.938617 37 H 4.823092 2.750181 2.726419 4.587035 2.160781 38 H 6.864262 5.083168 4.650566 2.668670 3.409651 39 H 6.173613 5.880664 4.631053 2.672179 3.408917 40 H 3.759027 4.020632 2.676386 4.598844 2.149726 41 H 4.895934 7.126891 6.261139 9.699898 6.873237 42 H 7.646574 10.047227 9.614121 13.865793 10.585784 43 H 6.503995 8.748076 8.633395 13.560303 9.826056 44 H 3.391630 5.112411 4.976428 9.815000 6.079737 45 H 2.538711 3.853173 3.471805 8.057085 4.408169 46 H 2.756641 4.808636 4.181858 8.534957 5.065015 47 H 2.706449 4.536240 4.425369 9.435328 5.600375 48 H 3.435118 5.728713 5.403586 10.204554 6.512121 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412757 1.386606 0.000000 26 C 7.977721 9.013779 8.973991 7.876666 6.673374 27 C 8.649393 9.548728 9.308957 8.101341 7.027953 28 C 10.035798 10.934084 10.670814 9.443633 8.396122 29 C 10.790295 11.789635 11.654246 10.481798 9.351287 30 C 10.267173 11.368817 11.396605 10.316581 9.094503 31 C 8.909070 10.036487 10.125027 9.094813 7.838780 32 H 7.637353 8.050344 7.774339 7.037917 6.570353 33 H 8.969171 9.909025 9.949174 9.046431 8.012626 34 H 5.062129 5.946278 5.793358 4.686013 3.506307 35 H 6.794986 8.062291 8.387261 7.527016 6.153220 36 H 2.940857 4.260742 5.276838 5.282681 4.283721 37 H 1.085929 2.137005 3.392373 3.874570 3.402976 38 H 2.151542 1.085308 2.155650 3.407179 3.875541 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398651 2.147603 1.084771 41 H 8.203458 8.986670 8.614956 7.356431 6.386365 42 H 11.869498 12.856712 12.692666 11.500975 10.393482 43 H 10.994626 12.149108 12.260674 11.226610 9.971205 44 H 7.023125 8.176439 8.499242 7.738062 6.511356 45 H 5.323858 6.427800 6.746707 6.049118 4.863910 46 H 6.429778 7.408213 7.271817 6.102344 4.875143 47 H 6.816342 7.963482 8.094857 7.108423 5.797699 48 H 7.826362 8.919510 8.902281 7.776701 6.499636 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391754 0.000000 31 C 1.396327 2.383402 2.729631 2.396939 1.386204 32 H 5.571806 5.487131 6.306117 7.116216 7.182347 33 H 2.989781 3.377419 3.751575 3.807781 3.456924 34 H 3.193772 3.607918 4.995377 5.875812 5.633247 35 H 2.757394 4.045360 5.007732 5.056966 4.096250 36 H 7.272929 8.300259 9.595778 10.015745 9.188105 37 H 8.272605 9.085472 10.457579 11.096814 10.448983 38 H 9.987997 10.565833 11.951539 12.777776 12.312751 39 H 8.109194 8.148874 9.437231 10.568902 10.545660 40 H 5.865062 6.108192 7.455292 8.457981 8.289959 41 H 2.145091 1.082991 2.151099 3.407640 3.872054 42 H 3.909120 3.405644 2.147493 1.084667 2.166722 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710934 3.937425 4.861381 4.910298 3.989777 45 H 3.451607 4.469098 5.685103 6.099218 5.399135 46 H 3.329083 3.690547 4.798804 5.504713 5.269191 47 H 4.014897 4.757380 5.694859 6.019746 5.451106 48 H 2.667907 3.212600 3.980622 4.301509 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463278 0.000000 33 H 3.023077 4.157387 0.000000 34 H 4.431250 4.799223 4.800016 0.000000 35 H 2.815195 7.094631 4.787533 3.516007 0.000000 36 H 7.817518 8.578176 8.520007 5.223926 5.213510 37 H 9.068567 8.101723 9.159170 5.588509 6.807671 38 H 10.966554 8.792804 10.751104 6.967039 8.935993 39 H 9.400918 7.095998 9.311287 4.981622 8.066604 40 H 7.091151 6.243894 7.425425 2.739090 5.604188 41 H 3.370406 5.085732 3.914743 3.164291 4.529150 42 H 3.392303 7.889447 4.569940 6.930130 6.067619 43 H 2.136291 7.998901 4.033292 6.554385 4.565206 44 H 2.767003 5.160431 2.733251 3.624051 2.602074 45 H 4.082611 4.580853 3.813146 2.537045 3.036796 46 H 4.264393 7.233998 6.100529 2.668720 3.062568 47 H 4.444754 8.478940 6.765417 3.927165 2.525942 48 H 3.092323 7.761396 5.618401 3.761691 2.483242 36 37 38 39 40 36 H 0.000000 37 H 2.330159 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296689 4.959805 4.299662 0.000000 40 H 4.747267 4.296780 4.960288 2.483225 0.000000 41 H 8.202113 8.751317 10.024764 7.301930 5.424929 42 H 11.084167 12.181389 13.848961 11.546685 9.480976 43 H 9.694794 11.092269 13.061752 11.508285 9.207614 44 H 6.001968 7.021907 8.977984 8.264056 6.083244 45 H 4.754656 5.406575 7.239337 6.639403 4.575168 46 H 5.824382 6.875291 8.441196 6.322145 3.977016 47 H 5.435241 7.019117 8.906698 7.513715 5.112019 48 H 6.733180 8.117073 9.917765 8.033310 5.644218 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528129 0.000000 44 H 4.423501 5.905093 4.471735 0.000000 45 H 4.544798 7.154031 6.047054 1.775757 0.000000 46 H 3.528887 6.471438 6.104487 4.764004 4.385177 47 H 4.924774 6.946332 6.032742 4.946489 4.832024 48 H 3.566275 5.209160 4.607174 4.432590 4.734078 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740526 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2700005194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2156388662 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000050 0.000012 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 -0.000001075 -0.000000737 2 9 -0.000000161 -0.000000264 -0.000000248 3 9 0.000001149 0.000001017 0.000000584 4 8 0.000000147 -0.000000003 0.000000913 5 7 -0.000001576 0.000000065 0.000000203 6 7 -0.000000431 0.000000243 0.000000290 7 7 -0.000001152 0.000000704 0.000000523 8 7 0.000000319 -0.000000274 -0.000000626 9 7 -0.000000183 0.000000611 0.000000644 10 6 -0.000001118 0.000000948 0.000001388 11 6 -0.000000463 0.000000590 0.000000799 12 6 -0.000000103 0.000000618 0.000000228 13 6 0.000000352 -0.000000166 -0.000000119 14 6 0.000000074 -0.000000107 -0.000000418 15 6 0.000000922 -0.000000285 -0.000000639 16 6 0.000000443 -0.000000700 -0.000000473 17 6 -0.000000407 -0.000001011 -0.000000889 18 6 -0.000000321 -0.000000481 -0.000000389 19 6 -0.000000062 -0.000000034 0.000000726 20 6 -0.000000244 -0.000000272 -0.000000275 21 6 -0.000000473 -0.000000557 -0.000000071 22 6 -0.000000866 -0.000000143 -0.000000114 23 6 -0.000000312 0.000000314 -0.000000003 24 6 0.000000092 0.000000252 0.000000049 25 6 0.000000241 0.000000006 -0.000000025 26 6 0.000000405 0.000000145 -0.000000271 27 6 0.000000634 0.000000800 0.000000406 28 6 0.000000487 0.000000778 0.000000567 29 6 0.000000744 0.000000288 -0.000000015 30 6 0.000000229 0.000000174 -0.000000024 31 6 0.000000560 -0.000000411 -0.000000512 32 1 -0.000000887 0.000001058 0.000001274 33 1 -0.000000692 0.000000179 0.000000498 34 1 0.000000227 0.000000320 -0.000000177 35 1 0.000000321 -0.000000965 -0.000000589 36 1 -0.000000413 -0.000001312 -0.000000872 37 1 -0.000000833 -0.000000709 -0.000000404 38 1 -0.000000800 -0.000000421 -0.000000004 39 1 0.000000346 0.000000681 0.000000459 40 1 0.000000359 0.000000278 -0.000000101 41 1 0.000000605 0.000000801 0.000000318 42 1 0.000000938 0.000000584 0.000000220 43 1 0.000000364 -0.000000188 -0.000000240 44 1 -0.000000841 -0.000000514 -0.000000330 45 1 -0.000000654 -0.000000325 0.000000078 46 1 0.000001131 -0.000000153 -0.000000332 47 1 0.000001010 -0.000000759 -0.000000871 48 1 0.000001138 -0.000000326 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000710 RMS 0.000000143 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 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= -4.50D-11 DEPred=-1.06D-10 R= 4.23D-01 Trust test= 4.23D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 ITU= 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00256 0.00322 0.00364 0.00388 0.00457 Eigenvalues --- 0.00770 0.00933 0.00992 0.01370 0.01586 Eigenvalues --- 0.01809 0.01836 0.01971 0.02077 0.02103 Eigenvalues --- 0.02133 0.02152 0.02160 0.02172 0.02186 Eigenvalues --- 0.02206 0.02229 0.02248 0.02267 0.02301 Eigenvalues --- 0.02331 0.02358 0.02382 0.02395 0.02465 Eigenvalues --- 0.02542 0.03017 0.03476 0.04326 0.04616 Eigenvalues --- 0.04851 0.05207 0.05351 0.05532 0.05585 Eigenvalues --- 0.05705 0.05725 0.05820 0.07187 0.07314 Eigenvalues --- 0.07868 0.08109 0.08845 0.09074 0.12526 Eigenvalues --- 0.14226 0.14954 0.15189 0.15355 0.15635 Eigenvalues --- 0.15826 0.15909 0.15971 0.15983 0.16006 Eigenvalues --- 0.16015 0.16046 0.16088 0.16963 0.18141 Eigenvalues --- 0.19167 0.19678 0.20656 0.21834 0.22063 Eigenvalues --- 0.22294 0.22615 0.22644 0.23255 0.23460 Eigenvalues --- 0.23847 0.23973 0.24282 0.24931 0.25035 Eigenvalues --- 0.25122 0.25651 0.25782 0.26399 0.27513 Eigenvalues --- 0.28239 0.29169 0.29702 0.30464 0.31938 Eigenvalues --- 0.33018 0.33684 0.36345 0.37001 0.37384 Eigenvalues --- 0.39021 0.40869 0.41304 0.42466 0.42612 Eigenvalues --- 0.43607 0.43977 0.45157 0.45937 0.46210 Eigenvalues --- 0.46473 0.46778 0.47137 0.47497 0.48052 Eigenvalues --- 0.48342 0.48622 0.49097 0.49726 0.50064 Eigenvalues --- 0.50220 0.50846 0.51295 0.51497 0.52203 Eigenvalues --- 0.52896 0.53740 0.55127 0.55911 0.58891 Eigenvalues --- 0.59719 0.60960 0.62060 0.62381 0.63316 Eigenvalues --- 0.64710 0.64830 0.66408 0.67484 0.71802 Eigenvalues --- 0.74924 0.77785 1.38249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.93787726D-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= 2.56291494D-03 Quartic linear search produced a step of -0.37684. Iteration 1 RMS(Cart)= 0.00003606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 0.00000 3.24382 R3 2.56616 0.00000 -0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 -0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 -0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R20 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 0.00000 -0.00000 2.06714 R26 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 0.00000 -0.00000 2.06578 R29 2.59151 0.00000 -0.00000 0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 -0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 -0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62031 R41 2.05098 0.00000 -0.00000 0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 0.00000 -0.00000 2.63509 R44 2.63868 0.00000 -0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00001 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 -0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 0.00000 2.11981 A11 2.14820 0.00000 -0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21138 A15 1.94111 -0.00000 -0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 -0.00000 0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 0.00000 0.00000 -0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 -0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 -0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 0.00000 1.91484 A25 1.89900 -0.00000 -0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 -0.00000 0.00000 0.00000 1.93037 A27 1.93621 0.00000 -0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 -0.00000 -0.00000 -0.00000 -0.00000 1.91550 A31 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 -0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24384 -0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 0.00000 2.08319 A47 2.20946 0.00000 -0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A51 2.10785 0.00000 -0.00000 0.00000 -0.00000 2.10785 A52 2.09504 0.00000 -0.00000 0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 0.00000 2.08006 A54 2.09101 0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10341 0.00000 -0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A70 2.08446 0.00000 0.00000 -0.00000 0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 -0.00000 0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14469 -0.00000 -0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00001 -0.00000 0.00001 3.14224 D1 -0.00078 -0.00000 -0.00000 0.00000 0.00000 -0.00078 D2 -3.14070 -0.00000 -0.00001 -0.00001 -0.00001 -3.14072 D3 0.00839 0.00000 0.00000 -0.00000 -0.00000 0.00839 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 0.00000 -0.00000 -0.00001 -0.00002 1.18928 D6 -0.92879 0.00000 -0.00001 -0.00001 -0.00002 -0.92881 D7 -3.03231 -0.00000 -0.00001 -0.00001 -0.00002 -3.03233 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04807 0.00000 -0.00000 -0.00000 -0.00000 3.04807 D10 -0.01516 -0.00000 -0.00000 -0.00000 -0.00000 -0.01516 D11 3.12940 -0.00000 -0.00000 -0.00000 -0.00001 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 -0.00000 0.00000 -0.00000 0.00000 0.10633 D14 -1.58725 0.00000 -0.00000 0.00000 -0.00000 -1.58725 D15 2.55583 0.00000 -0.00000 0.00000 -0.00000 2.55583 D16 0.50356 -0.00000 -0.00000 -0.00000 -0.00000 0.50356 D17 1.42501 -0.00000 -0.00001 -0.00000 -0.00001 1.42500 D18 -0.71510 0.00000 -0.00001 -0.00000 -0.00001 -0.71511 D19 -2.76737 -0.00000 -0.00001 -0.00000 -0.00001 -2.76738 D20 -0.00606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00001 0.00001 3.13278 D28 0.01400 0.00000 0.00000 -0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88131 0.00000 -0.00000 -0.00001 -0.00001 0.88130 D31 3.00777 -0.00000 0.00000 -0.00001 -0.00001 3.00776 D32 -1.16144 -0.00000 0.00000 -0.00001 -0.00001 -1.16145 D33 3.01114 0.00000 -0.00000 -0.00001 -0.00001 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00001 -0.00001 -1.14560 D35 0.96839 0.00000 0.00000 -0.00001 -0.00001 0.96838 D36 -1.17289 0.00000 0.00000 -0.00001 -0.00001 -1.17290 D37 0.95357 -0.00000 0.00000 -0.00001 -0.00001 0.95356 D38 3.06754 0.00000 0.00000 -0.00001 -0.00001 3.06754 D39 -1.02053 -0.00000 0.00000 -0.00001 -0.00000 -1.02053 D40 1.09889 -0.00000 -0.00000 -0.00001 -0.00001 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00001 -0.00000 -3.11900 D42 3.14064 -0.00000 -0.00000 -0.00001 -0.00001 3.14064 D43 -1.02313 -0.00000 -0.00000 -0.00001 -0.00001 -1.02313 D44 1.04217 -0.00000 0.00000 -0.00001 -0.00001 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 0.00000 -0.00000 -0.00000 -0.00001 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 -0.00000 -0.00000 -0.00001 -0.00001 -0.04910 D49 3.13922 0.00000 0.00000 -0.00000 -0.00000 3.13921 D50 2.02709 -0.00000 -0.00000 -0.00000 -0.00001 2.02708 D51 -1.06780 -0.00000 -0.00000 0.00000 -0.00000 -1.06780 D52 -2.15167 0.00000 -0.00000 -0.00001 -0.00001 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00001 0.99809 D55 3.09733 -0.00000 0.00000 0.00000 0.00001 3.09734 D56 -1.08690 -0.00000 0.00000 0.00000 0.00001 -1.08689 D57 -1.12104 0.00000 0.00000 0.00000 0.00001 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00001 0.97821 D59 3.07716 0.00000 0.00000 0.00000 0.00001 3.07717 D60 3.08377 0.00000 0.00000 0.00001 0.00001 3.08378 D61 -1.10017 0.00000 0.00000 0.00001 0.00001 -1.10016 D62 0.99878 0.00000 0.00000 0.00001 0.00001 0.99879 D63 2.33914 0.00000 0.00002 0.00004 0.00006 2.33920 D64 -0.80061 0.00000 0.00001 0.00003 0.00004 -0.80057 D65 -1.81225 0.00000 0.00002 0.00004 0.00006 -1.81219 D66 1.33119 0.00000 0.00001 0.00003 0.00004 1.33123 D67 0.27657 0.00000 0.00001 0.00004 0.00005 0.27663 D68 -2.86318 -0.00000 0.00001 0.00003 0.00004 -2.86314 D69 -0.01428 -0.00000 -0.00000 0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D71 3.09600 -0.00000 -0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 -0.00000 -0.00000 -0.00000 -0.03162 D73 2.84877 -0.00000 -0.00001 -0.00002 -0.00004 2.84874 D74 -0.29228 0.00000 -0.00002 -0.00002 -0.00004 -0.29231 D75 -0.30746 -0.00000 -0.00001 -0.00002 -0.00004 -0.30749 D76 2.83468 0.00000 -0.00001 -0.00002 -0.00003 2.83464 D77 3.12862 0.00000 -0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 -0.00000 -0.00000 -0.00001 -0.03686 D79 -0.01351 -0.00000 -0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 -0.00001 -0.00001 3.10419 D81 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13793 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 -0.00000 0.00000 0.00000 3.14119 D90 0.00305 -0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 -0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 -0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02884 D103 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 -0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 -0.00000 0.00000 -0.03498 D106 3.09509 -0.00000 -0.00000 -0.00000 -0.00001 3.09508 D107 -3.13114 0.00000 0.00000 0.00000 0.00001 -3.13113 D108 -0.00107 0.00000 -0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 -0.00000 -0.00000 -0.00000 -0.00000 3.13770 D117 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 -0.00000 0.00000 0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 -0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.542010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998071 7.959810 6.679531 2 9 0 -2.064867 10.775473 2.823062 3 9 0 2.419943 9.554933 0.018256 4 8 0 1.044850 8.400289 4.454224 5 7 0 1.092572 11.115098 5.123308 6 7 0 2.056465 10.808927 6.015574 7 7 0 2.800415 12.353804 4.535358 8 7 0 -0.522650 7.364130 6.467370 9 7 0 3.819504 4.317084 11.938830 10 6 0 3.054251 11.579991 5.621932 11 6 0 1.557320 12.026477 4.245363 12 6 0 -0.153840 10.397621 5.125036 13 6 0 -0.095302 9.165682 4.178127 14 6 0 -1.388813 8.304639 4.352354 15 6 0 -1.360959 7.081321 3.429133 16 6 0 -1.512526 7.859431 5.780973 17 6 0 -2.201521 7.289012 8.044119 18 6 0 -0.883917 7.042006 7.755046 19 6 0 3.024898 4.784709 11.230624 20 6 0 0.118505 6.472685 8.662159 21 6 0 -0.083088 6.450273 10.049399 22 6 0 0.864729 5.895806 10.894660 23 6 0 2.044321 5.357296 10.361283 24 6 0 2.261037 5.385461 8.977213 25 6 0 1.304641 5.938962 8.139586 26 6 0 0.032408 9.655126 2.744640 27 6 0 1.175272 9.360382 2.002058 28 6 0 1.310880 9.852743 0.711455 29 6 0 0.338005 10.644882 0.116712 30 6 0 -0.807305 10.946618 0.847602 31 6 0 -0.939702 10.451114 2.135432 32 1 0 4.000612 11.588750 6.144572 33 1 0 0.960631 12.413005 3.431090 34 1 0 0.909678 8.007567 5.336191 35 1 0 -2.252720 8.928885 4.106260 36 1 0 -2.738901 7.090444 8.960588 37 1 0 -0.979765 6.890282 10.475551 38 1 0 0.707550 5.883482 11.968455 39 1 0 3.177438 4.971013 8.569315 40 1 0 1.464458 5.958248 7.066826 41 1 0 1.957810 8.757772 2.446316 42 1 0 0.481252 11.014263 -0.893012 43 1 0 -1.600144 11.561002 0.433756 44 1 0 -0.963088 11.069052 4.832444 45 1 0 -0.321210 10.070205 6.152903 46 1 0 -0.468346 6.485588 3.631257 47 1 0 -2.245142 6.457324 3.585011 48 1 0 -1.336927 7.394343 2.382019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865304 0.000000 3 F 8.733377 5.428644 0.000000 4 O 4.635862 4.239402 4.785592 0.000000 5 N 5.395464 3.921211 5.500690 2.796451 0.000000 6 N 5.840089 5.213313 6.137787 3.043471 1.348691 7 N 7.584662 5.393891 5.327537 4.326532 2.190161 8 N 2.554908 5.224622 7.419537 2.753804 4.299442 9 N 9.349278 12.626712 13.095569 8.966080 10.005024 10 C 7.131256 5.889507 5.992027 3.938494 2.076761 11 C 6.573777 4.087566 4.972030 3.668172 1.348106 12 C 4.055740 3.015606 5.780457 2.424083 1.438165 13 C 4.017115 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983421 5.903749 2.437671 3.827574 15 C 3.743924 3.809143 5.661100 2.928892 5.016114 16 C 1.739059 4.190182 7.179690 2.931375 4.221188 17 C 1.716555 6.279611 9.534505 4.966005 5.832762 18 C 2.543372 6.297450 8.779989 4.057154 5.236662 19 C 8.189619 11.510085 12.199926 7.931746 9.005943 20 C 3.981884 7.574705 9.461180 4.720221 5.918130 21 C 4.704448 8.651864 10.794809 6.031649 6.885430 22 C 6.078539 9.876455 11.580330 6.912604 7.784691 23 C 6.764177 10.152185 11.168682 6.719531 7.841842 24 C 6.290058 9.254148 9.882948 5.570075 7.003331 25 C 4.972818 7.937938 8.959640 4.439315 5.994605 26 C 5.247977 2.379053 3.625400 2.349964 2.985553 27 C 6.423173 3.629743 2.350005 2.636647 3.581630 28 C 7.600539 4.087296 1.341356 4.023521 4.594089 29 C 7.836428 3.621489 2.352052 4.934758 5.084927 30 C 6.908826 2.348020 3.611057 4.787692 4.681836 31 C 5.576048 1.357955 4.070969 3.677108 3.674019 32 H 7.901705 6.963037 6.645801 4.664771 3.118337 33 H 6.786357 3.493543 4.684613 4.141955 2.136721 34 H 4.132474 4.777556 5.740703 0.974868 3.120179 35 H 2.848925 2.256496 6.239991 3.357746 4.123699 36 H 2.454829 7.190479 10.613796 6.028248 6.752980 37 H 4.430261 8.650592 11.314300 6.529591 7.126721 38 H 6.783471 10.735739 12.618205 7.931693 8.624041 39 H 7.116256 9.705305 9.731738 5.765574 7.346524 40 H 4.906160 7.326072 7.970660 3.600739 5.523465 41 H 6.566400 4.516081 2.597019 2.234499 3.670410 42 H 8.875741 4.510981 2.592022 5.978581 6.048139 43 H 7.343874 2.557696 4.511990 5.757627 5.425998 44 H 4.149732 2.310351 6.075677 3.361125 2.076646 45 H 3.449157 3.824341 6.738940 2.745951 2.037313 46 H 4.226679 4.648137 5.551294 2.575484 5.108332 47 H 3.521423 4.388562 6.639272 3.918506 5.933089 48 H 4.641957 3.486612 4.936557 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326960 6.298594 0.000000 9 N 8.963108 10.974462 7.620740 0.000000 10 C 1.321011 1.357889 5.593073 9.656015 0.000000 11 C 2.205724 1.317773 5.567861 11.123923 2.082089 12 C 2.418197 3.591935 3.337656 9.959327 3.454960 13 C 3.272089 4.321680 2.944291 9.953046 4.222930 14 C 4.572494 5.829139 2.471455 10.029047 5.663971 15 C 5.680098 6.807338 3.164432 10.338915 6.673865 16 C 4.635975 6.352355 1.302427 8.882453 5.892649 17 C 5.885171 7.936176 2.304428 7.762337 7.204347 18 C 5.085401 7.221904 1.375641 6.859404 6.375943 19 C 8.026569 10.107827 6.475114 1.162596 8.811023 20 C 5.437196 7.668813 2.454151 5.392642 6.629189 21 C 6.312472 8.577349 3.722806 4.832253 7.467219 22 C 7.025986 9.267866 4.866384 3.509039 8.056402 23 C 6.971773 9.135875 5.077331 2.592676 7.886909 24 C 6.182810 8.281233 4.238321 3.513036 7.089379 25 C 5.365932 7.508529 2.857692 4.836246 6.420352 26 C 4.015852 4.260446 4.406299 11.285828 4.595155 27 C 4.356959 4.244912 5.177545 11.452784 4.643351 28 C 5.440943 4.805857 6.533421 12.766780 5.489583 29 C 6.146266 5.339318 7.199647 13.853676 6.209660 30 C 5.909998 5.347464 6.670610 13.724920 6.173087 31 C 4.915338 4.834083 5.335642 12.505318 5.420489 32 H 2.098683 2.148336 6.197702 9.299643 1.081124 33 H 3.233184 2.146560 6.075381 12.087132 3.142761 34 H 3.102305 4.806870 1.935236 8.104419 4.176488 35 H 5.074358 6.119508 3.319102 10.931137 6.122872 36 H 6.745054 8.830042 3.347059 7.718428 8.053773 37 H 6.668273 8.912111 4.061896 5.638752 7.862840 38 H 7.843238 10.074526 5.828177 3.484069 8.845087 39 H 6.469886 8.421435 4.882196 3.491920 7.237460 40 H 4.998469 7.006872 2.506881 5.654741 6.018235 41 H 4.117835 4.243292 4.925829 10.643939 4.387669 42 H 7.088865 6.053106 8.276866 14.854370 7.027437 43 H 6.715140 6.067669 7.428272 14.636040 6.970002 44 H 3.253484 3.987832 4.073502 10.907016 4.125937 45 H 2.493573 4.192353 2.731722 9.149911 3.735655 46 H 5.545350 6.777770 2.969566 9.597075 6.505722 47 H 6.583912 7.818522 3.478112 10.542621 7.646850 48 H 6.031352 6.808137 4.165819 11.286759 6.877436 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304516 1.554907 0.000000 14 C 4.747971 2.550053 1.563624 0.000000 15 C 5.799755 3.915491 2.550969 1.532847 0.000000 16 C 5.398734 2.952744 2.506777 1.501489 2.481850 17 C 7.141639 4.730486 4.785806 3.914220 4.695506 18 C 6.566770 4.325520 4.233942 3.664352 4.352314 19 C 10.168129 8.881855 8.869402 8.898390 9.239775 20 C 7.240365 5.290608 5.234930 4.919602 5.472095 21 C 8.214124 6.311570 6.468805 6.131877 6.771935 22 C 9.070720 7.388666 7.531637 7.326848 7.879926 23 C 9.061988 7.593094 7.570549 7.522000 7.913464 24 C 8.184664 6.767027 6.547796 6.575130 6.839298 25 C 7.230952 5.576228 5.297615 5.214811 5.531617 26 C 3.193874 2.500454 1.520115 2.535434 3.005740 27 C 3.505202 3.548999 2.527359 3.634971 3.696368 28 C 4.156244 4.682093 3.803580 4.789688 4.712248 29 C 4.521205 5.038488 4.344063 5.138025 5.153404 30 C 4.278122 4.361749 3.843316 4.427357 4.680957 31 C 3.628870 3.091629 2.556941 3.118300 3.634091 32 H 3.125424 4.440463 5.149240 6.560742 7.512455 33 H 1.080964 2.858893 3.495449 4.821544 5.815208 34 H 4.214378 2.624503 1.921543 2.517786 3.106541 35 H 4.912315 2.756880 2.171564 1.093883 2.160378 36 H 8.065686 5.686073 5.845268 4.953063 5.700509 37 H 8.463601 6.450704 6.754055 6.297719 7.059307 38 H 9.904779 8.243290 8.491562 8.262066 8.867557 39 H 8.432136 7.239375 6.898450 7.053118 7.174394 40 H 6.692734 5.108569 4.589670 4.584219 4.741000 41 H 3.752519 3.784668 2.716768 3.877911 3.845861 42 H 5.346531 6.082802 5.428270 6.192985 6.127210 43 H 4.971378 5.045132 4.692805 5.099409 5.394167 44 H 2.759309 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091662 2.183789 2.738426 4.175336 46 H 5.931434 4.199321 2.760641 2.162450 1.092021 47 H 6.775710 4.719233 3.508390 2.175933 1.093366 48 H 5.771082 4.235979 2.811633 2.171071 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613683 5.696830 0.000000 20 C 3.589507 2.535919 1.466912 4.230058 0.000000 21 C 4.716829 3.035192 2.501106 3.718732 1.401990 22 C 5.971344 4.412312 3.772097 2.452292 2.423571 23 C 6.315939 5.208450 4.266767 1.430084 2.799979 24 C 5.529580 4.940506 3.758799 2.454026 2.423171 25 C 4.145803 3.758313 2.480799 3.721034 1.401735 26 C 3.851060 6.218795 5.724702 10.231709 6.719551 27 C 4.874148 7.224943 6.535442 10.465387 7.335700 28 C 6.135547 8.525118 7.894907 11.801514 8.721253 29 C 6.577770 8.975234 8.533344 12.848348 9.512102 30 C 5.862271 8.192178 7.935027 12.667362 9.052100 31 C 4.509425 6.819358 6.573065 11.425791 7.716596 32 H 6.665937 7.782190 6.864775 8.550726 6.898052 33 H 5.689771 7.585153 7.137688 11.103370 7.959941 34 H 2.467154 4.186735 3.162301 7.043103 3.747517 35 H 2.120444 4.265974 4.329846 9.786930 5.693140 36 H 3.493606 1.080797 2.212836 6.609905 2.938614 37 H 4.823084 2.750188 2.726418 4.587036 2.160780 38 H 6.864258 5.083171 4.650566 2.668669 3.409652 39 H 6.173619 5.880659 4.631053 2.672179 3.408917 40 H 3.759035 4.020626 2.676386 4.598846 2.149727 41 H 4.895936 7.126898 6.261140 9.699895 6.873235 42 H 7.646580 10.047242 9.614126 13.865786 10.585783 43 H 6.504002 8.748096 8.633400 13.560292 9.826054 44 H 3.391646 5.112463 4.976442 9.814973 6.079733 45 H 2.538718 3.853220 3.471814 8.057056 4.408159 46 H 2.756635 4.808611 4.181858 8.534994 5.065031 47 H 2.706451 4.536215 4.425378 9.435378 5.600401 48 H 3.435117 5.728698 5.403589 10.204582 6.512134 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977714 9.013771 8.973984 7.876661 6.673372 27 C 8.649388 9.548722 9.308952 8.101338 7.027952 28 C 10.035794 10.934078 10.670809 9.443631 8.396122 29 C 10.790289 11.789628 11.654241 10.481796 9.351288 30 C 10.267166 11.368807 11.396597 10.316578 9.094503 31 C 8.909062 10.036476 10.125018 9.094808 7.838779 32 H 7.637292 8.050261 7.774236 7.037810 6.570270 33 H 8.969144 9.908984 9.949121 9.046376 8.012585 34 H 5.062122 5.946270 5.793350 4.686006 3.506301 35 H 6.794977 8.062284 8.387260 7.527021 6.153225 36 H 2.940862 4.260744 5.276833 5.282672 4.283711 37 H 1.085930 2.137005 3.392374 3.874571 3.402976 38 H 2.151543 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203455 8.986667 8.614953 7.356429 6.386364 42 H 11.869492 12.856705 12.692660 11.500974 10.393483 43 H 10.994617 12.149097 12.260665 11.226607 9.971205 44 H 7.023115 8.176420 8.499219 7.738043 6.511345 45 H 5.323842 6.427777 6.746681 6.049095 4.863894 46 H 6.429792 7.408236 7.271850 6.102382 4.875174 47 H 6.816365 7.963514 8.094901 7.108472 5.797742 48 H 7.826371 8.919526 8.902306 7.776730 6.499661 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571811 5.487130 6.306120 7.116226 7.182360 33 H 2.989767 3.377382 3.751537 3.807758 3.456920 34 H 3.193773 3.607921 4.995380 5.875815 5.633248 35 H 2.757399 4.045367 5.007740 5.056975 4.096258 36 H 7.272947 8.300272 9.595792 10.015764 9.188128 37 H 8.272595 9.085464 10.457571 11.096805 10.448971 38 H 9.987986 10.565826 11.951531 12.777766 12.312738 39 H 8.109190 8.148871 9.437230 10.568901 10.545658 40 H 5.865063 6.108193 7.455295 8.457985 8.289963 41 H 2.145090 1.082991 2.151099 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710927 3.937413 4.861367 4.910284 3.989765 45 H 3.451607 4.469096 5.685100 6.099215 5.399130 46 H 3.329086 3.690558 4.798815 5.504721 5.269196 47 H 4.014896 4.757386 5.694865 6.019750 5.451105 48 H 2.667904 3.212604 3.980628 4.301513 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463290 0.000000 33 H 3.023080 4.157387 0.000000 34 H 4.431251 4.799190 4.799989 0.000000 35 H 2.815201 7.094629 4.787544 3.516009 0.000000 36 H 7.817542 8.578213 8.520067 5.223934 5.213514 37 H 9.068555 8.101674 9.159150 5.588500 6.807655 38 H 10.966541 8.792722 10.751062 6.967031 8.935982 39 H 9.400915 7.095875 9.311222 4.981615 8.066612 40 H 7.091154 6.243812 7.425383 2.739085 5.604199 41 H 3.370405 5.085723 3.914700 3.164295 4.529157 42 H 3.392303 7.889456 4.569916 6.930133 6.067629 43 H 2.136291 7.998917 4.033297 6.554386 4.565215 44 H 2.766996 5.160434 2.733257 3.624045 2.602078 45 H 4.082608 4.580851 3.813148 2.537041 3.036789 46 H 4.264395 7.233990 6.100518 2.668740 3.062568 47 H 4.444750 8.478934 6.765412 3.927184 2.525939 48 H 3.092320 7.761390 5.618388 3.761702 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330179 0.000000 38 H 4.730967 2.467680 0.000000 39 H 6.296678 4.959805 4.299662 0.000000 40 H 4.747255 4.296780 4.960289 2.483226 0.000000 41 H 8.202122 8.751312 10.024760 7.301928 5.424927 42 H 11.084185 12.181379 13.848951 11.546685 9.480981 43 H 9.694819 11.092256 13.061737 11.508283 9.207620 44 H 6.002034 7.021898 8.977963 8.264033 6.083236 45 H 4.754713 5.406559 7.239312 6.639378 4.575156 46 H 5.824349 6.875295 8.441216 6.322191 3.977053 47 H 5.435205 7.019128 8.906728 7.513773 5.112068 48 H 6.733160 8.117074 9.917778 8.033346 5.644248 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423490 5.905079 4.471724 0.000000 45 H 4.544799 7.154027 6.047048 1.775758 0.000000 46 H 3.528901 6.471448 6.104491 4.764008 4.385183 47 H 4.924784 6.946338 6.032741 4.946492 4.832027 48 H 3.566281 5.209167 4.607175 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343065 0.0740530 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704406525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2160789574 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000064 -0.000013 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 -0.000000972 -0.000000756 2 9 -0.000000269 -0.000000538 -0.000000364 3 9 0.000000987 0.000001099 0.000000633 4 8 0.000000118 0.000000553 0.000000504 5 7 -0.000000530 0.000000354 0.000000481 6 7 -0.000000560 0.000000305 0.000000775 7 7 -0.000001273 0.000000750 0.000000751 8 7 0.000000080 -0.000000592 -0.000000416 9 7 -0.000000253 0.000000436 0.000000488 10 6 -0.000001112 0.000000724 0.000001149 11 6 -0.000000622 0.000000736 0.000000380 12 6 -0.000000526 -0.000000344 -0.000000032 13 6 -0.000000041 -0.000000149 -0.000000272 14 6 0.000000320 -0.000000314 -0.000000439 15 6 0.000001022 -0.000000251 -0.000000489 16 6 -0.000000077 -0.000000873 -0.000000594 17 6 -0.000000249 -0.000001039 -0.000000800 18 6 -0.000000305 -0.000000210 -0.000000310 19 6 -0.000000168 0.000000437 0.000000775 20 6 -0.000000172 -0.000000334 -0.000000129 21 6 -0.000000617 -0.000000440 -0.000000302 22 6 -0.000000721 -0.000000201 -0.000000035 23 6 -0.000000249 0.000000060 -0.000000121 24 6 0.000000080 0.000000368 0.000000112 25 6 0.000000150 0.000000094 0.000000029 26 6 0.000000482 0.000000132 0.000000201 27 6 0.000000625 0.000000483 0.000000107 28 6 0.000000770 0.000000666 0.000000478 29 6 0.000000927 0.000000352 0.000000162 30 6 0.000000329 0.000000065 -0.000000205 31 6 0.000000468 -0.000000070 -0.000000158 32 1 -0.000001035 0.000001084 0.000001201 33 1 -0.000000764 0.000000423 0.000000429 34 1 0.000000288 0.000000177 -0.000000113 35 1 0.000000316 -0.000000765 -0.000000584 36 1 -0.000000376 -0.000001210 -0.000000903 37 1 -0.000000814 -0.000000853 -0.000000510 38 1 -0.000000852 -0.000000418 -0.000000067 39 1 0.000000354 0.000000576 0.000000410 40 1 0.000000407 0.000000224 0.000000025 41 1 0.000000676 0.000000773 0.000000385 42 1 0.000000791 0.000000528 0.000000236 43 1 0.000000291 -0.000000211 -0.000000227 44 1 -0.000000634 -0.000000343 -0.000000177 45 1 -0.000000682 -0.000000239 -0.000000064 46 1 0.000001105 -0.000000149 -0.000000401 47 1 0.000001142 -0.000000632 -0.000000760 48 1 0.000001129 -0.000000254 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000079 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 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= -2.18D-11 DEPred=-1.54D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 ITU= 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00283 0.00316 0.00379 0.00405 0.00445 Eigenvalues --- 0.00777 0.00969 0.00995 0.01473 0.01590 Eigenvalues --- 0.01808 0.01871 0.01977 0.02081 0.02117 Eigenvalues --- 0.02142 0.02154 0.02160 0.02179 0.02187 Eigenvalues --- 0.02206 0.02233 0.02247 0.02270 0.02306 Eigenvalues --- 0.02334 0.02365 0.02393 0.02412 0.02479 Eigenvalues --- 0.02542 0.03228 0.03512 0.04585 0.04628 Eigenvalues --- 0.04935 0.05232 0.05415 0.05535 0.05584 Eigenvalues --- 0.05705 0.05730 0.05831 0.07234 0.07345 Eigenvalues --- 0.07837 0.08249 0.08875 0.09108 0.12552 Eigenvalues --- 0.14458 0.15003 0.15190 0.15392 0.15623 Eigenvalues --- 0.15883 0.15911 0.15968 0.15983 0.16006 Eigenvalues --- 0.16014 0.16040 0.16150 0.16990 0.18629 Eigenvalues --- 0.19304 0.19832 0.20719 0.21889 0.22081 Eigenvalues --- 0.22370 0.22599 0.22663 0.23236 0.23419 Eigenvalues --- 0.23856 0.24040 0.24313 0.24965 0.25044 Eigenvalues --- 0.25305 0.25666 0.25805 0.26429 0.27558 Eigenvalues --- 0.28257 0.29210 0.29753 0.30517 0.32204 Eigenvalues --- 0.33294 0.33681 0.36482 0.37017 0.37307 Eigenvalues --- 0.39184 0.40746 0.41539 0.42446 0.42690 Eigenvalues --- 0.43809 0.44034 0.45421 0.46221 0.46370 Eigenvalues --- 0.46682 0.47121 0.47235 0.47571 0.48239 Eigenvalues --- 0.48428 0.48963 0.49344 0.49778 0.50085 Eigenvalues --- 0.50590 0.51153 0.51483 0.51800 0.52227 Eigenvalues --- 0.53307 0.53629 0.55164 0.56128 0.58778 Eigenvalues --- 0.59811 0.60964 0.62061 0.62403 0.63323 Eigenvalues --- 0.64744 0.64807 0.66391 0.67592 0.71764 Eigenvalues --- 0.74930 0.77765 1.38367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.63983958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82566700D-03 Quartic linear search produced a step of -0.26671. Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 -0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 -0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 -0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 -0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 -0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 0.00000 2.46123 R14 2.59958 -0.00000 -0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 -0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R34 2.64890 0.00000 -0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 -0.00000 0.00000 -0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 -0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 -0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 0.00000 2.63509 R44 2.63868 0.00000 -0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 -0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 -0.00000 0.00000 2.01515 A10 2.11981 0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 0.00000 2.14363 A14 2.21138 0.00000 -0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 -0.00000 0.00000 1.94110 A16 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 -0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 -0.00000 0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 -0.00000 0.00000 1.89900 A26 1.93037 -0.00000 -0.00000 0.00000 0.00000 1.93038 A27 1.93621 0.00000 -0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 -0.00000 0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 -0.00000 -0.00000 -0.00000 1.89021 A30 1.91550 -0.00000 0.00000 -0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 -0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 -0.00000 0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 -0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08319 -0.00000 -0.00000 -0.00000 -0.00000 2.08318 A47 2.20945 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 0.00000 2.09504 A53 2.08006 0.00000 -0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 -0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 0.00000 -0.00000 -0.00000 -0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 -0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 -0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 -0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 -0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14224 -0.00000 -0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00839 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 -0.00000 0.00000 -0.00000 -3.10463 D5 1.18928 -0.00000 0.00000 -0.00000 0.00000 1.18928 D6 -0.92881 0.00000 0.00000 -0.00000 0.00000 -0.92881 D7 -3.03233 0.00000 0.00001 -0.00000 0.00000 -3.03233 D8 0.01233 0.00000 -0.00000 0.00000 0.00000 0.01233 D9 3.04807 0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 -0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 -0.00000 0.00000 0.00000 0.10633 D14 -1.58725 0.00000 0.00000 0.00001 0.00001 -1.58724 D15 2.55583 0.00000 0.00000 0.00001 0.00001 2.55583 D16 0.50356 0.00000 0.00000 0.00001 0.00001 0.50356 D17 1.42500 0.00000 0.00000 0.00000 0.00001 1.42501 D18 -0.71511 0.00000 0.00000 0.00001 0.00001 -0.71510 D19 -2.76738 0.00000 0.00000 0.00000 0.00001 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 0.00000 3.12778 D22 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 -0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13278 -0.00000 -0.00000 -0.00000 -0.00001 3.13278 D28 0.01400 0.00000 -0.00000 0.00000 0.00000 0.01400 D29 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 -0.00000 -0.00000 0.88130 D31 3.00776 0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16145 0.00000 0.00000 -0.00000 -0.00000 -1.16145 D33 3.01113 -0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14560 0.00000 0.00000 -0.00000 -0.00000 -1.14560 D35 0.96838 0.00000 0.00000 -0.00000 -0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 -0.00000 -0.00000 -1.02054 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04910 0.00000 0.00000 -0.00000 0.00000 -0.04909 D49 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D50 2.02708 -0.00000 0.00000 -0.00000 0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 -0.00000 0.00000 -0.00000 0.99809 D55 3.09734 0.00000 -0.00000 0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 -0.00000 0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 -0.00000 0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 -0.00000 0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 -0.00000 0.00000 -0.00000 3.07717 D60 3.08378 -0.00000 -0.00000 0.00000 -0.00000 3.08377 D61 -1.10016 -0.00000 -0.00000 0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 -0.00000 0.00000 -0.00000 0.99879 D63 2.33920 -0.00000 -0.00002 0.00000 -0.00001 2.33918 D64 -0.80057 -0.00000 -0.00001 0.00000 -0.00001 -0.80058 D65 -1.81219 -0.00000 -0.00002 0.00000 -0.00001 -1.81220 D66 1.33123 -0.00000 -0.00001 0.00000 -0.00001 1.33122 D67 0.27663 -0.00000 -0.00001 0.00000 -0.00001 0.27661 D68 -2.86314 -0.00000 -0.00001 0.00000 -0.00001 -2.86315 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84874 0.00000 0.00001 0.00000 0.00001 2.84875 D74 -0.29231 0.00000 0.00001 0.00000 0.00001 -0.29230 D75 -0.30749 0.00000 0.00001 0.00000 0.00001 -0.30748 D76 2.83464 0.00000 0.00001 0.00000 0.00001 2.83465 D77 3.12862 -0.00000 0.00000 -0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 0.00000 -0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D83 0.01012 -0.00000 -0.00000 -0.00000 -0.00000 0.01012 D84 -3.13793 -0.00000 -0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 -0.00000 0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 -0.00000 -0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 -0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 -0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 -0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 -0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 -0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 -0.00000 0.00000 -0.00000 -3.13113 D108 -0.00107 0.00000 -0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00185 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D119 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 -0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 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=-1.692418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998065 7.959831 6.679539 2 9 0 -2.064869 10.775466 2.823055 3 9 0 2.419949 9.554929 0.018261 4 8 0 1.044851 8.400295 4.454229 5 7 0 1.092567 11.115104 5.123309 6 7 0 2.056462 10.808931 6.015571 7 7 0 2.800406 12.353816 4.535360 8 7 0 -0.522651 7.364128 6.467370 9 7 0 3.819504 4.317064 11.938819 10 6 0 3.054245 11.579998 5.621930 11 6 0 1.557311 12.026487 4.245366 12 6 0 -0.153844 10.397625 5.125034 13 6 0 -0.095302 9.165684 4.178128 14 6 0 -1.388811 8.304639 4.352355 15 6 0 -1.360956 7.081320 3.429135 16 6 0 -1.512525 7.859433 5.780975 17 6 0 -2.201516 7.289031 8.044126 18 6 0 -0.883916 7.042013 7.755049 19 6 0 3.024897 4.784695 11.230618 20 6 0 0.118505 6.472686 8.662160 21 6 0 -0.083088 6.450267 10.049400 22 6 0 0.864728 5.895796 10.894658 23 6 0 2.044320 5.357287 10.361279 24 6 0 2.261036 5.385457 8.977209 25 6 0 1.304640 5.938964 8.139585 26 6 0 0.032411 9.655125 2.744641 27 6 0 1.175277 9.360382 2.002061 28 6 0 1.310885 9.852738 0.711457 29 6 0 0.338009 10.644872 0.116709 30 6 0 -0.807303 10.946608 0.847596 31 6 0 -0.939701 10.451108 2.135429 32 1 0 4.000608 11.588758 6.144568 33 1 0 0.960618 12.413018 3.431096 34 1 0 0.909678 8.007571 5.336195 35 1 0 -2.252719 8.928884 4.106260 36 1 0 -2.738894 7.090472 8.960598 37 1 0 -0.979765 6.890274 10.475554 38 1 0 0.707549 5.883466 11.968453 39 1 0 3.177436 4.971009 8.569309 40 1 0 1.464457 5.958253 7.066824 41 1 0 1.957815 8.757775 2.446323 42 1 0 0.481255 11.014249 -0.893016 43 1 0 -1.600144 11.560988 0.433747 44 1 0 -0.963092 11.069054 4.832439 45 1 0 -0.321217 10.070210 6.152902 46 1 0 -0.468342 6.485588 3.631260 47 1 0 -2.245137 6.457322 3.585015 48 1 0 -1.336923 7.394341 2.382022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865298 0.000000 3 F 8.733375 5.428644 0.000000 4 O 4.635858 4.239402 4.785592 0.000000 5 N 5.395449 3.921214 5.500691 2.796450 0.000000 6 N 5.840074 5.213314 6.137782 3.043464 1.348691 7 N 7.584647 5.393892 5.327541 4.326532 2.190161 8 N 2.554907 5.224624 7.419536 2.753805 4.299448 9 N 9.349279 12.626716 13.095560 8.966078 10.005035 10 C 7.131241 5.889508 5.992024 3.938490 2.076760 11 C 6.573762 4.087568 4.972038 3.668176 1.348107 12 C 4.055726 3.015608 5.780457 2.424083 1.438165 13 C 4.017109 2.882155 4.876730 1.400715 2.470756 14 C 2.850329 2.983421 5.903749 2.437671 3.827573 15 C 3.743932 3.809139 5.661099 2.928893 5.016114 16 C 1.739059 4.190182 7.179689 2.931375 4.221187 17 C 1.716554 6.279608 9.534503 4.966001 5.832751 18 C 2.543371 6.297451 8.779987 4.057152 5.236660 19 C 8.189620 11.510090 12.199919 7.931745 9.005953 20 C 3.981884 7.574707 9.461176 4.720220 5.918134 21 C 4.704449 8.651871 10.794807 6.031649 6.885437 22 C 6.078539 9.876462 11.580327 6.912603 7.784701 23 C 6.764178 10.152189 11.168676 6.719530 7.841851 24 C 6.290058 9.254149 9.882940 5.570072 7.003337 25 C 4.972817 7.937937 8.959633 4.439312 5.994608 26 C 5.247974 2.379054 3.625400 2.349963 2.985554 27 C 6.423171 3.629744 2.350005 2.636647 3.581631 28 C 7.600536 4.087296 1.341356 4.023520 4.594091 29 C 7.836426 3.621489 2.352051 4.934758 5.084930 30 C 6.908823 2.348020 3.611057 4.787692 4.681839 31 C 5.576044 1.357955 4.070969 3.677107 3.674021 32 H 7.901691 6.963038 6.645794 4.664766 3.118336 33 H 6.786341 3.493546 4.684631 4.141962 2.136721 34 H 4.132470 4.777557 5.740702 0.974868 3.120181 35 H 2.848924 2.256495 6.239992 3.357746 4.123697 36 H 2.454829 7.190474 10.613793 6.028244 6.752965 37 H 4.430261 8.650601 11.314301 6.529593 7.126729 38 H 6.783471 10.735747 12.618203 7.931694 8.624052 39 H 7.116256 9.705304 9.731728 5.765570 7.346530 40 H 4.906160 7.326067 7.970651 3.600735 5.523465 41 H 6.566398 4.516082 2.597019 2.234499 3.670410 42 H 8.875738 4.510981 2.592022 5.978581 6.048143 43 H 7.343870 2.557696 4.511990 5.757626 5.426002 44 H 4.149719 2.310353 6.075677 3.361124 2.076646 45 H 3.449139 3.824341 6.738941 2.745951 2.037314 46 H 4.226688 4.648134 5.551292 2.575487 5.108332 47 H 3.521435 4.388559 6.639272 3.918507 5.933089 48 H 4.641963 3.486606 4.936557 3.313432 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326964 6.298600 0.000000 9 N 8.963120 10.974477 7.620739 0.000000 10 C 1.321011 1.357889 5.593078 9.656030 0.000000 11 C 2.205725 1.317773 5.567867 11.123936 2.082089 12 C 2.418198 3.591934 3.337662 9.959336 3.454960 13 C 3.272086 4.321680 2.944293 9.953047 4.222928 14 C 4.572491 5.829139 2.471454 10.029045 5.663969 15 C 5.680094 6.807339 3.164428 10.338907 6.673863 16 C 4.635973 6.352354 1.302427 8.882452 5.892647 17 C 5.885160 7.936164 2.304428 7.762339 7.204336 18 C 5.085399 7.221902 1.375641 6.859405 6.375941 19 C 8.026580 10.107842 6.475113 1.162596 8.811037 20 C 5.437199 7.668817 2.454150 5.392642 6.629193 21 C 6.312480 8.577357 3.722807 4.832255 7.467228 22 C 7.025996 9.267877 4.866385 3.509041 8.056414 23 C 6.971782 9.135886 5.077330 2.592677 7.886920 24 C 6.182817 8.281242 4.238318 3.513036 7.089388 25 C 5.365935 7.508534 2.857690 4.836246 6.420356 26 C 4.015848 4.260446 4.406300 11.285827 4.595151 27 C 4.356953 4.244914 5.177545 11.452779 4.643347 28 C 5.440939 4.805860 6.533420 12.766774 5.489579 29 C 6.146264 5.339322 7.199647 13.853673 6.209659 30 C 5.909998 5.347466 6.670611 13.724920 6.173087 31 C 4.915336 4.834083 5.335644 12.505319 5.420488 32 H 2.098683 2.148337 6.197707 9.299660 1.081124 33 H 3.233185 2.146561 6.075389 12.087145 3.142762 34 H 3.102303 4.806873 1.935238 8.104417 4.176488 35 H 5.074356 6.119506 3.319102 10.931137 6.122870 36 H 6.745040 8.830026 3.347059 7.718431 8.053758 37 H 6.668282 8.912120 4.061899 5.638754 7.862850 38 H 7.843251 10.074540 5.828178 3.484072 8.845101 39 H 6.469891 8.421445 4.882193 3.491918 7.237469 40 H 4.998467 7.006875 2.506876 5.654740 6.018236 41 H 4.117827 4.243294 4.925829 10.643932 4.387663 42 H 7.088865 6.053111 8.276865 14.854366 7.027437 43 H 6.715141 6.067672 7.428273 14.636042 6.970004 44 H 3.253486 3.987829 4.073508 10.907027 4.125937 45 H 2.493577 4.192353 2.731730 9.149924 3.735658 46 H 5.545346 6.777772 2.969562 9.597065 6.505720 47 H 6.583909 7.818522 3.478107 10.542610 7.646848 48 H 6.031348 6.808138 4.165816 11.286751 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550052 1.563624 0.000000 15 C 5.799758 3.915491 2.550969 1.532847 0.000000 16 C 5.398734 2.952743 2.506777 1.501489 2.481850 17 C 7.141628 4.730477 4.785802 3.914220 4.695511 18 C 6.566769 4.325519 4.233941 3.664352 4.352314 19 C 10.168142 8.881864 8.869403 8.898389 9.239768 20 C 7.240369 5.290612 5.234930 4.919602 5.472092 21 C 8.214131 6.311578 6.468808 6.131878 6.771933 22 C 9.070730 7.388674 7.531640 7.326848 7.879922 23 C 9.061998 7.593101 7.570550 7.521998 7.913458 24 C 8.184672 6.767032 6.547795 6.575126 6.839291 25 C 7.230957 5.576231 5.297613 5.214808 5.531611 26 C 3.193878 2.500454 1.520115 2.535435 3.005740 27 C 3.505208 3.548999 2.527359 3.634972 3.696368 28 C 4.156251 4.682093 3.803579 4.789688 4.712247 29 C 4.521213 5.038489 4.344063 5.138024 5.153402 30 C 4.278128 4.361751 3.843316 4.427357 4.680954 31 C 3.628873 3.091630 2.556941 3.118299 3.634089 32 H 3.125424 4.440463 5.149237 6.560739 7.512451 33 H 1.080964 2.858892 3.495455 4.821547 5.815214 34 H 4.214384 2.624505 1.921544 2.517786 3.106540 35 H 4.912314 2.756878 2.171563 1.093883 2.160378 36 H 8.065670 5.686061 5.845263 4.953063 5.700515 37 H 8.463609 6.450714 6.754060 6.297723 7.059307 38 H 9.904791 8.243301 8.491566 8.262067 8.867554 39 H 8.432145 7.239379 6.898448 7.053114 7.174385 40 H 6.692736 5.108568 4.589665 4.584213 4.740993 41 H 3.752525 3.784667 2.716768 3.877912 3.845863 42 H 5.346540 6.082804 5.428270 6.192984 6.127207 43 H 4.971384 5.045135 4.692805 5.099407 5.394162 44 H 2.759305 1.091473 2.191802 2.837905 4.246125 45 H 3.315808 1.091662 2.183789 2.738424 4.175334 46 H 5.931438 4.199321 2.760641 2.162450 1.092021 47 H 6.775712 4.719232 3.508390 2.175933 1.093366 48 H 5.771085 4.235978 2.811632 2.171071 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613685 5.696830 0.000000 20 C 3.589507 2.535919 1.466912 4.230059 0.000000 21 C 4.716831 3.035192 2.501107 3.718733 1.401990 22 C 5.971345 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208452 4.266768 1.430084 2.799979 24 C 5.529578 4.940507 3.758799 2.454027 2.423171 25 C 4.145801 3.758315 2.480799 3.721035 1.401735 26 C 3.851060 6.218792 5.724701 10.231709 6.719551 27 C 4.874148 7.224941 6.535440 10.465384 7.335699 28 C 6.135546 8.525115 7.894905 11.801510 8.721250 29 C 6.577770 8.975232 8.533342 12.848346 9.512100 30 C 5.862271 8.192176 7.935026 12.667362 9.052100 31 C 4.509425 6.819356 6.573065 11.425792 7.716597 32 H 6.665936 7.782179 6.864773 8.550742 6.898056 33 H 5.689772 7.585142 7.137687 11.103382 7.959946 34 H 2.467153 4.186732 3.162300 7.043103 3.747515 35 H 2.120444 4.265973 4.329846 9.786930 5.693139 36 H 3.493606 1.080797 2.212836 6.609908 2.938615 37 H 4.823087 2.750186 2.726418 4.587036 2.160781 38 H 6.864260 5.083170 4.650566 2.668670 3.409652 39 H 6.173616 5.880661 4.631054 2.672180 3.408917 40 H 3.759031 4.020628 2.676386 4.598846 2.149727 41 H 4.895936 7.126896 6.261138 9.699890 6.873233 42 H 7.646580 10.047239 9.614124 13.865783 10.585782 43 H 6.504001 8.748093 8.633400 13.560294 9.826055 44 H 3.391647 5.112456 4.976443 9.814984 6.079738 45 H 2.538716 3.853208 3.471813 8.057068 4.408164 46 H 2.756636 4.808617 4.181859 8.534986 5.065028 47 H 2.706450 4.536222 4.425378 9.435369 5.600397 48 H 3.435117 5.728702 5.403589 10.204576 6.512132 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790307 2.412758 1.386606 0.000000 26 C 7.977716 9.013772 8.973983 7.876658 6.673369 27 C 8.649388 9.548721 9.308949 8.101333 7.027947 28 C 10.035794 10.934077 10.670806 9.443625 8.396116 29 C 10.790291 11.789629 11.654239 10.481791 9.351283 30 C 10.267169 11.368811 11.396598 10.316575 9.094499 31 C 8.909066 10.036480 10.125019 9.094806 7.838776 32 H 7.637301 8.050274 7.774249 7.037820 6.570275 33 H 8.969151 9.908993 9.949131 9.046385 8.012591 34 H 5.062122 5.946270 5.793349 4.686004 3.506298 35 H 6.794980 8.062285 8.387259 7.527018 6.153222 36 H 2.940861 4.260744 5.276835 5.282675 4.283714 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395988 3.875034 3.398652 2.147604 1.084772 41 H 8.203454 8.986664 8.614949 7.356422 6.386358 42 H 11.869494 12.856706 12.692658 11.500968 10.393477 43 H 10.994622 12.149102 12.260666 11.226604 9.971202 44 H 7.023125 8.176432 8.499229 7.738049 6.511348 45 H 5.323851 6.427788 6.746692 6.049103 4.863900 46 H 6.429789 7.408231 7.271842 6.102373 4.875167 47 H 6.816361 7.963508 8.094893 7.108463 5.797735 48 H 7.826370 8.919523 8.902300 7.776723 6.499655 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571806 5.487123 6.306114 7.116223 7.182359 33 H 2.989777 3.377396 3.751554 3.807774 3.456931 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757400 4.045368 5.007741 5.056976 4.096258 36 H 7.272943 8.300269 9.595788 10.015760 9.188124 37 H 8.272600 9.085467 10.457574 11.096810 10.448979 38 H 9.987990 10.565826 11.951531 12.777769 12.312743 39 H 8.109185 8.148864 9.437221 10.568894 10.545653 40 H 5.865056 6.108186 7.455286 8.457977 8.289957 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710926 3.937413 4.861367 4.910285 3.989766 45 H 3.451607 4.469097 5.685101 6.099216 5.399132 46 H 3.329086 3.690557 4.798812 5.504717 5.269192 47 H 4.014897 4.757387 5.694864 6.019748 5.451102 48 H 2.667904 3.212605 3.980627 4.301510 3.905581 31 32 33 34 35 31 C 0.000000 32 H 6.463288 0.000000 33 H 3.023087 4.157388 0.000000 34 H 4.431251 4.799189 4.799996 0.000000 35 H 2.815202 7.094626 4.787544 3.516008 0.000000 36 H 7.817538 8.578198 8.520052 5.223930 5.213513 37 H 9.068562 8.101685 9.159158 5.588502 6.807660 38 H 10.966547 8.792737 10.751073 6.967032 8.935985 39 H 9.400911 7.095885 9.311231 4.981612 8.066608 40 H 7.091148 6.243813 7.425387 2.739080 5.604193 41 H 3.370405 5.085714 3.914714 3.164294 4.529158 42 H 3.392303 7.889454 4.569933 6.930132 6.067629 43 H 2.136291 7.998917 4.033307 6.554386 4.565214 44 H 2.766996 5.160435 2.733251 3.624047 2.602076 45 H 4.082609 4.580854 3.813146 2.537044 3.036785 46 H 4.264392 7.233987 6.100526 2.668740 3.062568 47 H 4.444749 8.478931 6.765417 3.927182 2.525939 48 H 3.092316 7.761386 5.618396 3.761702 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330173 0.000000 38 H 4.730965 2.467679 0.000000 39 H 6.296682 4.959806 4.299663 0.000000 40 H 4.747258 4.296780 4.960289 2.483226 0.000000 41 H 8.202119 8.751313 10.024759 7.301920 5.424920 42 H 11.084182 12.181384 13.848954 11.546677 9.480972 43 H 9.694816 11.092264 13.061744 11.508278 9.207613 44 H 6.002024 7.021910 8.977977 8.264038 6.083236 45 H 4.754698 5.406570 7.239325 6.639386 4.575158 46 H 5.824357 6.875295 8.441212 6.322181 3.977046 47 H 5.435215 7.019126 8.906722 7.513762 5.112060 48 H 6.733166 8.117075 9.917776 8.033337 5.644241 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423489 5.905080 4.471725 0.000000 45 H 4.544799 7.154029 6.047050 1.775758 0.000000 46 H 3.528902 6.471443 6.104486 4.764007 4.385183 47 H 4.924786 6.946334 6.032736 4.946491 4.832025 48 H 3.566285 5.209163 4.607169 4.432585 4.734075 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343065 0.0740530 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705565418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161948462 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000015 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 -0.000001044 -0.000000860 2 9 -0.000000051 -0.000000517 -0.000000412 3 9 0.000001082 0.000001068 0.000000594 4 8 0.000000302 0.000000312 0.000000253 5 7 -0.000000855 0.000000198 0.000000379 6 7 -0.000000846 0.000000555 0.000000520 7 7 -0.000000896 0.000000861 0.000000919 8 7 0.000000097 -0.000000460 -0.000000330 9 7 -0.000000361 0.000000571 0.000000520 10 6 -0.000000949 0.000000806 0.000000940 11 6 -0.000000720 0.000000409 0.000000716 12 6 -0.000000428 -0.000000041 0.000000073 13 6 0.000000141 -0.000000045 -0.000000040 14 6 0.000000242 -0.000000406 -0.000000466 15 6 0.000001041 -0.000000345 -0.000000524 16 6 0.000000150 -0.000000613 -0.000000485 17 6 -0.000000259 -0.000000939 -0.000000761 18 6 -0.000000085 -0.000000543 -0.000000475 19 6 -0.000000320 0.000000389 0.000000387 20 6 -0.000000164 -0.000000334 -0.000000236 21 6 -0.000000531 -0.000000528 -0.000000275 22 6 -0.000000512 -0.000000289 -0.000000100 23 6 -0.000000250 0.000000120 0.000000139 24 6 0.000000051 0.000000340 0.000000269 25 6 0.000000174 0.000000089 0.000000064 26 6 0.000000327 0.000000158 0.000000014 27 6 0.000000611 0.000000494 0.000000256 28 6 0.000000749 0.000000694 0.000000381 29 6 0.000000693 0.000000438 0.000000184 30 6 0.000000396 0.000000004 -0.000000070 31 6 0.000000305 -0.000000113 -0.000000241 32 1 -0.000001086 0.000001087 0.000001176 33 1 -0.000000723 0.000000372 0.000000433 34 1 0.000000158 0.000000166 0.000000040 35 1 0.000000248 -0.000000777 -0.000000642 36 1 -0.000000446 -0.000001231 -0.000000868 37 1 -0.000000799 -0.000000805 -0.000000459 38 1 -0.000000833 -0.000000405 -0.000000092 39 1 0.000000304 0.000000631 0.000000440 40 1 0.000000377 0.000000224 0.000000089 41 1 0.000000679 0.000000746 0.000000413 42 1 0.000000839 0.000000551 0.000000236 43 1 0.000000351 -0.000000208 -0.000000238 44 1 -0.000000663 -0.000000362 -0.000000140 45 1 -0.000000663 -0.000000258 -0.000000037 46 1 0.000001082 -0.000000095 -0.000000385 47 1 0.000001121 -0.000000652 -0.000000807 48 1 0.000001114 -0.000000277 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000025 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 38 40 41 42 44 45 46 47 48 49 50 51 52 54 55 57 58 63 64 65 66 67 68 69 70 71 DE= -3.46D-11 DEPred=-1.69D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00287 0.00311 0.00357 0.00376 0.00466 Eigenvalues --- 0.00782 0.00911 0.01028 0.01527 0.01586 Eigenvalues --- 0.01809 0.01879 0.01977 0.02082 0.02122 Eigenvalues --- 0.02150 0.02157 0.02168 0.02178 0.02189 Eigenvalues --- 0.02210 0.02232 0.02248 0.02281 0.02308 Eigenvalues --- 0.02334 0.02357 0.02393 0.02417 0.02518 Eigenvalues --- 0.02564 0.03264 0.03531 0.04612 0.04648 Eigenvalues --- 0.04935 0.05188 0.05246 0.05526 0.05581 Eigenvalues --- 0.05709 0.05726 0.05868 0.07218 0.07292 Eigenvalues --- 0.07922 0.08208 0.08758 0.09124 0.12595 Eigenvalues --- 0.14364 0.14929 0.15125 0.15399 0.15595 Eigenvalues --- 0.15863 0.15906 0.15965 0.15981 0.16002 Eigenvalues --- 0.16011 0.16041 0.16147 0.17190 0.19127 Eigenvalues --- 0.19397 0.19839 0.20665 0.21775 0.22066 Eigenvalues --- 0.22365 0.22602 0.22648 0.23200 0.23357 Eigenvalues --- 0.23855 0.24116 0.24340 0.24968 0.25025 Eigenvalues --- 0.25593 0.25653 0.25981 0.26364 0.27601 Eigenvalues --- 0.28497 0.29241 0.29712 0.30483 0.32215 Eigenvalues --- 0.33171 0.33708 0.36585 0.36942 0.37314 Eigenvalues --- 0.38927 0.40537 0.41484 0.42295 0.42616 Eigenvalues --- 0.43594 0.43875 0.45328 0.46057 0.46282 Eigenvalues --- 0.46669 0.46982 0.47066 0.47606 0.48153 Eigenvalues --- 0.48354 0.48724 0.49041 0.49721 0.50114 Eigenvalues --- 0.50470 0.50948 0.51336 0.51498 0.52080 Eigenvalues --- 0.53008 0.53448 0.55172 0.56494 0.58746 Eigenvalues --- 0.59859 0.60915 0.62156 0.62570 0.63213 Eigenvalues --- 0.64826 0.64935 0.66485 0.67609 0.71802 Eigenvalues --- 0.74468 0.77736 1.38572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.08162337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86543480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 -0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 -0.00000 0.00000 0.00000 0.00000 3.14224 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18928 0.00000 0.00000 0.00001 0.00001 1.18929 D6 -0.92881 0.00000 0.00000 0.00001 0.00001 -0.92880 D7 -3.03233 0.00000 0.00000 0.00001 0.00001 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55583 0.00000 0.00000 0.00000 0.00000 2.55583 D16 0.50356 0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 0.00000 0.00000 0.00000 0.00000 1.42501 D18 -0.71510 0.00000 0.00000 -0.00000 -0.00000 -0.71510 D19 -2.76737 -0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13278 D28 0.01400 0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 0.00000 0.00000 0.00000 0.00000 0.88130 D31 3.00776 -0.00000 0.00000 0.00000 0.00000 3.00776 D32 -1.16145 0.00000 0.00000 0.00000 0.00000 -1.16145 D33 3.01113 0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14560 -0.00000 0.00000 0.00000 0.00000 -1.14560 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02054 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33918 -0.00000 0.00000 -0.00001 -0.00001 2.33917 D64 -0.80058 -0.00000 0.00000 -0.00001 -0.00001 -0.80060 D65 -1.81220 -0.00000 0.00000 -0.00002 -0.00002 -1.81222 D66 1.33122 -0.00000 0.00000 -0.00001 -0.00001 1.33120 D67 0.27661 -0.00000 0.00000 -0.00002 -0.00002 0.27660 D68 -2.86315 -0.00000 0.00000 -0.00001 -0.00001 -2.86316 D69 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84875 0.00000 0.00000 0.00002 0.00002 2.84877 D74 -0.29230 0.00000 0.00000 0.00002 0.00002 -0.29228 D75 -0.30748 0.00000 0.00000 0.00002 0.00002 -0.30746 D76 2.83465 0.00000 0.00000 0.00002 0.00002 2.83467 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-5.450216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998060 7.959853 6.679546 2 9 0 -2.064868 10.775467 2.823055 3 9 0 2.419948 9.554923 0.018260 4 8 0 1.044852 8.400298 4.454232 5 7 0 1.092564 11.115108 5.123306 6 7 0 2.056462 10.808937 6.015567 7 7 0 2.800401 12.353821 4.535353 8 7 0 -0.522653 7.364123 6.467370 9 7 0 3.819502 4.317054 11.938816 10 6 0 3.054244 11.580005 5.621924 11 6 0 1.557307 12.026491 4.245362 12 6 0 -0.153845 10.397627 5.125034 13 6 0 -0.095302 9.165685 4.178129 14 6 0 -1.388810 8.304638 4.352355 15 6 0 -1.360948 7.081316 3.429140 16 6 0 -1.512524 7.859436 5.780977 17 6 0 -2.201513 7.289049 8.044132 18 6 0 -0.883916 7.042016 7.755051 19 6 0 3.024895 4.784686 11.230615 20 6 0 0.118504 6.472685 8.662161 21 6 0 -0.083094 6.450253 10.049400 22 6 0 0.864722 5.895779 10.894657 23 6 0 2.044318 5.357280 10.361278 24 6 0 2.261038 5.385461 8.977209 25 6 0 1.304643 5.938970 8.139586 26 6 0 0.032411 9.655124 2.744641 27 6 0 1.175276 9.360379 2.002061 28 6 0 1.310884 9.852735 0.711456 29 6 0 0.338009 10.644869 0.116708 30 6 0 -0.807303 10.946606 0.847595 31 6 0 -0.939700 10.451108 2.135429 32 1 0 4.000607 11.588766 6.144560 33 1 0 0.960612 12.413021 3.431092 34 1 0 0.909676 8.007570 5.336195 35 1 0 -2.252718 8.928880 4.106257 36 1 0 -2.738890 7.090501 8.960607 37 1 0 -0.979775 6.890252 10.475555 38 1 0 0.707539 5.883440 11.968451 39 1 0 3.177441 4.971021 8.569308 40 1 0 1.464463 5.958269 7.066826 41 1 0 1.957814 8.757772 2.446322 42 1 0 0.481255 11.014245 -0.893017 43 1 0 -1.600144 11.560986 0.433746 44 1 0 -0.963095 11.069054 4.832438 45 1 0 -0.321216 10.070213 6.152902 46 1 0 -0.468332 6.485588 3.631268 47 1 0 -2.245128 6.457316 3.585021 48 1 0 -1.336915 7.394334 2.382026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865290 0.000000 3 F 8.733372 5.428644 0.000000 4 O 4.635855 4.239402 4.785592 0.000000 5 N 5.395435 3.921210 5.500693 2.796450 0.000000 6 N 5.840063 5.213311 6.137782 3.043462 1.348691 7 N 7.584633 5.393886 5.327543 4.326532 2.190161 8 N 2.554907 5.224627 7.419537 2.753807 4.299456 9 N 9.349280 12.626717 13.095559 8.966078 10.005043 10 C 7.131230 5.889503 5.992023 3.938489 2.076761 11 C 6.573748 4.087562 4.972041 3.668176 1.348107 12 C 4.055713 3.015606 5.780459 2.424082 1.438165 13 C 4.017104 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983423 5.903747 2.437671 3.827574 15 C 3.743941 3.809146 5.661096 2.928890 5.016114 16 C 1.739059 4.190181 7.179688 2.931375 4.221186 17 C 1.716554 6.279604 9.534501 4.965999 5.832743 18 C 2.543372 6.297451 8.779986 4.057152 5.236662 19 C 8.189621 11.510091 12.199919 7.931745 9.005962 20 C 3.981884 7.574709 9.461177 4.720221 5.918140 21 C 4.704449 8.651877 10.794812 6.031654 6.885452 22 C 6.078540 9.876467 11.580331 6.912607 7.784716 23 C 6.764179 10.152190 11.168676 6.719530 7.841860 24 C 6.290060 9.254146 9.882936 5.570068 7.003338 25 C 4.972819 7.937934 8.959629 4.439308 5.994607 26 C 5.247968 2.379053 3.625400 2.349964 2.985553 27 C 6.423167 3.629744 2.350005 2.636647 3.581632 28 C 7.600532 4.087296 1.341356 4.023520 4.594091 29 C 7.836421 3.621489 2.352051 4.934758 5.084929 30 C 6.908817 2.348020 3.611057 4.787692 4.681837 31 C 5.576038 1.357955 4.070969 3.677108 3.674018 32 H 7.901680 6.963033 6.645792 4.664764 3.118337 33 H 6.786327 3.493539 4.684635 4.141963 2.136721 34 H 4.132465 4.777556 5.740702 0.974868 3.120187 35 H 2.848923 2.256498 6.239989 3.357746 4.123700 36 H 2.454828 7.190467 10.613791 6.028241 6.752953 37 H 4.430261 8.650612 11.314310 6.529601 7.126750 38 H 6.783471 10.735755 12.618209 7.931699 8.624071 39 H 7.116258 9.705299 9.731720 5.765564 7.346526 40 H 4.906162 7.326060 7.970643 3.600725 5.523456 41 H 6.566395 4.516082 2.597019 2.234499 3.670413 42 H 8.875734 4.510981 2.592022 5.978581 6.048142 43 H 7.343864 2.557696 4.511990 5.757627 5.425999 44 H 4.149701 2.310350 6.075680 3.361124 2.076646 45 H 3.449125 3.824341 6.738942 2.745950 2.037314 46 H 4.226698 4.648139 5.551289 2.575482 5.108330 47 H 3.521450 4.388567 6.639268 3.918504 5.933088 48 H 4.641970 3.486615 4.936553 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326973 6.298608 0.000000 9 N 8.963131 10.974490 7.620738 0.000000 10 C 1.321011 1.357889 5.593087 9.656044 0.000000 11 C 2.205725 1.317773 5.567875 11.123946 2.082089 12 C 2.418198 3.591934 3.337668 9.959341 3.454960 13 C 3.272085 4.321679 2.944296 9.953048 4.222927 14 C 4.572491 5.829139 2.471454 10.029043 5.663970 15 C 5.680092 6.807337 3.164421 10.338896 6.673861 16 C 4.635973 6.352354 1.302427 8.882452 5.892647 17 C 5.885153 7.936157 2.304427 7.762341 7.204329 18 C 5.085402 7.221905 1.375641 6.859405 6.375945 19 C 8.026592 10.107854 6.475113 1.162596 8.811051 20 C 5.437207 7.668825 2.454150 5.392642 6.629203 21 C 6.312498 8.577376 3.722810 4.832254 7.467247 22 C 7.026015 9.267897 4.866386 3.509040 8.056435 23 C 6.971794 9.135899 5.077330 2.592676 7.886934 24 C 6.182820 8.281245 4.238316 3.513036 7.089392 25 C 5.365935 7.508535 2.857687 4.836246 6.420358 26 C 4.015846 4.260444 4.406302 11.285827 4.595149 27 C 4.356953 4.244914 5.177546 11.452779 4.643347 28 C 5.440938 4.805860 6.533421 12.766774 5.489578 29 C 6.146262 5.339319 7.199648 13.853673 6.209655 30 C 5.909994 5.347462 6.670613 13.724921 6.173083 31 C 4.915333 4.834079 5.335646 12.505319 5.420484 32 H 2.098683 2.148337 6.197716 9.299676 1.081124 33 H 3.233184 2.146560 6.075395 12.087153 3.142762 34 H 3.102309 4.806879 1.935238 8.104417 4.176494 35 H 5.074358 6.119507 3.319103 10.931137 6.122872 36 H 6.745029 8.830014 3.347059 7.718435 8.053747 37 H 6.668307 8.912144 4.061904 5.638753 7.862876 38 H 7.843274 10.074565 5.828181 3.484071 8.845127 39 H 6.469888 8.421442 4.882190 3.491919 7.237466 40 H 4.998458 7.006866 2.506871 5.654740 6.018227 41 H 4.117829 4.243297 4.925830 10.643932 4.387665 42 H 7.088862 6.053108 8.276867 14.854366 7.027433 43 H 6.715137 6.067666 7.428275 14.636042 6.969999 44 H 3.253487 3.987830 4.073513 10.907031 4.125938 45 H 2.493577 4.192353 2.731737 9.149928 3.735658 46 H 5.545341 6.777769 2.969554 9.597052 6.505715 47 H 6.583907 7.818521 3.478097 10.542596 7.646846 48 H 6.031347 6.808137 4.165810 11.286741 6.877431 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550968 1.532847 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481850 17 C 7.141620 4.730468 4.785798 3.914220 4.695514 18 C 6.566771 4.325519 4.233941 3.664351 4.352311 19 C 10.168152 8.881869 8.869404 8.898387 9.239758 20 C 7.240376 5.290616 5.234932 4.919601 5.472086 21 C 8.214147 6.311588 6.468813 6.131880 6.771927 22 C 9.070746 7.388685 7.531645 7.326849 7.879914 23 C 9.062008 7.593107 7.570552 7.521997 7.913449 24 C 8.184674 6.767031 6.547793 6.575123 6.839281 25 C 7.230956 5.576228 5.297610 5.214804 5.531602 26 C 3.193877 2.500455 1.520115 2.535434 3.005741 27 C 3.505211 3.549001 2.527360 3.634970 3.696365 28 C 4.156252 4.682095 3.803579 4.789687 4.712245 29 C 4.521211 5.038490 4.344063 5.138024 5.153403 30 C 4.278124 4.361751 3.843316 4.427357 4.680958 31 C 3.628870 3.091629 2.556941 3.118300 3.634093 32 H 3.125424 4.440463 5.149236 6.560739 7.512448 33 H 1.080964 2.858892 3.495455 4.821547 5.815214 34 H 4.214389 2.624508 1.921544 2.517782 3.106532 35 H 4.912315 2.756882 2.171564 1.093883 2.160377 36 H 8.065658 5.686049 5.845258 4.953062 5.700520 37 H 8.463631 6.450730 6.754070 6.297727 7.059303 38 H 9.904812 8.243314 8.491573 8.262070 8.867546 39 H 8.432141 7.239374 6.898442 7.053108 7.174374 40 H 6.692727 5.108559 4.589657 4.584208 4.740985 41 H 3.752529 3.784670 2.716769 3.877910 3.845857 42 H 5.346538 6.082805 5.428270 6.192984 6.127209 43 H 4.971379 5.045134 4.692805 5.099408 5.394168 44 H 2.759305 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931436 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719233 3.508389 2.175933 1.093366 48 H 5.771085 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716832 3.035190 2.501107 3.718733 1.401990 22 C 5.971346 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940510 3.758800 2.454027 2.423172 25 C 4.145800 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218788 5.724701 10.231709 6.719552 27 C 4.874147 7.224938 6.535440 10.465384 7.335699 28 C 6.135545 8.525113 7.894905 11.801510 8.721251 29 C 6.577769 8.975229 8.533342 12.848347 9.512101 30 C 5.862270 8.192172 7.935026 12.667363 9.052101 31 C 4.509425 6.819352 6.573065 11.425793 7.716598 32 H 6.665936 7.782173 6.864778 8.550758 6.898067 33 H 5.689770 7.585133 7.137688 11.103391 7.959951 34 H 2.467150 4.186728 3.162298 7.043103 3.747516 35 H 2.120444 4.265973 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609911 2.938616 37 H 4.823091 2.750182 2.726419 4.587036 2.160781 38 H 6.864261 5.083169 4.650566 2.668670 3.409652 39 H 6.173614 5.880664 4.631054 2.672180 3.408917 40 H 3.759029 4.020632 2.676386 4.598846 2.149727 41 H 4.895935 7.126894 6.261138 9.699890 6.873234 42 H 7.646579 10.047236 9.614124 13.865784 10.585783 43 H 6.504001 8.748089 8.633400 13.560295 9.826056 44 H 3.391643 5.112445 4.976442 9.814988 6.079741 45 H 2.538715 3.853198 3.471813 8.057072 4.408168 46 H 2.756636 4.808621 4.181855 8.534973 5.065020 47 H 2.706450 4.536227 4.425373 9.435355 5.600388 48 H 3.435117 5.728705 5.403586 10.204566 6.512126 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977722 9.013777 8.973984 7.876655 6.673365 27 C 8.649393 9.548726 9.308950 8.101329 7.027943 28 C 10.035799 10.934082 10.670806 9.443622 8.396112 29 C 10.790297 11.789634 11.654239 10.481788 9.351279 30 C 10.267175 11.368816 11.396599 10.316572 9.094496 31 C 8.909072 10.036486 10.125021 9.094803 7.838773 32 H 7.637323 8.050298 7.774264 7.037825 6.570277 33 H 8.969165 9.909008 9.949139 9.046386 8.012590 34 H 5.062127 5.946274 5.793350 4.686001 3.506294 35 H 6.794984 8.062289 8.387260 7.527016 6.153220 36 H 2.940857 4.260743 5.276838 5.282680 4.283719 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203459 8.986669 8.614949 7.356419 6.386354 42 H 11.869499 12.856710 12.692659 11.500965 10.393474 43 H 10.994628 12.149107 12.260668 11.226602 9.971199 44 H 7.023134 8.176441 8.499233 7.738047 6.511345 45 H 5.323862 6.427798 6.746697 6.049102 4.863897 46 H 6.429781 7.408220 7.271831 6.102362 4.875158 47 H 6.816351 7.963496 8.094880 7.108452 5.797725 48 H 7.826365 8.919516 8.902292 7.776713 6.499647 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571804 5.487121 6.306111 7.116219 7.182354 33 H 2.989776 3.377400 3.751556 3.807773 3.456928 34 H 3.193773 3.607920 4.995379 5.875815 5.633248 35 H 2.757399 4.045365 5.007738 5.056974 4.096257 36 H 7.272938 8.300265 9.595785 10.015756 9.188119 37 H 8.272610 9.085476 10.457583 11.096820 10.448989 38 H 9.987997 10.565833 11.951538 12.777777 12.312751 39 H 8.109179 8.148857 9.437214 10.568887 10.545646 40 H 5.865048 6.108177 7.455278 8.457970 8.289949 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861369 4.910287 3.989767 45 H 3.451607 4.469098 5.685102 6.099216 5.399132 46 H 3.329086 3.690554 4.798811 5.504719 5.269195 47 H 4.014898 4.757384 5.694863 6.019750 5.451107 48 H 2.667905 3.212602 3.980626 4.301513 3.905587 31 32 33 34 35 31 C 0.000000 32 H 6.463284 0.000000 33 H 3.023083 4.157388 0.000000 34 H 4.431250 4.799195 4.800001 0.000000 35 H 2.815202 7.094628 4.787544 3.516006 0.000000 36 H 7.817533 8.578189 8.520039 5.223927 5.213512 37 H 9.068573 8.101712 9.159177 5.588510 6.807668 38 H 10.966555 8.792767 10.751092 6.967037 8.935990 39 H 9.400905 7.095882 9.311227 4.981606 8.066604 40 H 7.091141 6.243804 7.425378 2.739070 5.604188 41 H 3.370405 5.085714 3.914719 3.164295 4.529155 42 H 3.392303 7.889449 4.569932 6.930132 6.067627 43 H 2.136291 7.998911 4.033301 6.554386 4.565214 44 H 2.766996 5.160436 2.733252 3.624049 2.602079 45 H 4.082609 4.580855 3.813146 2.537046 3.036790 46 H 4.264396 7.233981 6.100525 2.668729 3.062568 47 H 4.444754 8.478928 6.765418 3.927173 2.525940 48 H 3.092323 7.761383 5.618397 3.761695 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330162 0.000000 38 H 4.730962 2.467678 0.000000 39 H 6.296688 4.959805 4.299663 0.000000 40 H 4.747265 4.296781 4.960289 2.483225 0.000000 41 H 8.202117 8.751322 10.024765 7.301912 5.424911 42 H 11.084178 12.181394 13.848962 11.546669 9.480965 43 H 9.694810 11.092274 13.061752 11.508272 9.207606 44 H 6.002009 7.021925 8.977989 8.264033 6.083227 45 H 4.754685 5.406587 7.239338 6.639381 4.575149 46 H 5.824363 6.875289 8.441201 6.322169 3.977036 47 H 5.435223 7.019118 8.906710 7.513750 5.112052 48 H 6.733170 8.117073 9.917769 8.033326 5.644232 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905082 4.471725 0.000000 45 H 4.544801 7.154029 6.047049 1.775758 0.000000 46 H 3.528895 6.471445 6.104491 4.764007 4.385181 47 H 4.924780 6.946337 6.032743 4.946493 4.832026 48 H 3.566278 5.209166 4.607177 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740529 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2706999475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2163382418 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000025 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(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 -0.000001131 -0.000000885 2 9 -0.000000106 -0.000000536 -0.000000394 3 9 0.000001044 0.000001079 0.000000609 4 8 0.000000234 0.000000254 0.000000391 5 7 -0.000000588 0.000000326 0.000000440 6 7 -0.000000836 0.000000447 0.000000658 7 7 -0.000001039 0.000000842 0.000000903 8 7 0.000000112 -0.000000324 -0.000000313 9 7 -0.000000403 0.000000567 0.000000463 10 6 -0.000001026 0.000000765 0.000000959 11 6 -0.000000771 0.000000490 0.000000513 12 6 -0.000000477 -0.000000157 0.000000077 13 6 0.000000096 -0.000000075 -0.000000056 14 6 0.000000374 -0.000000432 -0.000000458 15 6 0.000001044 -0.000000352 -0.000000554 16 6 0.000000133 -0.000000663 -0.000000467 17 6 -0.000000328 -0.000000957 -0.000000691 18 6 -0.000000097 -0.000000491 -0.000000562 19 6 -0.000000130 0.000000311 0.000000588 20 6 -0.000000146 -0.000000334 -0.000000215 21 6 -0.000000572 -0.000000446 -0.000000255 22 6 -0.000000585 -0.000000257 -0.000000043 23 6 -0.000000284 0.000000139 0.000000072 24 6 0.000000069 0.000000331 0.000000173 25 6 0.000000133 0.000000070 0.000000012 26 6 0.000000372 0.000000112 0.000000007 27 6 0.000000653 0.000000517 0.000000239 28 6 0.000000767 0.000000678 0.000000401 29 6 0.000000730 0.000000409 0.000000179 30 6 0.000000432 0.000000018 -0.000000106 31 6 0.000000283 -0.000000100 -0.000000205 32 1 -0.000001110 0.000001073 0.000001181 33 1 -0.000000706 0.000000385 0.000000455 34 1 0.000000256 0.000000261 -0.000000099 35 1 0.000000200 -0.000000670 -0.000000625 36 1 -0.000000448 -0.000001250 -0.000000872 37 1 -0.000000776 -0.000000803 -0.000000467 38 1 -0.000000835 -0.000000404 -0.000000079 39 1 0.000000312 0.000000603 0.000000436 40 1 0.000000370 0.000000212 0.000000088 41 1 0.000000674 0.000000761 0.000000423 42 1 0.000000828 0.000000542 0.000000240 43 1 0.000000320 -0.000000195 -0.000000242 44 1 -0.000000603 -0.000000350 -0.000000129 45 1 -0.000000657 -0.000000248 -0.000000093 46 1 0.000001063 -0.000000094 -0.000000373 47 1 0.000001065 -0.000000663 -0.000000795 48 1 0.000001119 -0.000000260 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001250 RMS 0.000000557 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 0.000000032 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 38 39 40 41 42 44 45 46 47 48 49 51 52 54 55 57 58 63 64 65 66 67 68 69 70 72 DE= 3.00D-11 DEPred=-5.45D-12 R=-5.51D+00 Trust test=-5.51D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00030 0.00189 0.00327 0.00371 0.00459 Eigenvalues --- 0.00631 0.00784 0.00904 0.01014 0.01506 Eigenvalues --- 0.01711 0.01746 0.01853 0.02002 0.02068 Eigenvalues --- 0.02089 0.02144 0.02158 0.02169 0.02188 Eigenvalues --- 0.02201 0.02211 0.02228 0.02244 0.02266 Eigenvalues --- 0.02298 0.02337 0.02369 0.02397 0.02467 Eigenvalues --- 0.02523 0.02694 0.03460 0.03625 0.04512 Eigenvalues --- 0.04787 0.04860 0.05209 0.05320 0.05508 Eigenvalues --- 0.05601 0.05701 0.05740 0.06560 0.07272 Eigenvalues --- 0.07624 0.07986 0.08413 0.09172 0.12069 Eigenvalues --- 0.13108 0.13669 0.14939 0.15039 0.15499 Eigenvalues --- 0.15803 0.15915 0.15948 0.15966 0.16003 Eigenvalues --- 0.16013 0.16043 0.16123 0.16661 0.17049 Eigenvalues --- 0.19106 0.19333 0.20477 0.21165 0.21959 Eigenvalues --- 0.22126 0.22500 0.22613 0.22881 0.23199 Eigenvalues --- 0.23492 0.23869 0.24100 0.24118 0.24718 Eigenvalues --- 0.25025 0.25438 0.25642 0.26073 0.27276 Eigenvalues --- 0.27595 0.29300 0.29560 0.30237 0.32184 Eigenvalues --- 0.32718 0.33368 0.35319 0.36530 0.36831 Eigenvalues --- 0.37573 0.38908 0.41040 0.42063 0.42533 Eigenvalues --- 0.43396 0.43883 0.44351 0.45544 0.46154 Eigenvalues --- 0.46570 0.46742 0.47051 0.47714 0.47814 Eigenvalues --- 0.48249 0.48487 0.48965 0.49267 0.49860 Eigenvalues --- 0.50194 0.50964 0.51054 0.51548 0.51657 Eigenvalues --- 0.52462 0.53446 0.55216 0.56774 0.58219 Eigenvalues --- 0.59803 0.60931 0.61661 0.62420 0.63082 Eigenvalues --- 0.64731 0.64969 0.66441 0.67607 0.71887 Eigenvalues --- 0.73398 0.77656 1.38577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.25446344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65741 0.34259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 0.00000 -0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 -0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 -0.00000 0.00000 -0.00000 2.04303 R17 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 -0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 -0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 -0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 -0.00000 0.00000 2.06578 R29 2.59151 0.00000 -0.00000 0.00000 -0.00000 2.59151 R30 2.04241 0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 -0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 -0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 -0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 -0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 -0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 -0.00000 0.00000 1.94110 A16 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 -0.00000 0.00000 0.00000 1.85838 A18 1.93056 -0.00000 -0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 -0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 -0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 -0.00000 0.00000 -0.00000 1.89021 A30 1.91551 0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 -0.00000 0.00000 -0.00000 1.89462 A33 1.91638 0.00000 -0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 -0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 -0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 -0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 -0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 -0.00000 0.00000 2.05352 A83 2.14433 -0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 0.00000 3.14468 A85 3.14224 -0.00000 -0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 -0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 -0.00000 0.00000 -0.00000 1.18929 D6 -0.92880 0.00000 -0.00000 0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 -0.00000 0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 0.00000 -0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 -0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 -0.00000 0.00000 -0.00000 -3.03822 D13 0.10633 0.00000 -0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 0.00000 -0.00000 0.00000 0.00000 -1.58724 D15 2.55583 0.00000 -0.00000 0.00000 0.00000 2.55584 D16 0.50357 0.00000 -0.00000 0.00000 0.00000 0.50357 D17 1.42501 0.00000 -0.00000 0.00000 0.00000 1.42501 D18 -0.71510 0.00000 0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 -0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 -0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 -0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 -0.00000 -0.00000 0.00000 0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 -0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D30 0.88130 -0.00000 -0.00000 0.00000 0.00000 0.88130 D31 3.00776 0.00000 -0.00000 0.00000 0.00000 3.00776 D32 -1.16145 0.00000 -0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 -0.00000 0.00000 0.00000 3.01113 D34 -1.14560 0.00000 -0.00000 0.00000 0.00000 -1.14560 D35 0.96838 0.00000 -0.00000 0.00000 0.00000 0.96838 D36 -1.17290 -0.00000 -0.00000 0.00000 0.00000 -1.17290 D37 0.95356 0.00000 -0.00000 0.00000 0.00000 0.95356 D38 3.06754 -0.00000 -0.00000 0.00000 0.00000 3.06754 D39 -1.02053 -0.00000 -0.00000 0.00000 -0.00000 -1.02053 D40 1.09888 0.00000 -0.00000 0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 -0.00000 0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 -0.00000 0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 -0.00000 0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 -0.00000 0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 -0.00000 0.00000 -0.00000 1.04568 D46 -3.11809 0.00000 -0.00000 0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 -0.00000 0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 -0.00000 0.00000 -0.00000 -0.04909 D49 3.13922 0.00000 -0.00000 0.00000 -0.00000 3.13922 D50 2.02708 -0.00000 -0.00000 0.00000 -0.00000 2.02708 D51 -1.06780 -0.00000 -0.00000 0.00000 -0.00000 -1.06780 D52 -2.15168 -0.00000 -0.00000 0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 -0.00000 0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33917 -0.00000 0.00000 -0.00001 -0.00000 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00001 -0.00000 -0.80060 D65 -1.81222 -0.00000 0.00001 -0.00001 -0.00000 -1.81222 D66 1.33120 0.00000 0.00000 -0.00001 -0.00000 1.33120 D67 0.27660 -0.00000 0.00001 -0.00001 -0.00000 0.27660 D68 -2.86316 0.00000 0.00000 -0.00001 -0.00000 -2.86316 D69 -0.01428 0.00000 -0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 -0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84877 -0.00000 -0.00001 -0.00000 -0.00001 2.84876 D74 -0.29228 -0.00000 -0.00001 -0.00000 -0.00001 -0.29229 D75 -0.30746 -0.00000 -0.00001 -0.00000 -0.00001 -0.30747 D76 2.83467 -0.00000 -0.00001 -0.00000 -0.00001 2.83466 D77 3.12862 -0.00000 -0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 -0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 -0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 -0.00000 0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 0.00000 0.00699 D86 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 -0.00000 0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 -0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 -0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 -0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 -0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 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 0.000008 0.000004 NO Predicted change in Energy=-2.390508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998058 7.959854 6.679546 2 9 0 -2.064868 10.775464 2.823052 3 9 0 2.419953 9.554925 0.018264 4 8 0 1.044854 8.400299 4.454234 5 7 0 1.092560 11.115111 5.123306 6 7 0 2.056460 10.808940 6.015565 7 7 0 2.800393 12.353830 4.535353 8 7 0 -0.522651 7.364122 6.467370 9 7 0 3.819499 4.317043 11.938813 10 6 0 3.054239 11.580012 5.621922 11 6 0 1.557299 12.026498 4.245363 12 6 0 -0.153847 10.397627 5.125034 13 6 0 -0.095301 9.165686 4.178130 14 6 0 -1.388808 8.304637 4.352355 15 6 0 -1.360945 7.081316 3.429140 16 6 0 -1.512523 7.859435 5.780977 17 6 0 -2.201511 7.289052 8.044133 18 6 0 -0.883914 7.042018 7.755052 19 6 0 3.024892 4.784678 11.230614 20 6 0 0.118505 6.472685 8.662162 21 6 0 -0.083087 6.450264 10.049401 22 6 0 0.864728 5.895787 10.894658 23 6 0 2.044317 5.357275 10.361277 24 6 0 2.261031 5.385446 8.977207 25 6 0 1.304637 5.938957 8.139584 26 6 0 0.032413 9.655125 2.744642 27 6 0 1.175279 9.360381 2.002063 28 6 0 1.310888 9.852736 0.711458 29 6 0 0.338012 10.644867 0.116708 30 6 0 -0.807301 10.946604 0.847594 31 6 0 -0.939699 10.451106 2.135427 32 1 0 4.000603 11.588774 6.144556 33 1 0 0.960602 12.413027 3.431095 34 1 0 0.909679 8.007571 5.336197 35 1 0 -2.252717 8.928878 4.106257 36 1 0 -2.738887 7.090503 8.960608 37 1 0 -0.979762 6.890274 10.475557 38 1 0 0.707549 5.883456 11.968453 39 1 0 3.177429 4.970995 8.569305 40 1 0 1.464452 5.958248 7.066823 41 1 0 1.957818 8.757775 2.446326 42 1 0 0.481258 11.014243 -0.893017 43 1 0 -1.600143 11.560982 0.433743 44 1 0 -0.963098 11.069053 4.832438 45 1 0 -0.321219 10.070214 6.152902 46 1 0 -0.468329 6.485588 3.631268 47 1 0 -2.245125 6.457314 3.585020 48 1 0 -1.336913 7.394333 2.382025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865290 0.000000 3 F 8.733372 5.428644 0.000000 4 O 4.635854 4.239402 4.785592 0.000000 5 N 5.395432 3.921209 5.500692 2.796451 0.000000 6 N 5.840061 5.213310 6.137776 3.043461 1.348691 7 N 7.584631 5.393883 5.327541 4.326535 2.190161 8 N 2.554908 5.224628 7.419536 2.753807 4.299458 9 N 9.349280 12.626721 13.095558 8.966079 10.005052 10 C 7.131228 5.889501 5.992018 3.938489 2.076760 11 C 6.573744 4.087560 4.972043 3.668180 1.348107 12 C 4.055710 3.015607 5.780458 2.424082 1.438165 13 C 4.017102 2.882155 4.876730 1.400715 2.470756 14 C 2.850329 2.983423 5.903747 2.437671 3.827574 15 C 3.743943 3.809145 5.661097 2.928892 5.016114 16 C 1.739058 4.190182 7.179688 2.931375 4.221187 17 C 1.716554 6.279604 9.534500 4.965997 5.832741 18 C 2.543372 6.297451 8.779985 4.057151 5.236662 19 C 8.189621 11.510094 12.199918 7.931746 9.005970 20 C 3.981884 7.574710 9.461175 4.720220 5.918142 21 C 4.704449 8.651875 10.794807 6.031649 6.885446 22 C 6.078540 9.876466 11.580327 6.912603 7.784713 23 C 6.764178 10.152193 11.168675 6.719530 7.841866 24 C 6.290059 9.254151 9.882939 5.570073 7.003352 25 C 4.972818 7.937939 8.959632 4.439313 5.994621 26 C 5.247968 2.379054 3.625400 2.349964 2.985552 27 C 6.423166 3.629744 2.350004 2.636647 3.581631 28 C 7.600532 4.087296 1.341356 4.023520 4.594090 29 C 7.836421 3.621489 2.352051 4.934758 5.084928 30 C 6.908817 2.348020 3.611057 4.787692 4.681836 31 C 5.576037 1.357955 4.070969 3.677108 3.674017 32 H 7.901679 6.963031 6.645785 4.664763 3.118336 33 H 6.786322 3.493536 4.684642 4.141968 2.136721 34 H 4.132465 4.777558 5.740701 0.974868 3.120188 35 H 2.848922 2.256498 6.239990 3.357746 4.123699 36 H 2.454829 7.190468 10.613790 6.028240 6.752951 37 H 4.430261 8.650606 11.314301 6.529592 7.126736 38 H 6.783471 10.735753 12.618202 7.931693 8.624064 39 H 7.116257 9.705306 9.731726 5.765572 7.346547 40 H 4.906160 7.326068 7.970650 3.600736 5.523478 41 H 6.566394 4.516082 2.597018 2.234499 3.670412 42 H 8.875734 4.510981 2.592022 5.978581 6.048141 43 H 7.343864 2.557696 4.511990 5.757627 5.425998 44 H 4.149697 2.310351 6.075680 3.361124 2.076645 45 H 3.449121 3.824342 6.738941 2.745950 2.037314 46 H 4.226700 4.648138 5.551289 2.575484 5.108331 47 H 3.521452 4.388566 6.639269 3.918505 5.933089 48 H 4.641972 3.486613 4.936554 3.313431 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326975 6.298611 0.000000 9 N 8.963142 10.974504 7.620738 0.000000 10 C 1.321011 1.357889 5.593090 9.656058 0.000000 11 C 2.205725 1.317772 5.567877 11.123957 2.082089 12 C 2.418198 3.591934 3.337669 9.959346 3.454960 13 C 3.272083 4.321680 2.944296 9.953050 4.222927 14 C 4.572491 5.829139 2.471453 10.029043 5.663969 15 C 5.680092 6.807338 3.164421 10.338895 6.673861 16 C 4.635974 6.352355 1.302427 8.882452 5.892649 17 C 5.885153 7.936155 2.304428 7.762341 7.204329 18 C 5.085403 7.221906 1.375641 6.859405 6.375946 19 C 8.026602 10.107867 6.475113 1.162596 8.811064 20 C 5.437211 7.668829 2.454150 5.392643 6.629207 21 C 6.312493 8.577370 3.722808 4.832255 7.467242 22 C 7.026012 9.267895 4.866385 3.509041 8.056433 23 C 6.971802 9.135909 5.077330 2.592677 7.886944 24 C 6.182837 8.281265 4.238317 3.513036 7.089412 25 C 5.365951 7.508553 2.857688 4.836246 6.420376 26 C 4.015843 4.260443 4.406302 11.285829 4.595146 27 C 4.356948 4.244913 5.177546 11.452779 4.643342 28 C 5.440933 4.805858 6.533420 12.766774 5.489573 29 C 6.146258 5.339316 7.199648 13.853674 6.209651 30 C 5.909992 5.347458 6.670613 13.724923 6.173079 31 C 4.915331 4.834076 5.335647 12.505322 5.420481 32 H 2.098683 2.148337 6.197719 9.299693 1.081124 33 H 3.233185 2.146561 6.075397 12.087163 3.142762 34 H 3.102308 4.806882 1.935238 8.104418 4.176495 35 H 5.074358 6.119505 3.319103 10.931138 6.122870 36 H 6.745029 8.830013 3.347059 7.718434 8.053747 37 H 6.668293 8.912129 4.061902 5.638754 7.862861 38 H 7.843267 10.074557 5.828180 3.484072 8.845120 39 H 6.469913 8.421472 4.882191 3.491918 7.237496 40 H 4.998484 7.006893 2.506872 5.654740 6.018255 41 H 4.117824 4.243298 4.925829 10.643931 4.387661 42 H 7.088858 6.053105 8.276866 14.854366 7.027429 43 H 6.715135 6.067663 7.428275 14.636045 6.969995 44 H 3.253487 3.987828 4.073513 10.907036 4.125937 45 H 2.493579 4.192354 2.731738 9.149933 3.735659 46 H 5.545342 6.777772 2.969554 9.597050 6.505717 47 H 6.583907 7.818522 3.478097 10.542593 7.646846 48 H 6.031346 6.808137 4.165810 11.286739 6.877431 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550969 1.532847 0.000000 16 C 5.398734 2.952741 2.506776 1.501489 2.481851 17 C 7.141618 4.730466 4.785797 3.914220 4.695515 18 C 6.566771 4.325518 4.233940 3.664351 4.352312 19 C 10.168162 8.881874 8.869406 8.898387 9.239757 20 C 7.240379 5.290616 5.234931 4.919601 5.472086 21 C 8.214141 6.311582 6.468809 6.131879 6.771928 22 C 9.070744 7.388681 7.531642 7.326848 7.879915 23 C 9.062016 7.593110 7.570553 7.521997 7.913448 24 C 8.184691 6.767040 6.547798 6.575124 6.839279 25 C 7.230972 5.576237 5.297615 5.214805 5.531600 26 C 3.193878 2.500455 1.520115 2.535435 3.005741 27 C 3.505212 3.549001 2.527360 3.634971 3.696366 28 C 4.156254 4.682095 3.803579 4.789687 4.712245 29 C 4.521212 5.038490 4.344063 5.138024 5.153403 30 C 4.278123 4.361751 3.843317 4.427357 4.680957 31 C 3.628868 3.091630 2.556941 3.118301 3.634093 32 H 3.125424 4.440463 5.149235 6.560739 7.512448 33 H 1.080964 2.858892 3.495457 4.821547 5.815216 34 H 4.214392 2.624508 1.921544 2.517784 3.106534 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065656 5.686047 5.845257 4.953063 5.700522 37 H 8.463616 6.450717 6.754062 6.297725 7.059305 38 H 9.904804 8.243307 8.491568 8.262068 8.867548 39 H 8.432166 7.239388 6.898450 7.053110 7.174371 40 H 6.692751 5.108574 4.589666 4.584209 4.740980 41 H 3.752532 3.784669 2.716769 3.877910 3.845859 42 H 5.346539 6.082805 5.428270 6.192983 6.127207 43 H 4.971377 5.045134 4.692806 5.099408 5.394166 44 H 2.759304 1.091473 2.191803 2.837905 4.246125 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931439 4.199321 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508390 2.175933 1.093366 48 H 5.771087 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589506 2.535920 1.466912 4.230059 0.000000 21 C 4.716832 3.035191 2.501107 3.718733 1.401990 22 C 5.971346 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940509 3.758800 2.454027 2.423172 25 C 4.145800 3.758316 2.480799 3.721035 1.401735 26 C 3.851059 6.218788 5.724700 10.231711 6.719552 27 C 4.874147 7.224938 6.535439 10.465384 7.335698 28 C 6.135545 8.525112 7.894904 11.801510 8.721250 29 C 6.577769 8.975229 8.533342 12.848347 9.512101 30 C 5.862270 8.192172 7.935026 12.667365 9.052101 31 C 4.509425 6.819352 6.573064 11.425796 7.716598 32 H 6.665937 7.782174 6.864780 8.550773 6.898072 33 H 5.689770 7.585130 7.137688 11.103400 7.959953 34 H 2.467151 4.186728 3.162298 7.043104 3.747515 35 H 2.120444 4.265972 4.329846 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609910 2.938615 37 H 4.823089 2.750185 2.726419 4.587036 2.160781 38 H 6.864261 5.083170 4.650566 2.668670 3.409652 39 H 6.173615 5.880663 4.631054 2.672180 3.408917 40 H 3.759029 4.020630 2.676386 4.598847 2.149727 41 H 4.895935 7.126893 6.261137 9.699889 6.873232 42 H 7.646579 10.047236 9.614123 13.865784 10.585782 43 H 6.504001 8.748089 8.633399 13.560297 9.826057 44 H 3.391643 5.112442 4.976440 9.814993 6.079741 45 H 2.538715 3.853195 3.471812 8.057077 4.408169 46 H 2.756637 4.808623 4.181856 8.534972 5.065021 47 H 2.706450 4.536229 4.425374 9.435353 5.600388 48 H 3.435117 5.728706 5.403587 10.204566 6.512126 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790307 2.412758 1.386606 0.000000 26 C 7.977718 9.013774 8.973985 7.876659 6.673369 27 C 8.649388 9.548722 9.308950 8.101333 7.027947 28 C 10.035794 10.934077 10.670805 9.443625 8.396115 29 C 10.790292 11.789630 11.654240 10.481791 9.351283 30 C 10.267172 11.368813 11.396600 10.316576 9.094500 31 C 8.909069 10.036483 10.125022 9.094808 7.838777 32 H 7.637318 8.050297 7.774276 7.037848 6.570297 33 H 8.969159 9.909005 9.949146 9.046401 8.012603 34 H 5.062122 5.946271 5.793350 4.686005 3.506299 35 H 6.794983 8.062288 8.387260 7.527017 6.153221 36 H 2.940859 4.260743 5.276836 5.282677 4.283717 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395988 3.875034 3.398652 2.147604 1.084772 41 H 8.203454 8.986664 8.614948 7.356422 6.386358 42 H 11.869495 12.856707 12.692658 11.500968 10.393477 43 H 10.994625 12.149105 12.260669 11.226606 9.971203 44 H 7.023129 8.176438 8.499236 7.738056 6.511353 45 H 5.323856 6.427795 6.746701 6.049112 4.863907 46 H 6.429782 7.408221 7.271830 6.102359 4.875155 47 H 6.816354 7.963498 8.094878 7.108447 5.797720 48 H 7.826366 8.919516 8.902291 7.776712 6.499645 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571800 5.487116 6.306104 7.116213 7.182349 33 H 2.989779 3.377406 3.751562 3.807777 3.456929 34 H 3.193773 3.607920 4.995379 5.875814 5.633249 35 H 2.757399 4.045366 5.007739 5.056975 4.096258 36 H 7.272938 8.300265 9.595785 10.015756 9.188119 37 H 8.272602 9.085468 10.457575 11.096812 10.448982 38 H 9.987992 10.565827 11.951532 12.777771 12.312747 39 H 8.109187 8.148864 9.437220 10.568894 10.545654 40 H 5.865057 6.108185 7.455285 8.457976 8.289956 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861370 4.910288 3.989768 45 H 3.451607 4.469097 5.685102 6.099217 5.399133 46 H 3.329086 3.690555 4.798811 5.504718 5.269194 47 H 4.014898 4.757385 5.694863 6.019749 5.451106 48 H 2.667906 3.212604 3.980626 4.301512 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463280 0.000000 33 H 3.023083 4.157388 0.000000 34 H 4.431251 4.799195 4.800005 0.000000 35 H 2.815202 7.094627 4.787542 3.516007 0.000000 36 H 7.817533 8.578189 8.520035 5.223926 5.213512 37 H 9.068566 8.101698 9.159162 5.588502 6.807665 38 H 10.966551 8.792760 10.751084 6.967032 8.935989 39 H 9.400912 7.095916 9.311250 4.981614 8.066606 40 H 7.091148 6.243834 7.425400 2.739082 5.604190 41 H 3.370405 5.085709 3.914726 3.164294 4.529156 42 H 3.392303 7.889443 4.569936 6.930132 6.067628 43 H 2.136291 7.998907 4.033301 6.554387 4.565214 44 H 2.766997 5.160435 2.733249 3.624050 2.602078 45 H 4.082610 4.580856 3.813145 2.537047 3.036790 46 H 4.264395 7.233982 6.100529 2.668731 3.062568 47 H 4.444753 8.478928 6.765419 3.927175 2.525940 48 H 3.092321 7.761382 5.618399 3.761697 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330168 0.000000 38 H 4.730964 2.467679 0.000000 39 H 6.296685 4.959806 4.299663 0.000000 40 H 4.747261 4.296781 4.960289 2.483226 0.000000 41 H 8.202116 8.751313 10.024758 7.301920 5.424920 42 H 11.084178 12.181386 13.848956 11.546676 9.480971 43 H 9.694810 11.092268 13.061748 11.508279 9.207612 44 H 6.002006 7.021913 8.977983 8.264046 6.083240 45 H 4.754683 5.406574 7.239332 6.639396 4.575165 46 H 5.824365 6.875291 8.441203 6.322164 3.977031 47 H 5.435225 7.019123 8.906713 7.513743 5.112043 48 H 6.733171 8.117073 9.917770 8.033323 5.644229 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423492 5.905083 4.471727 0.000000 45 H 4.544800 7.154030 6.047051 1.775758 0.000000 46 H 3.528897 6.471444 6.104489 4.764007 4.385183 47 H 4.924781 6.946336 6.032742 4.946492 4.832026 48 H 3.566281 5.209164 4.607174 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740529 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705792737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162175655 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000006 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000001136 -0.000000910 2 9 0.000000055 -0.000000577 -0.000000474 3 9 0.000001047 0.000001075 0.000000599 4 8 0.000000258 0.000000421 0.000000015 5 7 -0.000000697 0.000000294 0.000000480 6 7 -0.000000839 0.000000554 0.000000576 7 7 -0.000000892 0.000000915 0.000000960 8 7 0.000000004 -0.000000327 -0.000000325 9 7 -0.000000288 0.000000522 0.000000615 10 6 -0.000000971 0.000000766 0.000000955 11 6 -0.000000799 0.000000320 0.000000569 12 6 -0.000000503 -0.000000219 -0.000000054 13 6 0.000000178 0.000000064 -0.000000070 14 6 0.000000306 -0.000000505 -0.000000417 15 6 0.000000946 -0.000000366 -0.000000503 16 6 0.000000101 -0.000000542 -0.000000600 17 6 -0.000000152 -0.000000967 -0.000000754 18 6 -0.000000114 -0.000000692 -0.000000269 19 6 -0.000000433 0.000000454 0.000000212 20 6 -0.000000205 -0.000000300 -0.000000196 21 6 -0.000000482 -0.000000513 -0.000000386 22 6 -0.000000608 -0.000000256 -0.000000111 23 6 -0.000000207 0.000000091 0.000000274 24 6 0.000000054 0.000000339 0.000000227 25 6 0.000000067 0.000000114 0.000000095 26 6 0.000000338 0.000000121 0.000000062 27 6 0.000000533 0.000000525 0.000000321 28 6 0.000000892 0.000000645 0.000000320 29 6 0.000000670 0.000000454 0.000000155 30 6 0.000000382 0.000000010 -0.000000043 31 6 0.000000203 -0.000000177 -0.000000034 32 1 -0.000001102 0.000001095 0.000001164 33 1 -0.000000707 0.000000410 0.000000449 34 1 0.000000134 0.000000146 0.000000172 35 1 0.000000229 -0.000000695 -0.000000629 36 1 -0.000000442 -0.000001195 -0.000000891 37 1 -0.000000756 -0.000000826 -0.000000457 38 1 -0.000000826 -0.000000410 -0.000000106 39 1 0.000000352 0.000000622 0.000000423 40 1 0.000000402 0.000000222 0.000000090 41 1 0.000000711 0.000000735 0.000000438 42 1 0.000000845 0.000000574 0.000000199 43 1 0.000000329 -0.000000187 -0.000000268 44 1 -0.000000641 -0.000000358 -0.000000131 45 1 -0.000000635 -0.000000265 -0.000000046 46 1 0.000001093 -0.000000086 -0.000000359 47 1 0.000001137 -0.000000621 -0.000000822 48 1 0.000001122 -0.000000266 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000035 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 57 58 63 64 65 66 67 68 69 70 73 DE= 1.82D-12 DEPred=-2.39D-12 R=-7.61D-01 Trust test=-7.61D-01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00008 0.00086 0.00295 0.00328 0.00354 Eigenvalues --- 0.00494 0.00764 0.00891 0.01202 0.01445 Eigenvalues --- 0.01654 0.01807 0.01866 0.01966 0.02067 Eigenvalues --- 0.02112 0.02149 0.02154 0.02168 0.02174 Eigenvalues --- 0.02193 0.02213 0.02239 0.02247 0.02278 Eigenvalues --- 0.02314 0.02339 0.02357 0.02387 0.02414 Eigenvalues --- 0.02529 0.03129 0.03444 0.03940 0.04558 Eigenvalues --- 0.04881 0.04947 0.05097 0.05517 0.05527 Eigenvalues --- 0.05570 0.05661 0.05758 0.06273 0.07107 Eigenvalues --- 0.07497 0.07943 0.08378 0.09160 0.11676 Eigenvalues --- 0.13114 0.13185 0.14550 0.15161 0.15525 Eigenvalues --- 0.15673 0.15856 0.15935 0.15964 0.15980 Eigenvalues --- 0.16009 0.16045 0.16146 0.16262 0.16984 Eigenvalues --- 0.17580 0.19407 0.20107 0.20715 0.21826 Eigenvalues --- 0.22077 0.22476 0.22634 0.22950 0.23248 Eigenvalues --- 0.23502 0.23871 0.24062 0.24227 0.24924 Eigenvalues --- 0.24992 0.25513 0.25654 0.26095 0.26798 Eigenvalues --- 0.27429 0.29182 0.29626 0.31011 0.31638 Eigenvalues --- 0.32260 0.33064 0.36308 0.36856 0.37339 Eigenvalues --- 0.38254 0.38853 0.39639 0.41974 0.42535 Eigenvalues --- 0.42874 0.43759 0.44678 0.45219 0.45780 Eigenvalues --- 0.46370 0.46692 0.47059 0.47258 0.47575 Eigenvalues --- 0.48135 0.48587 0.48970 0.49200 0.49868 Eigenvalues --- 0.50104 0.50472 0.51299 0.51428 0.52142 Eigenvalues --- 0.52880 0.53507 0.55036 0.56803 0.58300 Eigenvalues --- 0.59985 0.60946 0.61701 0.62152 0.63030 Eigenvalues --- 0.63943 0.64774 0.66071 0.67532 0.72021 Eigenvalues --- 0.73175 0.77578 1.36668 Eigenvalue 1 is 7.97D-05 Eigenvector: D19 D18 D17 D13 D73 1 -0.34804 -0.34459 -0.30468 0.23483 0.23320 D75 D30 D74 D31 D76 1 0.22399 -0.21708 0.20912 -0.20332 0.19991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.32100804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36995 0.63005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 -0.00000 0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00000 0.00000 1.84223 R7 2.54866 0.00000 -0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 -0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 -0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 -0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 -0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 -0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 -0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 -0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 0.00000 -0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 -0.00000 0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 -0.00000 -0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 -0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 -0.00000 0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 -0.00000 -0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 -0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 -0.00000 0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 -0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 -0.00000 0.00000 1.92694 A43 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 -0.00000 -0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A50 2.07655 0.00000 -0.00000 0.00000 -0.00000 2.07655 A51 2.10785 0.00000 0.00000 -0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 -0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10341 0.00000 -0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 -0.00000 0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 -0.00000 0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 -0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 0.00000 2.08528 A82 2.05352 0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 -0.00000 0.00000 0.00000 3.14468 A85 3.14223 0.00000 0.00000 -0.00000 0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 -0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 -0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 -0.00000 0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 0.00000 0.00000 -0.00000 0.00000 0.01233 D9 3.04806 0.00000 -0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 -0.00000 -0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58724 -0.00000 -0.00000 0.00000 0.00000 -1.58724 D15 2.55584 -0.00000 -0.00000 0.00000 0.00000 2.55584 D16 0.50357 -0.00000 -0.00000 0.00000 -0.00000 0.50357 D17 1.42501 -0.00000 -0.00000 0.00000 -0.00000 1.42501 D18 -0.71510 -0.00000 -0.00000 0.00000 -0.00000 -0.71510 D19 -2.76737 -0.00000 -0.00000 0.00000 -0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 0.00000 -0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 -0.00000 -0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 -0.00000 -0.00000 0.00000 -0.00000 0.88130 D31 3.00776 0.00000 -0.00000 0.00000 -0.00000 3.00776 D32 -1.16144 -0.00000 -0.00000 0.00000 -0.00000 -1.16144 D33 3.01113 0.00000 -0.00000 0.00000 0.00000 3.01113 D34 -1.14560 0.00000 -0.00000 0.00000 0.00000 -1.14560 D35 0.96838 -0.00000 -0.00000 0.00000 0.00000 0.96838 D36 -1.17290 -0.00000 -0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 0.00000 -0.00000 0.00000 -0.00000 0.95356 D38 3.06754 -0.00000 -0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 0.00000 -0.00000 0.00000 0.00000 0.99809 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 -0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 0.00000 0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00000 -0.00000 -0.80060 D65 -1.81222 -0.00000 0.00000 -0.00001 -0.00000 -1.81222 D66 1.33120 -0.00000 0.00000 -0.00000 -0.00000 1.33120 D67 0.27660 0.00000 0.00000 -0.00000 -0.00000 0.27659 D68 -2.86316 -0.00000 0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84876 0.00000 0.00001 -0.00000 0.00000 2.84876 D74 -0.29229 0.00000 0.00001 -0.00000 0.00000 -0.29228 D75 -0.30747 0.00000 0.00001 -0.00000 0.00001 -0.30747 D76 2.83466 0.00000 0.00001 -0.00000 0.00001 2.83467 D77 3.12862 -0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 -0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 -0.00000 -0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 -0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 -0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 -0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01072 -0.00000 -0.00000 0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 -0.00000 -0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 -0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 0.00000 0.00414 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 -0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 0.00000 -0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 -0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 -0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 -0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00144 D123 -0.00981 0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.369820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998058 7.959858 6.679547 2 9 0 -2.064867 10.775464 2.823053 3 9 0 2.419952 9.554923 0.018263 4 8 0 1.044853 8.400299 4.454233 5 7 0 1.092560 11.115111 5.123308 6 7 0 2.056460 10.808940 6.015566 7 7 0 2.800393 12.353829 4.535355 8 7 0 -0.522653 7.364121 6.467369 9 7 0 3.819501 4.317047 11.938812 10 6 0 3.054239 11.580011 5.621924 11 6 0 1.557299 12.026497 4.245365 12 6 0 -0.153847 10.397627 5.125035 13 6 0 -0.095301 9.165685 4.178129 14 6 0 -1.388809 8.304637 4.352355 15 6 0 -1.360945 7.081315 3.429140 16 6 0 -1.512524 7.859436 5.780976 17 6 0 -2.201511 7.289055 8.044134 18 6 0 -0.883915 7.042018 7.755051 19 6 0 3.024894 4.784682 11.230612 20 6 0 0.118504 6.472684 8.662161 21 6 0 -0.083089 6.450261 10.049400 22 6 0 0.864727 5.895786 10.894657 23 6 0 2.044318 5.357276 10.361276 24 6 0 2.261032 5.385449 8.977205 25 6 0 1.304637 5.938960 8.139584 26 6 0 0.032413 9.655123 2.744641 27 6 0 1.175278 9.360378 2.002063 28 6 0 1.310887 9.852734 0.711458 29 6 0 0.338012 10.644868 0.116709 30 6 0 -0.807301 10.946604 0.847595 31 6 0 -0.939699 10.451106 2.135428 32 1 0 4.000603 11.588773 6.144559 33 1 0 0.960602 12.413028 3.431097 34 1 0 0.909676 8.007568 5.336195 35 1 0 -2.252718 8.928877 4.106255 36 1 0 -2.738887 7.090510 8.960610 37 1 0 -0.979765 6.890268 10.475556 38 1 0 0.707549 5.883454 11.968452 39 1 0 3.177432 4.971000 8.569304 40 1 0 1.464453 5.958251 7.066823 41 1 0 1.957816 8.757772 2.446325 42 1 0 0.481259 11.014244 -0.893016 43 1 0 -1.600142 11.560983 0.433744 44 1 0 -0.963098 11.069052 4.832438 45 1 0 -0.321219 10.070212 6.152902 46 1 0 -0.468329 6.485587 3.631269 47 1 0 -2.245124 6.457314 3.585019 48 1 0 -1.336911 7.394332 2.382025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865288 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635854 4.239401 4.785592 0.000000 5 N 5.395429 3.921209 5.500695 2.796452 0.000000 6 N 5.840059 5.213309 6.137779 3.043462 1.348691 7 N 7.584628 5.393883 5.327545 4.326535 2.190161 8 N 2.554907 5.224627 7.419535 2.753807 4.299458 9 N 9.349281 12.626717 13.095555 8.966077 10.005047 10 C 7.131225 5.889501 5.992021 3.938490 2.076760 11 C 6.573741 4.087559 4.972046 3.668180 1.348107 12 C 4.055707 3.015606 5.780459 2.424082 1.438165 13 C 4.017102 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827575 15 C 3.743945 3.809145 5.661095 2.928890 5.016114 16 C 1.739059 4.190180 7.179687 2.931375 4.221186 17 C 1.716555 6.279602 9.534499 4.965997 5.832737 18 C 2.543372 6.297450 8.779984 4.057151 5.236661 19 C 8.189621 11.510091 12.199915 7.931744 9.005965 20 C 3.981884 7.574708 9.461175 4.720220 5.918140 21 C 4.704449 8.651873 10.794807 6.031649 6.885445 22 C 6.078540 9.876465 11.580326 6.912603 7.784711 23 C 6.764179 10.152190 11.168673 6.719529 7.841863 24 C 6.290059 9.254148 9.882936 5.570071 7.003348 25 C 4.972819 7.937936 8.959630 4.439311 5.994617 26 C 5.247967 2.379053 3.625400 2.349963 2.985554 27 C 6.423165 3.629743 2.350005 2.636646 3.581634 28 C 7.600531 4.087296 1.341356 4.023519 4.594092 29 C 7.836420 3.621489 2.352051 4.934757 5.084929 30 C 6.908816 2.348020 3.611057 4.787691 4.681836 31 C 5.576036 1.357955 4.070969 3.677107 3.674018 32 H 7.901677 6.963031 6.645789 4.664765 3.118336 33 H 6.786320 3.493537 4.684646 4.141969 2.136722 34 H 4.132463 4.777556 5.740701 0.974868 3.120191 35 H 2.848923 2.256497 6.239989 3.357746 4.123700 36 H 2.454829 7.190465 10.613789 6.028239 6.752946 37 H 4.430261 8.650606 11.314302 6.529594 7.126737 38 H 6.783472 10.735752 12.618202 7.931693 8.624063 39 H 7.116258 9.705303 9.731723 5.765569 7.346542 40 H 4.906162 7.326065 7.970647 3.600734 5.523473 41 H 6.566394 4.516081 2.597018 2.234499 3.670416 42 H 8.875733 4.510981 2.592022 5.978580 6.048142 43 H 7.343863 2.557696 4.511990 5.757626 5.425998 44 H 4.149694 2.310350 6.075681 3.361124 2.076646 45 H 3.449118 3.824341 6.738942 2.745949 2.037314 46 H 4.226701 4.648138 5.551288 2.575482 5.108331 47 H 3.521456 4.388565 6.639267 3.918504 5.933089 48 H 4.641974 3.486614 4.936551 3.313429 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326976 6.298611 0.000000 9 N 8.963137 10.974498 7.620738 0.000000 10 C 1.321010 1.357889 5.593091 9.656052 0.000000 11 C 2.205725 1.317773 5.567877 11.123952 2.082089 12 C 2.418198 3.591934 3.337669 9.959342 3.454960 13 C 3.272084 4.321680 2.944296 9.953048 4.222927 14 C 4.572492 5.829139 2.471453 10.029043 5.663970 15 C 5.680092 6.807338 3.164419 10.338893 6.673860 16 C 4.635974 6.352354 1.302427 8.882452 5.892648 17 C 5.885149 7.936152 2.304427 7.762341 7.204325 18 C 5.085402 7.221905 1.375641 6.859405 6.375945 19 C 8.026597 10.107861 6.475113 1.162596 8.811058 20 C 5.437209 7.668828 2.454150 5.392643 6.629205 21 C 6.312492 8.577370 3.722809 4.832255 7.467242 22 C 7.026011 9.267893 4.866386 3.509041 8.056431 23 C 6.971798 9.135905 5.077330 2.592677 7.886940 24 C 6.182832 8.281260 4.238316 3.513036 7.089407 25 C 5.365948 7.508548 2.857688 4.836246 6.420372 26 C 4.015845 4.260445 4.406301 11.285826 4.595148 27 C 4.356951 4.244917 5.177545 11.452776 4.643346 28 C 5.440935 4.805861 6.533420 12.766771 5.489575 29 C 6.146259 5.339317 7.199647 13.853671 6.209652 30 C 5.909992 5.347459 6.670612 13.724919 6.173080 31 C 4.915331 4.834077 5.335646 12.505318 5.420481 32 H 2.098684 2.148336 6.197721 9.299686 1.081124 33 H 3.233185 2.146561 6.075397 12.087159 3.142762 34 H 3.102312 4.806885 1.935237 8.104417 4.176499 35 H 5.074358 6.119506 3.319103 10.931137 6.122871 36 H 6.745024 8.830008 3.347059 7.718435 8.053741 37 H 6.668295 8.912131 4.061903 5.638753 7.862863 38 H 7.843265 10.074556 5.828180 3.484072 8.845119 39 H 6.469907 8.421465 4.882191 3.491918 7.237489 40 H 4.998479 7.006888 2.506872 5.654739 6.018250 41 H 4.117828 4.243302 4.925828 10.643928 4.387665 42 H 7.088859 6.053106 8.276866 14.854363 7.027429 43 H 6.715135 6.067662 7.428274 14.636042 6.969995 44 H 3.253487 3.987829 4.073513 10.907033 4.125938 45 H 2.493579 4.192354 2.731738 9.149930 3.735659 46 H 5.545341 6.777771 2.969551 9.597048 6.505716 47 H 6.583907 7.818522 3.478095 10.542594 7.646846 48 H 6.031345 6.808137 4.165808 11.286737 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747973 2.550053 1.563625 0.000000 15 C 5.799758 3.915490 2.550968 1.532846 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481850 17 C 7.141614 4.730463 4.785796 3.914220 4.695516 18 C 6.566769 4.325517 4.233940 3.664351 4.352311 19 C 10.168157 8.881871 8.869404 8.898387 9.239756 20 C 7.240376 5.290615 5.234931 4.919600 5.472084 21 C 8.214140 6.311583 6.468809 6.131879 6.771927 22 C 9.070742 7.388681 7.531642 7.326848 7.879913 23 C 9.062012 7.593108 7.570551 7.521996 7.913446 24 C 8.184686 6.767037 6.547795 6.575123 6.839277 25 C 7.230967 5.576235 5.297613 5.214804 5.531599 26 C 3.193879 2.500455 1.520115 2.535434 3.005740 27 C 3.505215 3.549001 2.527359 3.634970 3.696364 28 C 4.156256 4.682095 3.803579 4.789686 4.712244 29 C 4.521212 5.038490 4.344062 5.138024 5.153403 30 C 4.278123 4.361751 3.843316 4.427357 4.680957 31 C 3.628869 3.091629 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149236 6.560740 7.512448 33 H 1.080965 2.858892 3.495458 4.821548 5.815217 34 H 4.214394 2.624509 1.921544 2.517781 3.106529 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065650 5.686043 5.845256 4.953063 5.700524 37 H 8.463618 6.450720 6.754064 6.297726 7.059304 38 H 9.904803 8.243307 8.491568 8.262068 8.867547 39 H 8.432160 7.239384 6.898447 7.053109 7.174369 40 H 6.692746 5.108570 4.589664 4.584209 4.740979 41 H 3.752535 3.784670 2.716769 3.877910 3.845856 42 H 5.346538 6.082804 5.428270 6.192984 6.127208 43 H 4.971376 5.045133 4.692805 5.099408 5.394167 44 H 2.759304 1.091473 2.191802 2.837905 4.246125 45 H 3.315807 1.091662 2.183789 2.738425 4.175334 46 H 5.931438 4.199320 2.760639 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175932 1.093366 48 H 5.771086 4.235979 2.811632 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716832 3.035191 2.501107 3.718733 1.401990 22 C 5.971346 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940509 3.758799 2.454027 2.423172 25 C 4.145800 3.758317 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724699 10.231708 6.719551 27 C 4.874146 7.224936 6.535438 10.465382 7.335697 28 C 6.135544 8.525111 7.894903 11.801508 8.721249 29 C 6.577768 8.975228 8.533341 12.848345 9.512100 30 C 5.862269 8.192170 7.935025 12.667362 9.052100 31 C 4.509424 6.819350 6.573063 11.425793 7.716597 32 H 6.665938 7.782170 6.864779 8.550766 6.898070 33 H 5.689770 7.585127 7.137687 11.103396 7.959952 34 H 2.467149 4.186726 3.162297 7.043103 3.747515 35 H 2.120444 4.265973 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609911 2.938616 37 H 4.823090 2.750184 2.726419 4.587036 2.160781 38 H 6.864261 5.083170 4.650567 2.668670 3.409652 39 H 6.173615 5.880664 4.631054 2.672180 3.408917 40 H 3.759029 4.020631 2.676386 4.598846 2.149727 41 H 4.895934 7.126892 6.261136 9.699887 6.873231 42 H 7.646578 10.047235 9.614123 13.865781 10.585781 43 H 6.504000 8.748088 8.633398 13.560294 9.826055 44 H 3.391641 5.112439 4.976439 9.814990 6.079740 45 H 2.538714 3.853192 3.471811 8.057074 4.408167 46 H 2.756636 4.808623 4.181854 8.534970 5.065018 47 H 2.706451 4.536232 4.425374 9.435353 5.600388 48 H 3.435117 5.728707 5.403586 10.204563 6.512125 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977718 9.013773 8.973983 7.876657 6.673367 27 C 8.649388 9.548721 9.308947 8.101330 7.027945 28 C 10.035794 10.934077 10.670803 9.443622 8.396113 29 C 10.790292 11.789629 11.654237 10.481788 9.351281 30 C 10.267171 11.368812 11.396598 10.316573 9.094498 31 C 8.909068 10.036482 10.125020 9.094805 7.838775 32 H 7.637318 8.050295 7.774272 7.037843 6.570293 33 H 8.969159 9.909004 9.949143 9.046397 8.012600 34 H 5.062123 5.946271 5.793349 4.686004 3.506298 35 H 6.794983 8.062289 8.387260 7.527017 6.153221 36 H 2.940858 4.260744 5.276838 5.282679 4.283718 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203454 8.986663 8.614946 7.356419 6.386356 42 H 11.869495 12.856706 12.692656 11.500965 10.393475 43 H 10.994624 12.149104 12.260667 11.226603 9.971201 44 H 7.023129 8.176437 8.499234 7.738053 6.511351 45 H 5.323856 6.427794 6.746698 6.049109 4.863904 46 H 6.429780 7.408219 7.271827 6.102356 4.875153 47 H 6.816353 7.963497 8.094878 7.108447 5.797720 48 H 7.826364 8.919515 8.902289 7.776709 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571802 5.487119 6.306107 7.116214 7.182350 33 H 2.989782 3.377410 3.751566 3.807779 3.456930 34 H 3.193772 3.607919 4.995378 5.875813 5.633247 35 H 2.757399 4.045365 5.007738 5.056974 4.096257 36 H 7.272936 8.300263 9.595783 10.015755 9.188117 37 H 8.272603 9.085469 10.457576 11.096813 10.448983 38 H 9.987991 10.565826 11.951532 12.777771 12.312746 39 H 8.109183 8.148860 9.437216 10.568890 10.545650 40 H 5.865054 6.108182 7.455283 8.457974 8.289953 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937416 4.861370 4.910287 3.989767 45 H 3.451607 4.469098 5.685101 6.099216 5.399131 46 H 3.329085 3.690553 4.798811 5.504719 5.269195 47 H 4.014896 4.757382 5.694862 6.019749 5.451106 48 H 2.667904 3.212600 3.980624 4.301512 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463281 0.000000 33 H 3.023085 4.157388 0.000000 34 H 4.431250 4.799199 4.800007 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817531 8.578184 8.520031 5.223924 5.213512 37 H 9.068567 8.101700 9.159165 5.588504 6.807667 38 H 10.966550 8.792758 10.751083 6.967033 8.935990 39 H 9.400908 7.095909 9.311245 4.981612 8.066605 40 H 7.091145 6.243829 7.425396 2.739078 5.604190 41 H 3.370405 5.085713 3.914730 3.164294 4.529155 42 H 3.392303 7.889444 4.569937 6.930131 6.067627 43 H 2.136291 7.998907 4.033301 6.554385 4.565214 44 H 2.766996 5.160436 2.733249 3.624050 2.602078 45 H 4.082609 4.580856 3.813145 2.537048 3.036790 46 H 4.264395 7.233981 6.100530 2.668725 3.062568 47 H 4.444752 8.478928 6.765420 3.927171 2.525940 48 H 3.092321 7.761381 5.618400 3.761692 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330165 0.000000 38 H 4.730963 2.467679 0.000000 39 H 6.296687 4.959806 4.299663 0.000000 40 H 4.747264 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751314 10.024758 7.301916 5.424917 42 H 11.084177 12.181388 13.848955 11.546672 9.480969 43 H 9.694808 11.092269 13.061747 11.508276 9.207610 44 H 6.002002 7.021915 8.977983 8.264042 6.083237 45 H 4.754678 5.406576 7.239332 6.639391 4.575161 46 H 5.824366 6.875289 8.441201 6.322162 3.977029 47 H 5.435229 7.019123 8.906713 7.513743 5.112043 48 H 6.733173 8.117073 9.917769 8.033321 5.644227 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905082 4.471725 0.000000 45 H 4.544801 7.154029 6.047049 1.775758 0.000000 46 H 3.528894 6.471446 6.104491 4.764006 4.385180 47 H 4.924778 6.946336 6.032742 4.946491 4.832025 48 H 3.566276 5.209165 4.607176 4.432586 4.734075 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343066 0.0740529 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2707778322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2164161249 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000001118 -0.000000869 2 9 0.000000033 -0.000000564 -0.000000483 3 9 0.000001081 0.000001088 0.000000602 4 8 0.000000291 0.000000191 0.000000383 5 7 -0.000000804 0.000000308 0.000000185 6 7 -0.000000631 0.000000323 0.000000807 7 7 -0.000001075 0.000000737 0.000000856 8 7 0.000000179 -0.000000391 -0.000000297 9 7 -0.000000108 0.000000429 0.000000757 10 6 -0.000001052 0.000000916 0.000000964 11 6 -0.000000653 0.000000816 0.000000425 12 6 -0.000000753 -0.000000289 0.000000031 13 6 -0.000000054 -0.000000011 -0.000000135 14 6 0.000000491 -0.000000304 -0.000000359 15 6 0.000000876 -0.000000437 -0.000000602 16 6 -0.000000071 -0.000000548 -0.000000596 17 6 -0.000000174 -0.000001032 -0.000000753 18 6 -0.000000308 -0.000000545 -0.000000247 19 6 -0.000000473 0.000000421 0.000000216 20 6 -0.000000201 -0.000000303 -0.000000066 21 6 -0.000000411 -0.000000499 -0.000000371 22 6 -0.000000744 -0.000000168 -0.000000139 23 6 -0.000000319 0.000000198 0.000000339 24 6 0.000000222 0.000000242 0.000000101 25 6 -0.000000085 0.000000175 -0.000000015 26 6 0.000000353 0.000000202 0.000000023 27 6 0.000000632 0.000000590 0.000000345 28 6 0.000000792 0.000000657 0.000000286 29 6 0.000000695 0.000000428 0.000000108 30 6 0.000000421 0.000000076 -0.000000142 31 6 0.000000122 -0.000000077 -0.000000054 32 1 -0.000001156 0.000001040 0.000001169 33 1 -0.000000612 0.000000227 0.000000577 34 1 0.000000304 0.000000200 0.000000085 35 1 0.000000253 -0.000000726 -0.000000622 36 1 -0.000000369 -0.000001236 -0.000000991 37 1 -0.000000693 -0.000000835 -0.000000496 38 1 -0.000000823 -0.000000439 -0.000000148 39 1 0.000000313 0.000000627 0.000000450 40 1 0.000000407 0.000000223 0.000000055 41 1 0.000000720 0.000000729 0.000000420 42 1 0.000000825 0.000000524 0.000000242 43 1 0.000000325 -0.000000195 -0.000000249 44 1 -0.000000496 -0.000000336 -0.000000066 45 1 -0.000000641 -0.000000237 -0.000000020 46 1 0.000001076 -0.000000114 -0.000000382 47 1 0.000001133 -0.000000670 -0.000000833 48 1 0.000001119 -0.000000294 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 RMS 0.000000563 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 0.000000058 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 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= 1.23D-11 DEPred=-2.37D-12 R=-5.18D+00 Trust test=-5.18D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00003 0.00083 0.00267 0.00313 0.00397 Eigenvalues --- 0.00671 0.00702 0.00954 0.01056 0.01253 Eigenvalues --- 0.01606 0.01748 0.01828 0.01924 0.02019 Eigenvalues --- 0.02098 0.02133 0.02153 0.02161 0.02166 Eigenvalues --- 0.02194 0.02223 0.02238 0.02247 0.02253 Eigenvalues --- 0.02307 0.02341 0.02347 0.02383 0.02428 Eigenvalues --- 0.02517 0.02608 0.03250 0.03465 0.04377 Eigenvalues --- 0.04638 0.04983 0.05248 0.05354 0.05505 Eigenvalues --- 0.05623 0.05728 0.05784 0.06556 0.07319 Eigenvalues --- 0.07574 0.07948 0.08368 0.09018 0.11923 Eigenvalues --- 0.12666 0.13927 0.14735 0.14920 0.15497 Eigenvalues --- 0.15593 0.15748 0.15799 0.15961 0.15970 Eigenvalues --- 0.16007 0.16034 0.16095 0.16533 0.17037 Eigenvalues --- 0.18337 0.18753 0.19045 0.20079 0.20741 Eigenvalues --- 0.22020 0.22152 0.22431 0.22744 0.23282 Eigenvalues --- 0.23584 0.23824 0.24096 0.24349 0.24583 Eigenvalues --- 0.25009 0.25226 0.25637 0.26029 0.26864 Eigenvalues --- 0.27073 0.28441 0.29054 0.29871 0.31216 Eigenvalues --- 0.31687 0.32512 0.33852 0.35933 0.37096 Eigenvalues --- 0.38327 0.39372 0.40525 0.40884 0.41072 Eigenvalues --- 0.42994 0.43949 0.44663 0.45061 0.45384 Eigenvalues --- 0.46290 0.46468 0.46837 0.47238 0.47456 Eigenvalues --- 0.47683 0.48569 0.49261 0.49437 0.49939 Eigenvalues --- 0.50288 0.50622 0.51361 0.51556 0.51914 Eigenvalues --- 0.53394 0.53477 0.54713 0.56639 0.58864 Eigenvalues --- 0.59823 0.60729 0.61201 0.61810 0.63037 Eigenvalues --- 0.63516 0.64787 0.66247 0.67423 0.71356 Eigenvalues --- 0.72944 0.77835 1.37208 Eigenvalue 1 is 2.94D-05 Eigenvector: D32 D31 D30 D35 D34 1 0.30586 0.29169 0.28562 0.26040 0.24623 D33 D38 D37 D36 D2 1 0.24017 0.23983 0.22565 0.21959 -0.20733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.60730620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00005596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00001 0.00001 2.56605 R12 2.49023 -0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00001 -0.00001 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64937 R34 2.64890 -0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56260 A2 1.86042 0.00000 0.00000 -0.00001 -0.00001 1.86041 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78327 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14819 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21138 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 -0.00001 -0.00001 1.85837 A18 1.93055 0.00000 0.00000 0.00001 0.00001 1.93056 A19 1.91935 0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 -0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89022 A30 1.91551 -0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 0.00000 0.00000 2.24384 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99047 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 -0.00000 0.00000 0.00000 0.00000 3.14469 A85 3.14223 0.00000 0.00000 0.00001 0.00001 3.14225 D1 -0.00078 -0.00000 0.00000 0.00002 0.00002 -0.00077 D2 -3.14071 -0.00000 0.00000 0.00003 0.00003 -3.14068 D3 0.00840 0.00000 0.00000 -0.00002 -0.00002 0.00838 D4 -3.10463 0.00000 0.00000 -0.00001 -0.00001 -3.10465 D5 1.18929 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 -0.00000 0.00000 -0.00001 -0.00001 -0.92880 D7 -3.03232 -0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01234 D9 3.04806 0.00000 0.00000 -0.00001 -0.00001 3.04805 D10 -0.01516 0.00000 0.00000 -0.00001 -0.00001 -0.01517 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00001 0.00001 -3.03820 D13 0.10634 -0.00000 0.00000 0.00002 0.00002 0.10635 D14 -1.58724 -0.00000 0.00000 0.00002 0.00002 -1.58722 D15 2.55584 -0.00000 0.00000 0.00001 0.00001 2.55585 D16 0.50357 0.00000 0.00000 0.00001 0.00001 0.50358 D17 1.42501 -0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 -0.00000 0.00000 -0.00001 -0.00001 -0.71511 D19 -2.76737 0.00000 0.00000 -0.00001 -0.00001 -2.76738 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01047 -0.00000 0.00000 0.00001 0.00001 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13422 D26 -0.00714 0.00000 0.00000 -0.00001 -0.00001 -0.00715 D27 3.13277 0.00000 0.00000 -0.00002 -0.00002 3.13275 D28 0.01400 -0.00000 0.00000 -0.00001 -0.00001 0.01400 D29 -3.14046 -0.00000 0.00000 0.00002 0.00002 -3.14044 D30 0.88130 0.00000 0.00000 -0.00004 -0.00004 0.88126 D31 3.00776 0.00000 0.00000 -0.00004 -0.00004 3.00772 D32 -1.16144 0.00000 0.00000 -0.00005 -0.00005 -1.16149 D33 3.01113 -0.00000 0.00000 -0.00004 -0.00004 3.01109 D34 -1.14560 -0.00000 0.00000 -0.00004 -0.00004 -1.14563 D35 0.96838 -0.00000 0.00000 -0.00004 -0.00004 0.96834 D36 -1.17290 0.00000 0.00000 -0.00003 -0.00003 -1.17293 D37 0.95356 0.00000 0.00000 -0.00003 -0.00003 0.95353 D38 3.06754 0.00000 0.00000 -0.00004 -0.00004 3.06750 D39 -1.02053 -0.00000 0.00000 0.00001 0.00001 -1.02052 D40 1.09888 -0.00000 0.00000 0.00001 0.00001 1.09889 D41 -3.11900 -0.00000 0.00000 0.00001 0.00001 -3.11899 D42 3.14064 -0.00000 0.00000 0.00001 0.00001 3.14065 D43 -1.02313 0.00000 0.00000 0.00001 0.00001 -1.02312 D44 1.04217 -0.00000 0.00000 0.00001 0.00001 1.04218 D45 1.04568 0.00000 0.00000 0.00001 0.00001 1.04569 D46 -3.11809 0.00000 0.00000 0.00001 0.00001 -3.11808 D47 -1.05279 0.00000 0.00000 0.00001 0.00001 -1.05278 D48 -0.04909 0.00000 0.00000 -0.00001 -0.00001 -0.04910 D49 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13920 D50 2.02708 -0.00000 0.00000 -0.00001 -0.00001 2.02707 D51 -1.06780 -0.00000 0.00000 -0.00001 -0.00001 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 0.00000 0.00000 0.97822 D59 3.07717 -0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10016 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00003 -0.00003 2.33913 D64 -0.80060 -0.00000 0.00000 -0.00001 -0.00001 -0.80061 D65 -1.81222 0.00000 0.00000 -0.00002 -0.00002 -1.81225 D66 1.33120 0.00000 0.00000 -0.00001 -0.00001 1.33119 D67 0.27659 -0.00000 0.00000 -0.00003 -0.00003 0.27656 D68 -2.86317 -0.00000 0.00000 -0.00001 -0.00001 -2.86318 D69 -0.01428 -0.00000 0.00000 0.00002 0.00002 -0.01426 D70 3.14128 0.00000 0.00000 -0.00001 -0.00001 3.14127 D71 3.09600 -0.00000 0.00000 0.00001 0.00001 3.09601 D72 -0.03162 0.00000 0.00000 -0.00002 -0.00002 -0.03164 D73 2.84876 0.00000 0.00000 -0.00001 -0.00001 2.84876 D74 -0.29228 0.00000 0.00000 -0.00001 -0.00001 -0.29229 D75 -0.30747 -0.00000 0.00000 0.00002 0.00002 -0.30745 D76 2.83467 -0.00000 0.00000 0.00002 0.00002 2.83469 D77 3.12862 -0.00000 0.00000 0.00000 0.00000 3.12863 D78 -0.03686 -0.00000 0.00000 -0.00001 -0.00001 -0.03687 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 -0.00001 -0.00001 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00001 0.00001 0.01946 D89 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D90 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00306 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00001 -0.00001 -3.09798 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00001 0.00001 3.09509 D107 -3.13114 -0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00001 0.00001 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.484769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998054 7.959850 6.679523 2 9 0 -2.064895 10.775444 2.823063 3 9 0 2.419931 9.554988 0.018244 4 8 0 1.044846 8.400295 4.454212 5 7 0 1.092562 11.115064 5.123350 6 7 0 2.056427 10.808841 6.015627 7 7 0 2.800455 12.353730 4.535459 8 7 0 -0.522656 7.364092 6.467339 9 7 0 3.819514 4.317133 11.938837 10 6 0 3.054244 11.579881 5.622023 11 6 0 1.557356 12.026445 4.245430 12 6 0 -0.153862 10.397612 5.125030 13 6 0 -0.095310 9.165681 4.178115 14 6 0 -1.388810 8.304620 4.352327 15 6 0 -1.360933 7.081301 3.429105 16 6 0 -1.512528 7.859411 5.780947 17 6 0 -2.201500 7.289078 8.044118 18 6 0 -0.883914 7.042013 7.755027 19 6 0 3.024911 4.784750 11.230620 20 6 0 0.118509 6.472701 8.662145 21 6 0 -0.083072 6.450312 10.049384 22 6 0 0.864746 5.895858 10.894649 23 6 0 2.044333 5.357330 10.361277 24 6 0 2.261039 5.385466 8.977202 25 6 0 1.304639 5.938962 8.139572 26 6 0 0.032397 9.655133 2.744632 27 6 0 1.175267 9.360411 2.002048 28 6 0 1.310863 9.852777 0.711444 29 6 0 0.337972 10.644896 0.116703 30 6 0 -0.807342 10.946612 0.847596 31 6 0 -0.939727 10.451106 2.135429 32 1 0 4.000596 11.588599 6.144681 33 1 0 0.960695 12.413007 3.431155 34 1 0 0.909665 8.007562 5.336172 35 1 0 -2.252726 8.928852 4.106224 36 1 0 -2.738870 7.090564 8.960603 37 1 0 -0.979741 6.890335 10.475537 38 1 0 0.707574 5.883555 11.968445 39 1 0 3.177434 4.971005 8.569305 40 1 0 1.464447 5.958224 7.066809 41 1 0 1.957817 8.757813 2.446305 42 1 0 0.481209 11.014279 -0.893021 43 1 0 -1.600194 11.560983 0.433753 44 1 0 -0.963091 11.069059 4.832422 45 1 0 -0.321267 10.070189 6.152890 46 1 0 -0.468313 6.485578 3.631236 47 1 0 -2.245109 6.457292 3.584975 48 1 0 -1.336894 7.394324 2.381991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865248 0.000000 3 F 8.733365 5.428645 0.000000 4 O 4.635844 4.239395 4.785601 0.000000 5 N 5.395386 3.921250 5.500713 2.796426 0.000000 6 N 5.839973 5.213336 6.137824 3.043421 1.348690 7 N 7.584583 5.393971 5.327568 4.326478 2.190161 8 N 2.554906 5.224612 7.419546 2.753808 4.299422 9 N 9.349279 12.626694 13.095590 8.966081 10.004949 10 C 7.131146 5.889557 5.992068 3.938430 2.076758 11 C 6.573718 4.087645 4.972045 3.668136 1.348106 12 C 4.055682 3.015603 5.780457 2.424082 1.438164 13 C 4.017087 2.882147 4.876733 1.400715 2.470750 14 C 2.850329 2.983406 5.903744 2.437666 3.827569 15 C 3.743960 3.809139 5.661098 2.928884 5.016109 16 C 1.739056 4.190159 7.179690 2.931372 4.221162 17 C 1.716553 6.279556 9.534497 4.965984 5.832659 18 C 2.543368 6.297420 8.779992 4.057146 5.236596 19 C 8.189619 11.510064 12.199941 7.931742 9.005865 20 C 3.981880 7.574677 9.461186 4.720214 5.918056 21 C 4.704444 8.651827 10.794805 6.031633 6.885336 22 C 6.078534 9.876419 11.580329 6.912588 7.784594 23 C 6.764177 10.152162 11.168694 6.719526 7.841763 24 C 6.290059 9.254134 9.882969 5.570077 7.003271 25 C 4.972816 7.937921 8.959659 4.439317 5.994548 26 C 5.247950 2.379051 3.625402 2.349964 2.985573 27 C 6.423158 3.629743 2.350005 2.636653 3.581644 28 C 7.600520 4.087296 1.341356 4.023528 4.594120 29 C 7.836399 3.621491 2.352052 4.934763 5.084976 30 C 6.908787 2.348023 3.611056 4.787694 4.681889 31 C 5.576007 1.357954 4.070970 3.677107 3.674060 32 H 7.901581 6.963085 6.645848 4.664700 3.118335 33 H 6.786325 3.493650 4.684613 4.141931 2.136720 34 H 4.132450 4.777541 5.740713 0.974868 3.120147 35 H 2.848920 2.256476 6.239980 3.357745 4.123714 36 H 2.454824 7.190409 10.613783 6.028222 6.752850 37 H 4.430257 8.650549 11.314288 6.529571 7.126618 38 H 6.783464 10.735696 12.618196 7.931673 8.623934 39 H 7.116258 9.705299 9.731771 5.765584 7.346480 40 H 4.906161 7.326066 7.970692 3.600756 5.523435 41 H 6.566395 4.516082 2.597021 2.234508 3.670404 42 H 8.875710 4.510983 2.592021 5.978586 6.048192 43 H 7.343828 2.557698 4.511991 5.757627 5.426057 44 H 4.149703 2.310348 6.075652 3.361124 2.076647 45 H 3.449066 3.824313 6.738952 2.745964 2.037310 46 H 4.226715 4.648136 5.551301 2.575477 5.108315 47 H 3.521482 4.388556 6.639269 3.918500 5.933084 48 H 4.641988 3.486617 4.936548 3.313422 5.221227 6 7 8 9 10 6 N 0.000000 7 N 2.265206 0.000000 8 N 4.326894 6.298549 0.000000 9 N 8.962989 10.974306 7.620741 0.000000 10 C 1.321009 1.357893 5.593000 9.655842 0.000000 11 C 2.205726 1.317773 5.567842 11.123819 2.082090 12 C 2.418191 3.591933 3.337670 9.959312 3.454954 13 C 3.272063 4.321668 2.944298 9.953043 4.222905 14 C 4.572455 5.829131 2.471455 10.029049 5.663938 15 C 5.680053 6.807325 3.164419 10.338916 6.673822 16 C 4.635909 6.352319 1.302429 8.882456 5.892585 17 C 5.885019 7.936054 2.304426 7.762339 7.204192 18 C 5.085284 7.221810 1.375640 6.859407 6.375818 19 C 8.026444 10.107672 6.475113 1.162597 8.810848 20 C 5.437067 7.668694 2.454148 5.392645 6.629040 21 C 6.312324 8.577206 3.722805 4.832253 7.467046 22 C 7.025835 9.267706 4.866382 3.509039 8.056215 23 C 6.971642 9.135726 5.077330 2.592677 7.886736 24 C 6.182701 8.281108 4.238317 3.513042 7.089230 25 C 5.365823 7.508419 2.857685 4.836253 6.420214 26 C 4.015862 4.260473 4.406302 11.285827 4.595170 27 C 4.356972 4.244922 5.177553 11.452793 4.643363 28 C 5.440981 4.805907 6.533427 12.766794 5.489631 29 C 6.146322 5.339414 7.199648 13.853684 6.209740 30 C 5.910050 5.347571 6.670608 13.724920 6.173170 31 C 4.915369 4.834158 5.335640 12.505312 5.420542 32 H 2.098683 2.148339 6.197611 9.299423 1.081124 33 H 3.233183 2.146559 6.075384 12.087046 3.142761 34 H 3.102240 4.806809 1.935235 8.104423 4.176410 35 H 5.074345 6.119532 3.319108 10.931143 6.122869 36 H 6.744875 8.829889 3.347056 7.718433 8.053587 37 H 6.668119 8.911964 4.061899 5.638747 7.862664 38 H 7.843079 10.074353 5.828175 3.484068 8.844889 39 H 6.469797 8.421322 4.882192 3.491928 7.237327 40 H 4.998391 7.006793 2.506872 5.654748 6.018130 41 H 4.117827 4.243256 4.925842 10.643952 4.387642 42 H 7.088930 6.053216 8.276866 14.854380 7.027532 43 H 6.715199 6.067796 7.428266 14.636036 6.970099 44 H 3.253486 3.987837 4.073538 10.907014 4.125941 45 H 2.493567 4.192349 2.731738 9.149913 3.735648 46 H 5.545290 6.777734 2.969549 9.597075 6.505657 47 H 6.583864 7.818511 3.478096 10.542625 7.646805 48 H 6.031324 6.808142 4.165809 11.286760 6.877411 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304513 1.554905 0.000000 14 C 4.747979 2.550055 1.563623 0.000000 15 C 5.799762 3.915495 2.550971 1.532848 0.000000 16 C 5.398719 2.952738 2.506774 1.501490 2.481853 17 C 7.141546 4.730421 4.785776 3.914220 4.695538 18 C 6.566707 4.325495 4.233930 3.664351 4.352321 19 C 10.168026 8.881838 8.869395 8.898390 9.239773 20 C 7.240285 5.290585 5.234919 4.919600 5.472097 21 C 8.214022 6.311533 6.468785 6.131874 6.771940 22 C 9.070607 7.388630 7.531619 7.326843 7.879928 23 C 9.061889 7.593074 7.570541 7.521999 7.913464 24 C 8.184585 6.767021 6.547796 6.575129 6.839292 25 C 7.230882 5.576222 5.297614 5.214809 5.531610 26 C 3.193903 2.500452 1.520113 2.535428 3.005741 27 C 3.505209 3.548998 2.527361 3.634968 3.696369 28 C 4.156278 4.682094 3.803581 4.789681 4.712245 29 C 4.521279 5.038491 4.344062 5.138013 5.153396 30 C 4.278214 4.361752 3.843314 4.427343 4.680949 31 C 3.628942 3.091628 2.556937 3.118287 3.634089 32 H 3.125425 4.440457 5.149210 6.560697 7.512395 33 H 1.080962 2.858894 3.495458 4.821575 5.815243 34 H 4.214338 2.624502 1.921539 2.517773 3.106522 35 H 4.912350 2.756891 2.171566 1.093885 2.160378 36 H 8.065565 5.685987 5.845229 4.953060 5.700550 37 H 8.463494 6.450658 6.754032 6.297718 7.059319 38 H 9.904655 8.243246 8.491538 8.262060 8.867561 39 H 8.432069 7.239380 6.898457 7.053119 7.174384 40 H 6.692691 5.108580 4.589681 4.584219 4.740988 41 H 3.752489 3.784666 2.716773 3.877914 3.845866 42 H 5.346611 6.082806 5.428270 6.192971 6.127200 43 H 4.971484 5.045135 4.692802 5.099392 5.394157 44 H 2.759311 1.091472 2.191805 2.837931 4.246150 45 H 3.315806 1.091662 2.183787 2.738414 4.175327 46 H 5.931423 4.199323 2.760645 2.162452 1.092022 47 H 6.775722 4.719238 3.508393 2.175936 1.093367 48 H 5.771103 4.235985 2.811636 2.171072 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227171 1.371367 0.000000 19 C 7.729220 6.613685 5.696832 0.000000 20 C 3.589506 2.535916 1.466912 4.230061 0.000000 21 C 4.716828 3.035186 2.501106 3.718733 1.401988 22 C 5.971342 4.412307 3.772096 2.452295 2.423570 23 C 6.315940 5.208452 4.266769 1.430084 2.799982 24 C 5.529580 4.940509 3.758801 2.454028 2.423174 25 C 4.145801 3.758315 2.480798 3.721037 1.401735 26 C 3.851053 6.218767 5.724690 10.231703 6.719542 27 C 4.874148 7.224928 6.535440 10.465391 7.335700 28 C 6.135544 8.525102 7.894904 11.801522 8.721253 29 C 6.577760 8.975207 8.533333 12.848351 9.512095 30 C 5.862256 8.192141 7.935009 12.667356 9.052086 31 C 4.509411 6.819319 6.573045 11.425781 7.716579 32 H 6.665859 7.782014 6.864627 8.550504 6.897872 33 H 5.689780 7.585089 7.137650 11.103286 7.959886 34 H 2.467143 4.186710 3.162290 7.043103 3.747509 35 H 2.120446 4.265969 4.329847 9.786933 5.693140 36 H 3.493602 1.080795 2.212833 6.609911 2.938613 37 H 4.823085 2.750180 2.726419 4.587033 2.160779 38 H 6.864255 5.083163 4.650564 2.668671 3.409650 39 H 6.173620 5.880665 4.631055 2.672181 3.408920 40 H 3.759034 4.020631 2.676386 4.598849 2.149727 41 H 4.895943 7.126894 6.261145 9.699903 6.873242 42 H 7.646569 10.047214 9.614115 13.865790 10.585777 43 H 6.503983 8.748051 8.633377 13.560283 9.826036 44 H 3.391669 5.112427 4.976444 9.814970 6.079732 45 H 2.538697 3.853128 3.471782 8.057054 4.408138 46 H 2.756639 4.808646 4.181865 8.534991 5.065034 47 H 2.706456 4.536268 4.425391 9.435380 5.600409 48 H 3.435120 5.728726 5.403594 10.204580 6.512136 21 22 23 24 25 21 C 0.000000 22 C 1.385731 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426260 1.401219 0.000000 25 C 2.415492 2.790307 2.412761 1.386608 0.000000 26 C 7.977695 9.013752 8.973977 7.876663 6.673372 27 C 8.649377 9.548712 9.308955 8.101349 7.027962 28 C 10.035784 10.934070 10.670815 9.443646 8.396134 29 C 10.790272 11.789613 11.654240 10.481805 9.351294 30 C 10.267142 11.368785 11.396589 10.316579 9.094501 31 C 8.909035 10.036451 10.125006 9.094805 7.838773 32 H 7.637085 8.050035 7.774019 7.037620 6.570098 33 H 8.969067 9.908895 9.949043 9.046318 8.012538 34 H 5.062107 5.946258 5.793348 4.686011 3.506303 35 H 6.794977 8.062282 8.387262 7.527023 6.153225 36 H 2.940855 4.260740 5.276837 5.282681 4.283718 37 H 1.085929 2.137000 3.392371 3.874570 3.402974 38 H 2.151541 1.085307 2.155650 3.407180 3.875541 39 H 3.874260 3.407507 2.155071 1.085329 2.151505 40 H 3.395986 3.875034 3.398655 2.147606 1.084772 41 H 8.203451 8.986663 8.614961 7.356445 6.386381 42 H 11.869475 12.856691 12.692661 11.500984 10.393489 43 H 10.994589 12.149070 12.260653 11.226604 9.971199 44 H 7.023102 8.176404 8.499216 7.738051 6.511354 45 H 5.323807 6.427748 6.746675 6.049105 4.863899 46 H 6.429796 7.408238 7.271848 6.102373 4.875166 47 H 6.816380 7.963525 8.094905 7.108466 5.797735 48 H 7.826375 8.919527 8.902305 7.776724 6.499655 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409853 1.387973 0.000000 29 C 2.824716 2.430122 1.388412 0.000000 30 C 2.443733 2.789181 2.387845 1.391754 0.000000 31 C 1.396327 2.383402 2.729631 2.396940 1.386206 32 H 5.571824 5.487140 6.306172 7.116313 7.182445 33 H 2.989803 3.377385 3.751563 3.807833 3.457028 34 H 3.193770 3.607925 4.995386 5.875817 5.633245 35 H 2.757391 4.045360 5.007727 5.056956 4.096236 36 H 7.272910 8.300251 9.595769 10.015727 9.188079 37 H 8.272570 9.085447 10.457554 11.096781 10.448941 38 H 9.987962 10.565809 11.951516 12.777745 12.312709 39 H 8.109200 8.148891 9.437254 10.568920 10.545668 40 H 5.865076 6.108216 7.455320 8.458003 8.289973 41 H 2.145093 1.082993 2.151101 3.407642 3.872056 42 H 3.909122 3.405645 2.147492 1.084667 2.166723 43 H 3.411419 3.873661 3.386640 2.167076 1.085049 44 H 2.710913 3.937393 4.861344 4.910263 3.989748 45 H 3.451604 4.469103 5.685107 6.099216 5.399123 46 H 3.329092 3.690566 4.798821 5.504722 5.269196 47 H 4.014897 4.757387 5.694861 6.019738 5.451093 48 H 2.667906 3.212602 3.980620 4.301503 3.905579 31 32 33 34 35 31 C 0.000000 32 H 6.463342 0.000000 33 H 3.023172 4.157387 0.000000 34 H 4.431243 4.799101 4.799963 0.000000 35 H 2.815183 7.094617 4.787602 3.516001 0.000000 36 H 7.817491 8.578004 8.519976 5.223906 5.213505 37 H 9.068523 8.101467 9.159069 5.588482 6.807657 38 H 10.966510 8.792483 10.750960 6.967015 8.935979 39 H 9.400920 7.095700 9.311172 4.981627 8.066616 40 H 7.091161 6.243677 7.425361 2.739101 5.604201 41 H 3.370408 5.085694 3.914668 3.164305 4.529156 42 H 3.392305 7.889561 4.569994 6.930135 6.067607 43 H 2.136291 7.999019 4.033425 6.554380 4.565189 44 H 2.766981 5.160439 2.733258 3.624051 2.602115 45 H 4.082595 4.580845 3.813144 2.537056 3.036778 46 H 4.264398 7.233905 6.100534 2.668720 3.062570 47 H 4.444745 8.478870 6.765456 3.927165 2.525939 48 H 3.092321 7.761352 5.618438 3.761685 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330161 0.000000 38 H 4.730958 2.467673 0.000000 39 H 6.296690 4.959804 4.299664 0.000000 40 H 4.747264 4.296779 4.960288 2.483228 0.000000 41 H 8.202113 8.751302 10.024750 7.301953 5.424958 42 H 11.084149 12.181355 13.848930 11.546705 9.480999 43 H 9.694761 11.092220 13.061703 11.508290 9.207625 44 H 6.001974 7.021877 8.977939 8.264049 6.083260 45 H 4.754600 5.406509 7.239275 6.639402 4.575180 46 H 5.824396 6.875307 8.441220 6.322178 3.977037 47 H 5.435274 7.019154 8.906743 7.513759 5.112049 48 H 6.733196 8.117084 9.917780 8.033336 5.644237 41 42 43 44 45 41 H 0.000000 42 H 4.292215 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.423473 5.905057 4.471708 0.000000 45 H 4.544813 7.154029 6.047036 1.775757 0.000000 46 H 3.528912 6.471447 6.104489 4.764026 4.385179 47 H 4.924790 6.946322 6.032725 4.946523 4.832016 48 H 3.566281 5.209154 4.607169 4.432608 4.734071 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772249 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343079 0.0740535 0.0660923 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2746030398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2202412566 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000041 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000832 0.000000678 -0.000000782 2 9 -0.000000669 0.000000086 -0.000000739 3 9 0.000001019 0.000001118 0.000000516 4 8 0.000000081 0.000000896 0.000000359 5 7 -0.000001678 0.000000011 -0.000000621 6 7 -0.000000311 0.000000864 0.000000790 7 7 -0.000001543 -0.000001519 0.000002351 8 7 -0.000001087 0.000000763 -0.000002125 9 7 -0.000001765 0.000001269 -0.000001265 10 6 0.000000274 0.000003013 -0.000000480 11 6 0.000001043 0.000000549 0.000002447 12 6 -0.000000698 -0.000000340 0.000001428 13 6 -0.000000070 -0.000001389 -0.000001746 14 6 -0.000002250 -0.000001888 -0.000000219 15 6 0.000001602 0.000000002 -0.000000587 16 6 0.000001717 -0.000001547 -0.000000729 17 6 -0.000002672 -0.000001986 -0.000001372 18 6 0.000002733 0.000000982 0.000000523 19 6 0.000000912 -0.000000005 0.000002719 20 6 0.000000890 -0.000001248 -0.000001778 21 6 -0.000001287 0.000000549 0.000000640 22 6 0.000000994 -0.000001437 0.000000414 23 6 0.000000010 -0.000000057 -0.000002513 24 6 -0.000001807 0.000001522 0.000001078 25 6 0.000001493 -0.000001337 0.000000991 26 6 0.000001611 0.000000635 -0.000000923 27 6 0.000000451 0.000000638 0.000000012 28 6 0.000000798 -0.000000090 0.000001801 29 6 0.000001099 0.000000280 0.000000317 30 6 -0.000000519 0.000000163 0.000001074 31 6 0.000001342 -0.000000070 -0.000001549 32 1 -0.000001425 0.000001161 0.000001119 33 1 -0.000001657 0.000000842 -0.000000645 34 1 0.000001152 -0.000000437 0.000000484 35 1 0.000001236 -0.000001306 0.000000079 36 1 -0.000001010 -0.000001946 0.000000191 37 1 -0.000001605 -0.000000700 -0.000000384 38 1 -0.000000972 -0.000000390 0.000000295 39 1 0.000000243 0.000000589 0.000000363 40 1 0.000000384 0.000000458 0.000000232 41 1 0.000000019 0.000001206 0.000000000 42 1 0.000000740 0.000000658 0.000000119 43 1 0.000000500 -0.000000346 -0.000000291 44 1 -0.000000717 -0.000000360 -0.000000287 45 1 -0.000000958 -0.000000161 -0.000000029 46 1 0.000000582 0.000000216 -0.000000498 47 1 0.000001468 -0.000000153 -0.000000708 48 1 0.000001139 -0.000000437 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003013 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002646 RMS 0.000000604 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 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 DE= 2.38D-10 DEPred=-4.48D-12 R=-5.30D+01 Trust test=-5.30D+01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00015 0.00161 0.00278 0.00309 0.00384 Eigenvalues --- 0.00447 0.00784 0.00803 0.00910 0.01509 Eigenvalues --- 0.01661 0.01757 0.01842 0.01983 0.02066 Eigenvalues --- 0.02130 0.02137 0.02145 0.02155 0.02164 Eigenvalues --- 0.02187 0.02213 0.02231 0.02241 0.02267 Eigenvalues --- 0.02308 0.02335 0.02340 0.02373 0.02407 Eigenvalues --- 0.02522 0.02759 0.03548 0.03639 0.04389 Eigenvalues --- 0.04657 0.05073 0.05280 0.05437 0.05535 Eigenvalues --- 0.05585 0.05738 0.05799 0.06863 0.07103 Eigenvalues --- 0.07617 0.07987 0.08148 0.09029 0.11971 Eigenvalues --- 0.12488 0.13048 0.14053 0.15170 0.15370 Eigenvalues --- 0.15620 0.15710 0.15858 0.15953 0.15985 Eigenvalues --- 0.16007 0.16032 0.16111 0.16621 0.17027 Eigenvalues --- 0.18333 0.18778 0.19080 0.19692 0.20671 Eigenvalues --- 0.21786 0.22099 0.22469 0.22598 0.23103 Eigenvalues --- 0.23369 0.23573 0.23880 0.24166 0.24750 Eigenvalues --- 0.24913 0.25208 0.25570 0.25908 0.26223 Eigenvalues --- 0.27537 0.27737 0.28761 0.29637 0.31123 Eigenvalues --- 0.32297 0.33012 0.35286 0.36241 0.36760 Eigenvalues --- 0.37905 0.39206 0.39937 0.41160 0.41964 Eigenvalues --- 0.42884 0.43822 0.44385 0.44894 0.45928 Eigenvalues --- 0.46378 0.46564 0.46869 0.47444 0.47501 Eigenvalues --- 0.48156 0.48365 0.48928 0.49328 0.49526 Eigenvalues --- 0.50191 0.50588 0.51297 0.51520 0.52142 Eigenvalues --- 0.52590 0.53408 0.54546 0.56530 0.58171 Eigenvalues --- 0.59498 0.60657 0.61154 0.61769 0.62916 Eigenvalues --- 0.63406 0.64734 0.66149 0.67383 0.70956 Eigenvalues --- 0.72920 0.77901 1.37184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.06741108D-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= 1.47632735D-04 Quartic linear search produced a step of -0.98239. Iteration 1 RMS(Cart)= 0.00007459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00001 3.28635 R2 3.24382 0.00000 0.00000 -0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00001 -0.00001 1.84223 R7 2.54866 0.00000 0.00000 0.00001 0.00001 2.54866 R8 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 -0.00001 -0.00000 2.71773 R10 2.49635 0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.56605 -0.00000 -0.00001 0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 -0.00000 -0.00001 2.49023 R13 2.46123 -0.00000 -0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 -0.00000 0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 -0.00000 0.00000 2.04272 R18 2.93835 0.00000 0.00000 0.00000 0.00001 2.93835 R19 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 -0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 -0.00001 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 -0.00000 -0.00001 2.06714 R26 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00001 -0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 -0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64937 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 0.00000 0.00000 2.64890 R35 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R36 2.05211 0.00000 0.00000 -0.00000 0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 0.00000 -0.00000 2.62031 R41 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 0.00000 -0.00000 2.63509 R44 2.63868 0.00000 -0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.86041 0.00000 0.00001 -0.00000 0.00001 1.86042 A3 1.91552 -0.00000 -0.00000 0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00001 -0.00000 0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78327 0.00000 0.00000 -0.00000 0.00000 1.78327 A8 1.96359 0.00000 0.00000 -0.00000 0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 0.00000 0.00000 2.01516 A10 2.11981 0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 -0.00001 -0.00001 2.14362 A14 2.21138 -0.00000 -0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 -0.00000 0.00000 1.94110 A16 1.91278 -0.00000 -0.00000 -0.00000 -0.00001 1.91278 A17 1.85837 0.00000 0.00000 0.00000 0.00001 1.85838 A18 1.93056 -0.00000 -0.00001 -0.00000 -0.00001 1.93055 A19 1.91935 0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 -0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00001 1.86861 A24 1.91484 -0.00000 -0.00001 -0.00000 -0.00001 1.91484 A25 1.89900 -0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93621 -0.00000 -0.00000 0.00000 -0.00000 1.93621 A28 1.91501 0.00000 0.00000 -0.00000 0.00000 1.91501 A29 1.89022 0.00000 -0.00000 0.00000 -0.00000 1.89021 A30 1.91551 0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91639 A34 1.93361 -0.00000 -0.00000 0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 -0.00000 0.00000 1.98109 A40 2.14705 0.00000 -0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24384 0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99047 -0.00000 -0.00000 0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 0.00000 2.08318 A47 2.20945 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 -0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 0.00000 -0.00000 2.10785 A52 2.09504 0.00000 -0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 -0.00000 0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 0.00000 -0.00000 2.08765 A62 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A63 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00001 2.13707 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 -0.00000 0.00000 2.07939 A81 2.08527 0.00000 0.00000 -0.00000 0.00000 2.08527 A82 2.05352 -0.00000 -0.00000 0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.14469 -0.00000 -0.00000 0.00000 -0.00000 3.14469 A85 3.14225 -0.00000 -0.00001 -0.00002 -0.00004 3.14221 D1 -0.00077 -0.00000 -0.00002 -0.00001 -0.00002 -0.00079 D2 -3.14068 -0.00000 -0.00003 0.00002 -0.00002 -3.14069 D3 0.00838 0.00000 0.00002 0.00001 0.00003 0.00840 D4 -3.10465 0.00000 0.00001 0.00000 0.00002 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00001 -0.00001 1.18928 D6 -0.92880 0.00000 0.00001 -0.00001 -0.00000 -0.92881 D7 -3.03232 -0.00000 0.00000 -0.00001 -0.00001 -3.03233 D8 0.01234 -0.00000 -0.00000 -0.00000 -0.00001 0.01233 D9 3.04805 0.00000 0.00001 0.00000 0.00002 3.04807 D10 -0.01517 0.00000 0.00001 0.00001 0.00001 -0.01515 D11 3.12939 0.00000 0.00000 -0.00001 -0.00000 3.12939 D12 -3.03820 -0.00000 -0.00001 -0.00000 -0.00001 -3.03822 D13 0.10635 -0.00000 -0.00002 -0.00001 -0.00003 0.10632 D14 -1.58722 -0.00000 -0.00002 0.00003 0.00002 -1.58721 D15 2.55585 -0.00000 -0.00001 0.00004 0.00003 2.55587 D16 0.50358 0.00000 -0.00001 0.00003 0.00002 0.50360 D17 1.42501 -0.00000 0.00000 0.00004 0.00005 1.42505 D18 -0.71511 0.00000 0.00001 0.00005 0.00006 -0.71505 D19 -2.76738 0.00000 0.00001 0.00004 0.00005 -2.76733 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 -0.00000 0.00001 0.00001 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00001 -0.00259 D23 -3.13630 0.00000 0.00000 -0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 -0.00001 -0.00001 -0.00001 0.01046 D25 -3.13422 -0.00000 -0.00000 0.00001 0.00000 -3.13422 D26 -0.00715 0.00000 0.00001 0.00000 0.00001 -0.00714 D27 3.13275 0.00000 0.00002 -0.00002 0.00001 3.13275 D28 0.01400 0.00000 0.00001 0.00000 0.00001 0.01401 D29 -3.14044 -0.00000 -0.00002 0.00000 -0.00002 -3.14046 D30 0.88126 0.00000 0.00004 0.00003 0.00007 0.88133 D31 3.00772 0.00000 0.00004 0.00003 0.00007 3.00779 D32 -1.16149 0.00000 0.00004 0.00003 0.00008 -1.16142 D33 3.01109 -0.00000 0.00004 0.00002 0.00006 3.01115 D34 -1.14563 -0.00000 0.00004 0.00003 0.00006 -1.14557 D35 0.96834 0.00000 0.00004 0.00003 0.00007 0.96841 D36 -1.17293 -0.00000 0.00003 0.00003 0.00006 -1.17287 D37 0.95353 -0.00000 0.00003 0.00003 0.00006 0.95359 D38 3.06750 0.00000 0.00004 0.00003 0.00007 3.06757 D39 -1.02052 -0.00000 -0.00001 0.00000 -0.00001 -1.02053 D40 1.09889 0.00000 -0.00001 0.00000 -0.00001 1.09889 D41 -3.11899 -0.00000 -0.00001 0.00000 -0.00001 -3.11900 D42 3.14065 -0.00000 -0.00001 -0.00000 -0.00001 3.14064 D43 -1.02312 -0.00000 -0.00001 0.00000 -0.00001 -1.02313 D44 1.04218 -0.00000 -0.00001 -0.00000 -0.00001 1.04217 D45 1.04569 -0.00000 -0.00001 -0.00000 -0.00001 1.04568 D46 -3.11808 -0.00000 -0.00001 -0.00000 -0.00001 -3.11809 D47 -1.05278 -0.00000 -0.00001 -0.00000 -0.00001 -1.05279 D48 -0.04910 0.00000 0.00001 0.00000 0.00001 -0.04909 D49 3.13920 0.00000 0.00001 0.00000 0.00001 3.13922 D50 2.02707 0.00000 0.00001 0.00000 0.00001 2.02709 D51 -1.06780 0.00000 0.00001 0.00000 0.00001 -1.06779 D52 -2.15168 -0.00000 0.00000 0.00000 0.00001 -2.15167 D53 1.03663 -0.00000 0.00000 0.00000 0.00001 1.03663 D54 0.99809 0.00000 -0.00000 0.00001 0.00000 0.99810 D55 3.09734 0.00000 -0.00000 0.00001 0.00001 3.09734 D56 -1.08689 0.00000 -0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 0.00000 -0.00000 0.00000 0.00000 -1.12103 D58 0.97822 -0.00000 -0.00000 0.00000 0.00000 0.97822 D59 3.07717 -0.00000 -0.00000 0.00000 0.00000 3.07717 D60 3.08378 0.00000 -0.00000 0.00001 0.00000 3.08378 D61 -1.10016 -0.00000 -0.00000 0.00001 0.00000 -1.10016 D62 0.99879 -0.00000 -0.00000 0.00001 0.00000 0.99880 D63 2.33913 0.00000 0.00003 -0.00001 0.00002 2.33915 D64 -0.80061 0.00000 0.00001 0.00001 0.00002 -0.80059 D65 -1.81225 -0.00000 0.00002 -0.00001 0.00002 -1.81223 D66 1.33119 -0.00000 0.00001 0.00002 0.00002 1.33122 D67 0.27656 0.00000 0.00003 -0.00001 0.00002 0.27658 D68 -2.86318 0.00000 0.00001 0.00001 0.00002 -2.86316 D69 -0.01426 -0.00000 -0.00002 -0.00001 -0.00003 -0.01429 D70 3.14127 -0.00000 0.00001 -0.00001 0.00000 3.14128 D71 3.09601 -0.00000 -0.00001 -0.00000 -0.00002 3.09599 D72 -0.03164 0.00000 0.00001 -0.00000 0.00001 -0.03163 D73 2.84876 0.00000 0.00001 0.00003 0.00004 2.84879 D74 -0.29229 0.00000 0.00001 0.00003 0.00003 -0.29226 D75 -0.30745 -0.00000 -0.00002 0.00003 0.00001 -0.30744 D76 2.83469 -0.00000 -0.00002 0.00002 0.00001 2.83469 D77 3.12863 -0.00000 -0.00000 -0.00001 -0.00001 3.12862 D78 -0.03687 0.00000 0.00001 -0.00001 -0.00001 -0.03687 D79 -0.01351 -0.00000 -0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 0.00001 -0.00001 -0.00000 3.10418 D81 -3.13201 -0.00000 -0.00000 0.00001 0.00001 -3.13200 D82 0.00312 0.00000 0.00000 0.00000 0.00001 0.00313 D83 0.01012 -0.00000 -0.00000 0.00001 0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D87 -3.11091 -0.00000 -0.00000 0.00000 -0.00000 -3.11091 D88 0.01946 -0.00000 -0.00001 0.00001 -0.00000 0.01946 D89 3.14120 -0.00000 -0.00001 0.00001 0.00000 3.14120 D90 0.00306 -0.00000 -0.00000 0.00001 0.00000 0.00306 D91 0.01072 -0.00000 -0.00000 0.00001 0.00000 0.01073 D92 -3.12742 -0.00000 -0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00001 -0.00000 3.13865 D94 -0.00084 0.00000 0.00000 -0.00001 -0.00000 -0.00084 D95 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D98 -3.13533 -0.00000 -0.00000 0.00000 0.00000 -3.13533 D99 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 0.00001 0.00000 0.00414 D101 -3.09798 -0.00000 0.00001 -0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 -0.00000 -0.00000 -0.00001 -0.03498 D106 3.09509 -0.00000 -0.00001 0.00000 -0.00000 3.09509 D107 -3.13113 0.00000 -0.00000 -0.00000 -0.00001 -3.13114 D108 -0.00107 -0.00000 -0.00001 0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 0.00000 -0.00000 -0.00000 -0.00000 0.00223 D111 0.01478 -0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00001 -0.00148 D115 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 -0.00000 -0.00000 -0.00000 3.13770 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 0.00001 0.00001 -3.13949 D120 0.00201 0.00000 0.00000 0.00000 0.00001 0.00202 D121 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-2.639207D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998058 7.959861 6.679548 2 9 0 -2.064852 10.775476 2.823064 3 9 0 2.419962 9.554914 0.018273 4 8 0 1.044852 8.400276 4.454228 5 7 0 1.092558 11.115105 5.123299 6 7 0 2.056497 10.808910 6.015511 7 7 0 2.800352 12.353867 4.535326 8 7 0 -0.522656 7.364109 6.467366 9 7 0 3.819488 4.317020 11.938811 10 6 0 3.054249 11.580009 5.621856 11 6 0 1.557251 12.026534 4.245375 12 6 0 -0.153838 10.397608 5.125051 13 6 0 -0.095298 9.165672 4.178134 14 6 0 -1.388809 8.304631 4.352353 15 6 0 -1.360955 7.081314 3.429128 16 6 0 -1.512527 7.859421 5.780972 17 6 0 -2.201511 7.289061 8.044135 18 6 0 -0.883917 7.042019 7.755053 19 6 0 3.024883 4.784676 11.230624 20 6 0 0.118504 6.472693 8.662166 21 6 0 -0.083099 6.450251 10.049404 22 6 0 0.864714 5.895777 10.894662 23 6 0 2.044314 5.357281 10.361286 24 6 0 2.261041 5.385474 8.977217 25 6 0 1.304649 5.938989 8.139593 26 6 0 0.032419 9.655119 2.744649 27 6 0 1.175283 9.360368 2.002070 28 6 0 1.310897 9.852730 0.711467 29 6 0 0.338029 10.644872 0.116720 30 6 0 -0.807283 10.946613 0.847606 31 6 0 -0.939684 10.451113 2.135438 32 1 0 4.000635 11.588759 6.144452 33 1 0 0.960515 12.413082 3.431146 34 1 0 0.909677 8.007546 5.336188 35 1 0 -2.252714 8.928877 4.106259 36 1 0 -2.738885 7.090522 8.960612 37 1 0 -0.979780 6.890247 10.475560 38 1 0 0.707527 5.883431 11.968455 39 1 0 3.177448 4.971040 8.569319 40 1 0 1.464473 5.958294 7.066834 41 1 0 1.957817 8.757755 2.446330 42 1 0 0.481285 11.014253 -0.893001 43 1 0 -1.600119 11.561000 0.433758 44 1 0 -0.963102 11.069026 4.832474 45 1 0 -0.321184 10.070183 6.152919 46 1 0 -0.468347 6.485573 3.631252 47 1 0 -2.245142 6.457322 3.584999 48 1 0 -1.336916 7.394338 2.382016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865288 0.000000 3 F 8.733368 5.428644 0.000000 4 O 4.635853 4.239402 4.785584 0.000000 5 N 5.395425 3.921181 5.500680 2.796467 0.000000 6 N 5.840081 5.213286 6.137708 3.043443 1.348694 7 N 7.584625 5.393827 5.327532 4.326574 2.190161 8 N 2.554908 5.224627 7.419530 2.753806 4.299466 9 N 9.349282 12.626716 13.095550 8.966079 10.005065 10 C 7.131241 5.889457 5.991950 3.938494 2.076758 11 C 6.573725 4.087511 4.972079 3.668232 1.348107 12 C 4.055694 3.015609 5.780463 2.424087 1.438162 13 C 4.017096 2.882156 4.876729 1.400715 2.470754 14 C 2.850331 2.983426 5.903743 2.437669 3.827571 15 C 3.743953 3.809149 5.661091 2.928890 5.016115 16 C 1.739059 4.190186 7.179684 2.931375 4.221194 17 C 1.716553 6.279598 9.534493 4.965995 5.832734 18 C 2.543371 6.297446 8.779978 4.057149 5.236660 19 C 8.189622 11.510089 12.199915 7.931748 9.005978 20 C 3.981884 7.574701 9.461167 4.720216 5.918138 21 C 4.704448 8.651873 10.794806 6.031655 6.885459 22 C 6.078539 9.876462 11.580324 6.912608 7.784724 23 C 6.764180 10.152186 11.168668 6.719530 7.841868 24 C 6.290061 9.254138 9.882923 5.570061 7.003336 25 C 4.972820 7.937923 8.959614 4.439296 5.994597 26 C 5.247963 2.379053 3.625400 2.349960 2.985536 27 C 6.423161 3.629744 2.350004 2.636640 3.581621 28 C 7.600529 4.087295 1.341356 4.023514 4.594074 29 C 7.836419 3.621490 2.352051 4.934753 5.084905 30 C 6.908816 2.348021 3.611056 4.787689 4.681809 31 C 5.576036 1.357956 4.070967 3.677106 3.673990 32 H 7.901704 6.962986 6.645684 4.664754 3.118335 33 H 6.786280 3.493475 4.684742 4.142032 2.136717 34 H 4.132467 4.777557 5.740690 0.974865 3.120206 35 H 2.848920 2.256504 6.239988 3.357744 4.123689 36 H 2.454827 7.190459 10.613781 6.028235 6.752940 37 H 4.430262 8.650611 11.314307 6.529606 7.126760 38 H 6.783469 10.735751 12.618203 7.931702 8.624084 39 H 7.116260 9.705289 9.731704 5.765553 7.346520 40 H 4.906163 7.326046 7.970624 3.600703 5.523436 41 H 6.566389 4.516082 2.597017 2.234491 3.670413 42 H 8.875733 4.510983 2.592018 5.978573 6.048114 43 H 7.343863 2.557696 4.511990 5.757623 5.425967 44 H 4.149655 2.310358 6.075704 3.361128 2.076642 45 H 3.449123 3.824363 6.738936 2.745942 2.037314 46 H 4.226709 4.648146 5.551288 2.575489 5.108345 47 H 3.521469 4.388565 6.639262 3.918506 5.933089 48 H 4.641982 3.486619 4.936547 3.313426 5.221214 6 7 8 9 10 6 N 0.000000 7 N 2.265206 0.000000 8 N 4.326992 6.298639 0.000000 9 N 8.963162 10.974568 7.620740 0.000000 10 C 1.321010 1.357891 5.593117 9.656114 0.000000 11 C 2.205728 1.317770 5.567897 11.123996 2.082087 12 C 2.418196 3.591931 3.337657 9.959328 3.454955 13 C 3.272064 4.321685 2.944291 9.953045 4.222914 14 C 4.572487 5.829139 2.471454 10.029046 5.663965 15 C 5.680081 6.807346 3.164429 10.338908 6.673855 16 C 4.635992 6.352370 1.302427 8.882453 5.892668 17 C 5.885175 7.936160 2.304427 7.762343 7.204352 18 C 5.085421 7.221925 1.375641 6.859408 6.375973 19 C 8.026617 10.107922 6.475116 1.162596 8.811112 20 C 5.437222 7.668855 2.454151 5.392645 6.629236 21 C 6.312533 8.577414 3.722814 4.832259 7.467299 22 C 7.026047 9.267944 4.866389 3.509047 8.056491 23 C 6.971813 9.135952 5.077333 2.592677 7.886984 24 C 6.182815 8.281289 4.238316 3.513031 7.089421 25 C 5.365924 7.508564 2.857684 4.836244 6.420375 26 C 4.015801 4.260424 4.406298 11.285823 4.595103 27 C 4.356893 4.244911 5.177540 11.452773 4.643293 28 C 5.440871 4.805835 6.533416 12.766768 5.489507 29 C 6.146199 5.339267 7.199645 13.853668 6.209577 30 C 5.909944 5.347398 6.670612 13.724917 6.173012 31 C 4.915291 4.834026 5.335646 12.505317 5.420426 32 H 2.098681 2.148338 6.197750 9.299764 1.081124 33 H 3.233185 2.146560 6.075406 12.087197 3.142760 34 H 3.102308 4.806926 1.935240 8.104420 4.176516 35 H 5.074354 6.119488 3.319101 10.931137 6.122858 36 H 6.745051 8.830012 3.347058 7.718436 8.053768 37 H 6.668353 8.912178 4.061911 5.638757 7.862932 38 H 7.843316 10.074614 5.828184 3.484082 8.845192 39 H 6.469868 8.421486 4.882187 3.491910 7.237485 40 H 4.998425 7.006887 2.506862 5.654736 6.018225 41 H 4.117769 4.243323 4.925823 10.643925 4.387624 42 H 7.088793 6.053046 8.276863 14.854357 7.027345 43 H 6.715090 6.067589 7.428273 14.636039 6.969925 44 H 3.253492 3.987819 4.073485 10.907007 4.125934 45 H 2.493585 4.192351 2.731722 9.149896 3.735659 46 H 5.545337 6.777803 2.969565 9.597067 6.505725 47 H 6.583905 7.818528 3.478111 10.542619 7.646846 48 H 6.031321 6.808132 4.165816 11.286750 6.877408 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304538 1.554909 0.000000 14 C 4.747976 2.550052 1.563622 0.000000 15 C 5.799775 3.915493 2.550969 1.532849 0.000000 16 C 5.398743 2.952738 2.506775 1.501490 2.481854 17 C 7.141605 4.730442 4.785788 3.914221 4.695528 18 C 6.566775 4.325495 4.233931 3.664352 4.352326 19 C 10.168194 8.881853 8.869401 8.898392 9.239776 20 C 7.240386 5.290588 5.234921 4.919602 5.472103 21 C 8.214161 6.311568 6.468808 6.131884 6.771943 22 C 9.070767 7.388663 7.531639 7.326851 7.879930 23 C 9.062038 7.593085 7.570545 7.522000 7.913468 24 C 8.184701 6.767002 6.547781 6.575124 6.839300 25 C 7.230972 5.576194 5.297594 5.214803 5.531622 26 C 3.193885 2.500458 1.520115 2.535432 3.005740 27 C 3.505247 3.549005 2.527358 3.634966 3.696361 28 C 4.156275 4.682100 3.803579 4.789684 4.712241 29 C 4.521204 5.038496 4.344063 5.138023 5.153400 30 C 4.278093 4.361758 3.843318 4.427357 4.680956 31 C 3.628839 3.091634 2.556942 3.118303 3.634095 32 H 3.125422 4.440458 5.149216 6.560733 7.512435 33 H 1.080963 2.858887 3.495484 4.821547 5.815237 34 H 4.214438 2.624507 1.921541 2.517782 3.106534 35 H 4.912298 2.756880 2.171562 1.093882 2.160377 36 H 8.065635 5.686019 5.845246 4.953062 5.700535 37 H 8.463638 6.450714 6.754068 6.297734 7.059320 38 H 9.904832 8.243296 8.491568 8.262072 8.867562 39 H 8.432172 7.239343 6.898428 7.053108 7.174394 40 H 6.692741 5.108519 4.589635 4.584203 4.741004 41 H 3.752591 3.784673 2.716768 3.877906 3.845854 42 H 5.346524 6.082810 5.428269 6.192983 6.127206 43 H 4.971330 5.045139 4.692806 5.099409 5.394165 44 H 2.759291 1.091472 2.191803 2.837890 4.246118 45 H 3.315804 1.091662 2.183790 2.738437 4.175344 46 H 5.931479 4.199329 2.760648 2.162454 1.092022 47 H 6.775723 4.719233 3.508390 2.175934 1.093366 48 H 5.771096 4.235982 2.811633 2.171072 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227171 1.371369 0.000000 19 C 7.729221 6.613687 5.696833 0.000000 20 C 3.589507 2.535920 1.466913 4.230061 0.000000 21 C 4.716836 3.035190 2.501109 3.718733 1.401990 22 C 5.971348 4.412310 3.772098 2.452293 2.423571 23 C 6.315940 5.208455 4.266771 1.430084 2.799982 24 C 5.529577 4.940512 3.758802 2.454028 2.423173 25 C 4.145798 3.758320 2.480800 3.721036 1.401736 26 C 3.851058 6.218780 5.724693 10.231707 6.719543 27 C 4.874143 7.224929 6.535431 10.465381 7.335689 28 C 6.135543 8.525106 7.894897 11.801508 8.721242 29 C 6.577769 8.975223 8.533336 12.848344 9.512093 30 C 5.862272 8.192167 7.935021 12.667361 9.052094 31 C 4.509428 6.819346 6.573059 11.425792 7.716591 32 H 6.665961 7.782211 6.864818 8.550836 6.898113 33 H 5.689767 7.585095 7.137676 11.103425 7.959949 34 H 2.467154 4.186728 3.162298 7.043108 3.747514 35 H 2.120443 4.265968 4.329843 9.786931 5.693137 36 H 3.493604 1.080796 2.212834 6.609909 2.938614 37 H 4.823097 2.750183 2.726423 4.587034 2.160781 38 H 6.864264 5.083167 4.650567 2.668669 3.409651 39 H 6.173613 5.880667 4.631055 2.672181 3.408918 40 H 3.759023 4.020634 2.676386 4.598849 2.149727 41 H 4.895930 7.126886 6.261130 9.699887 6.873224 42 H 7.646579 10.047231 9.614117 13.865778 10.585773 43 H 6.504003 8.748084 8.633394 13.560292 9.826048 44 H 3.391619 5.112393 4.976397 9.814958 6.079695 45 H 2.538722 3.853176 3.471783 8.057036 4.408127 46 H 2.756641 4.808637 4.181873 8.534996 5.065042 47 H 2.706456 4.536252 4.425399 9.435384 5.600418 48 H 3.435120 5.728718 5.403598 10.204582 6.512140 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401218 0.000000 25 C 2.415494 2.790307 2.412759 1.386607 0.000000 26 C 7.977717 9.013771 8.973979 7.876645 6.673351 27 C 8.649387 9.548719 9.308943 8.101317 7.027928 28 C 10.035794 10.934076 10.670800 9.443610 8.396099 29 C 10.790292 11.789628 11.654234 10.481777 9.351267 30 C 10.267172 11.368811 11.396594 10.316563 9.094484 31 C 8.909069 10.036481 10.125016 9.094795 7.838762 32 H 7.637395 8.050375 7.774329 7.037861 6.570299 33 H 8.969160 9.909012 9.949160 9.046411 8.012602 34 H 5.062132 5.946278 5.793351 4.685994 3.506282 35 H 6.794983 8.062287 8.387259 7.527013 6.153215 36 H 2.940853 4.260739 5.276837 5.282682 4.283722 37 H 1.085929 2.137002 3.392373 3.874570 3.402976 38 H 2.151541 1.085307 2.155650 3.407179 3.875541 39 H 3.874259 3.407506 2.155069 1.085329 2.151503 40 H 3.395987 3.875034 3.398654 2.147606 1.084772 41 H 8.203454 8.986662 8.614942 7.356406 6.386339 42 H 11.869493 12.856703 12.692650 11.500952 10.393459 43 H 10.994624 12.149101 12.260662 11.226592 9.971187 44 H 7.023094 8.176402 8.499197 7.738008 6.511299 45 H 5.323832 6.427764 6.746657 6.049053 4.863843 46 H 6.429801 7.408241 7.271854 6.102386 4.875183 47 H 6.816378 7.963523 8.094911 7.108485 5.797759 48 H 7.826379 8.919529 8.902307 7.776729 6.499662 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387972 0.000000 29 C 2.824716 2.430121 1.388411 0.000000 30 C 2.443733 2.789181 2.387844 1.391754 0.000000 31 C 1.396327 2.383400 2.729628 2.396938 1.386204 32 H 5.571746 5.487045 6.306013 7.116119 7.182270 33 H 2.989817 3.377491 3.751643 3.807818 3.456924 34 H 3.193767 3.607910 4.995370 5.875807 5.633244 35 H 2.757398 4.045363 5.007738 5.056976 4.096261 36 H 7.272928 8.300255 9.595776 10.015749 9.188112 37 H 8.272608 9.085473 10.457581 11.096819 10.448988 38 H 9.987992 10.565828 11.951534 12.777772 12.312747 39 H 8.109166 8.148842 9.437200 10.568874 10.545635 40 H 5.865029 6.108156 7.455260 8.457953 8.289934 41 H 2.145091 1.082991 2.151099 3.407640 3.872054 42 H 3.909121 3.405643 2.147489 1.084666 2.166724 43 H 3.411419 3.873659 3.386638 2.167076 1.085048 44 H 2.710942 3.937435 4.861393 4.910314 3.989792 45 H 3.451611 4.469094 5.685101 6.099224 5.399145 46 H 3.329092 3.690556 4.798813 5.504720 5.269198 47 H 4.014895 4.757379 5.694857 6.019743 5.451101 48 H 2.667904 3.212597 3.980620 4.301508 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463217 0.000000 33 H 3.023068 4.157386 0.000000 34 H 4.431248 4.799208 4.800054 0.000000 35 H 2.815207 7.094616 4.787516 3.516005 0.000000 36 H 7.817526 8.578229 8.519988 5.223925 5.213507 37 H 9.068573 8.101792 9.159160 5.588519 6.807670 38 H 10.966551 8.792857 10.751092 6.967043 8.935989 39 H 9.400894 7.095901 9.311262 4.981595 8.066601 40 H 7.091125 6.243800 7.425395 2.739045 5.604181 41 H 3.370405 5.085646 3.914830 3.164284 4.529153 42 H 3.392303 7.889336 4.569971 6.930122 6.067631 43 H 2.136290 7.998826 4.033265 6.554382 4.565218 44 H 2.767015 5.160435 2.733223 3.624043 2.602062 45 H 4.082623 4.580858 3.813132 2.537033 3.036809 46 H 4.264402 7.233981 6.100578 2.668737 3.062570 47 H 4.444752 8.478925 6.765426 3.927179 2.525936 48 H 3.092324 7.761349 5.618422 3.761693 2.483246 36 37 38 39 40 36 H 0.000000 37 H 2.330156 0.000000 38 H 4.730956 2.467675 0.000000 39 H 6.296691 4.959804 4.299662 0.000000 40 H 4.747268 4.296781 4.960288 2.483227 0.000000 41 H 8.202107 8.751320 10.024760 7.301897 5.424889 42 H 11.084171 12.181392 13.848955 11.546654 9.480946 43 H 9.694803 11.092273 13.061747 11.508260 9.207590 44 H 6.001952 7.021886 8.977952 8.263994 6.083179 45 H 4.754660 5.406566 7.239308 6.639328 4.575089 46 H 5.824379 6.875309 8.441220 6.322194 3.977064 47 H 5.435250 7.019144 8.906735 7.513785 5.112088 48 H 6.733183 8.117087 9.917782 8.033341 5.644246 41 42 43 44 45 41 H 0.000000 42 H 4.292209 0.000000 43 H 4.956565 2.528134 0.000000 44 H 4.423509 5.905109 4.471748 0.000000 45 H 4.544790 7.154035 6.047066 1.775760 0.000000 46 H 3.528899 6.471446 6.104493 4.764007 4.385190 47 H 4.924777 6.946331 6.032736 4.946477 4.832038 48 H 3.566274 5.209162 4.607174 4.432586 4.734086 46 47 48 46 H 0.000000 47 H 1.777621 0.000000 48 H 1.772246 1.774836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343072 0.0740529 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2716574864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2172957183 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000002 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000046 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000178 -0.000001518 -0.000001694 2 9 0.000000570 -0.000000563 -0.000000787 3 9 0.000000801 0.000001233 0.000000655 4 8 0.000000360 0.000001623 -0.000001144 5 7 0.000000761 0.000000760 0.000002425 6 7 -0.000002007 0.000001886 -0.000001636 7 7 0.000000505 0.000001026 0.000002617 8 7 0.000000022 -0.000000337 0.000000176 9 7 -0.000000881 0.000001242 0.000000675 10 6 0.000000987 0.000000992 0.000001046 11 6 -0.000002222 -0.000001950 0.000000584 12 6 -0.000000803 -0.000002105 -0.000001107 13 6 0.000000268 0.000000603 -0.000000335 14 6 -0.000000180 -0.000002878 -0.000000301 15 6 0.000000814 -0.000000118 0.000000008 16 6 0.000000066 0.000000899 -0.000000854 17 6 -0.000000140 -0.000000496 -0.000000880 18 6 0.000001011 -0.000001430 -0.000000153 19 6 0.000000464 -0.000000456 -0.000000368 20 6 0.000000145 -0.000000854 -0.000000795 21 6 -0.000000822 0.000000564 -0.000000624 22 6 0.000000382 -0.000000997 -0.000000011 23 6 -0.000000762 0.000000586 -0.000000216 24 6 -0.000000624 0.000000993 0.000000685 25 6 -0.000000004 -0.000000557 0.000000614 26 6 0.000000776 0.000000562 -0.000000291 27 6 0.000000484 0.000001270 -0.000000316 28 6 0.000001632 -0.000000419 0.000001307 29 6 0.000000705 0.000000474 0.000000673 30 6 0.000000516 0.000000303 0.000000059 31 6 -0.000000765 -0.000000640 0.000000604 32 1 -0.000001206 0.000001392 0.000001047 33 1 -0.000001027 0.000001104 -0.000000419 34 1 0.000000052 -0.000000840 0.000002279 35 1 -0.000000241 -0.000000228 -0.000000931 36 1 -0.000000919 -0.000001278 -0.000000109 37 1 -0.000001224 -0.000000924 -0.000000511 38 1 -0.000001002 -0.000000427 0.000000213 39 1 0.000000512 0.000000422 0.000000273 40 1 0.000000556 0.000000221 0.000000284 41 1 0.000000630 0.000000717 0.000000366 42 1 0.000000501 0.000000863 -0.000000634 43 1 0.000000047 0.000000032 -0.000000474 44 1 -0.000001006 -0.000000190 -0.000000201 45 1 -0.000000935 -0.000000207 -0.000000283 46 1 0.000001135 0.000000188 -0.000000117 47 1 0.000001091 -0.000000590 -0.000000634 48 1 0.000001162 0.000000047 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 RMS 0.000000930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002400 RMS 0.000000453 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 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 DE= -8.05D-11 DEPred=-2.64D-10 R= 3.05D-01 Trust test= 3.05D-01 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00088 0.00230 0.00283 0.00349 0.00383 Eigenvalues --- 0.00554 0.00767 0.00856 0.01183 0.01363 Eigenvalues --- 0.01578 0.01764 0.01842 0.01988 0.02086 Eigenvalues --- 0.02133 0.02137 0.02147 0.02158 0.02163 Eigenvalues --- 0.02187 0.02200 0.02220 0.02239 0.02278 Eigenvalues --- 0.02311 0.02331 0.02335 0.02390 0.02418 Eigenvalues --- 0.02536 0.02831 0.03524 0.03781 0.04502 Eigenvalues --- 0.04867 0.05035 0.05265 0.05468 0.05523 Eigenvalues --- 0.05561 0.05725 0.05768 0.06954 0.07154 Eigenvalues --- 0.07862 0.07910 0.08183 0.08952 0.11616 Eigenvalues --- 0.12296 0.13159 0.14201 0.15176 0.15421 Eigenvalues --- 0.15622 0.15683 0.15831 0.15955 0.15978 Eigenvalues --- 0.15999 0.16035 0.16101 0.16626 0.16994 Eigenvalues --- 0.18205 0.18782 0.19622 0.19900 0.20825 Eigenvalues --- 0.22077 0.22139 0.22511 0.22801 0.22965 Eigenvalues --- 0.23186 0.23679 0.23860 0.24210 0.24736 Eigenvalues --- 0.25009 0.25263 0.25702 0.26076 0.26426 Eigenvalues --- 0.27272 0.28060 0.29301 0.29708 0.30900 Eigenvalues --- 0.32111 0.32998 0.35355 0.35946 0.36533 Eigenvalues --- 0.37770 0.39140 0.39833 0.40960 0.41537 Eigenvalues --- 0.43069 0.43880 0.44753 0.44910 0.46014 Eigenvalues --- 0.46189 0.46776 0.46988 0.47339 0.47631 Eigenvalues --- 0.48082 0.48563 0.48753 0.49448 0.49563 Eigenvalues --- 0.50085 0.50426 0.51276 0.51469 0.52020 Eigenvalues --- 0.52426 0.53252 0.54603 0.56480 0.58587 Eigenvalues --- 0.59764 0.60731 0.61142 0.61800 0.62908 Eigenvalues --- 0.63151 0.64728 0.66149 0.67422 0.71009 Eigenvalues --- 0.72764 0.77870 1.36450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.20509341D-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= 8.81523688D-04 Quartic linear search produced a step of -0.41877. Iteration 1 RMS(Cart)= 0.00007141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 -0.00000 -0.00000 0.00001 0.00001 3.28635 R2 3.24382 0.00000 -0.00000 0.00000 0.00000 3.24382 R3 2.56617 -0.00000 -0.00000 0.00000 -0.00000 2.56617 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 -0.00000 -0.00001 -0.00001 2.64696 R6 1.84223 0.00000 0.00000 0.00001 0.00001 1.84224 R7 2.54866 -0.00000 -0.00000 -0.00001 -0.00002 2.54865 R8 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00000 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00001 -0.00001 2.56603 R12 2.49023 0.00000 0.00000 0.00001 0.00001 2.49024 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 -0.00000 0.00000 0.00000 2.59959 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19698 R16 2.04303 -0.00000 0.00000 -0.00000 0.00000 2.04303 R17 2.04272 0.00000 -0.00000 0.00002 0.00001 2.04274 R18 2.93835 -0.00000 -0.00000 -0.00000 -0.00001 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 0.00000 -0.00000 -0.00001 -0.00001 2.87259 R23 2.89666 -0.00000 -0.00000 -0.00002 -0.00002 2.89665 R24 2.83740 -0.00000 -0.00000 -0.00001 -0.00001 2.83740 R25 2.06714 0.00000 0.00000 -0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 -0.00000 0.00001 0.00001 2.59152 R30 2.04241 0.00000 -0.00000 0.00001 0.00001 2.04242 R31 2.77206 -0.00000 -0.00000 -0.00001 -0.00001 2.77206 R32 2.70247 -0.00000 0.00000 0.00001 0.00001 2.70248 R33 2.64938 -0.00000 -0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00000 2.64889 R35 2.61865 0.00000 -0.00000 0.00001 0.00001 2.61866 R36 2.05211 0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05094 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00001 -0.00000 2.62030 R41 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 R42 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00001 -0.00001 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00001 2.62372 R48 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00001 0.00001 2.04973 R50 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05045 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 -0.00000 0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 -0.00000 0.00002 0.00002 2.10060 A5 2.26117 -0.00000 -0.00000 -0.00001 -0.00001 2.26116 A6 1.78254 0.00000 0.00000 0.00001 0.00001 1.78255 A7 1.78327 0.00000 -0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 -0.00000 0.00000 0.00000 1.96359 A9 2.01516 -0.00000 -0.00000 -0.00001 -0.00001 2.01515 A10 2.11981 0.00000 0.00000 0.00001 0.00001 2.11982 A11 2.14820 0.00000 -0.00000 -0.00000 -0.00000 2.14819 A12 1.92817 -0.00000 -0.00000 -0.00001 -0.00001 1.92816 A13 2.14362 0.00000 0.00000 0.00001 0.00002 2.14364 A14 2.21139 -0.00000 -0.00000 -0.00001 -0.00001 2.21138 A15 1.94110 0.00000 -0.00000 0.00002 0.00002 1.94112 A16 1.91278 -0.00000 0.00000 -0.00002 -0.00001 1.91276 A17 1.85838 -0.00000 -0.00000 0.00001 0.00001 1.85839 A18 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 0.00000 0.00000 -0.00000 -0.00000 1.91934 A20 1.89994 -0.00000 -0.00000 -0.00001 -0.00001 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00001 -0.00001 1.92147 A22 1.92890 -0.00000 -0.00000 0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 0.00000 1.91484 A25 1.89900 -0.00000 -0.00000 -0.00001 -0.00001 1.89899 A26 1.93037 -0.00000 -0.00000 0.00001 0.00001 1.93038 A27 1.93621 -0.00000 0.00000 -0.00001 -0.00001 1.93620 A28 1.91501 0.00000 -0.00000 -0.00001 -0.00001 1.91500 A29 1.89021 -0.00000 0.00000 -0.00001 -0.00001 1.89021 A30 1.91551 -0.00000 -0.00000 0.00001 0.00001 1.91551 A31 1.91164 0.00000 -0.00000 0.00001 0.00001 1.91165 A32 1.89462 0.00000 0.00000 0.00001 0.00001 1.89463 A33 1.91639 -0.00000 -0.00000 -0.00001 -0.00001 1.91637 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00001 0.00001 1.89182 A38 1.89416 0.00000 0.00000 0.00001 0.00001 1.89417 A39 1.98109 -0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00001 -0.00001 2.14704 A41 2.15505 0.00000 -0.00000 0.00001 0.00001 2.15505 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 -0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 -0.00000 0.00000 2.24383 A45 1.99046 -0.00000 0.00000 -0.00000 0.00000 1.99046 A46 2.08318 0.00000 -0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 -0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 -0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 -0.00000 0.00001 0.00001 2.08006 A54 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 -0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09368 A58 2.09723 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 -0.00000 0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13707 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A77 2.12201 -0.00000 -0.00000 -0.00001 -0.00001 2.12200 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 -0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08527 0.00000 -0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14469 -0.00000 0.00000 -0.00002 -0.00002 3.14467 A85 3.14221 0.00000 0.00001 0.00004 0.00006 3.14227 D1 -0.00079 0.00000 0.00001 -0.00001 0.00000 -0.00079 D2 -3.14069 -0.00000 0.00001 -0.00005 -0.00004 -3.14073 D3 0.00840 -0.00000 -0.00001 -0.00000 -0.00001 0.00839 D4 -3.10463 -0.00000 -0.00001 0.00000 -0.00000 -3.10463 D5 1.18928 0.00000 0.00000 0.00000 0.00000 1.18928 D6 -0.92881 -0.00000 0.00000 0.00001 0.00001 -0.92880 D7 -3.03233 -0.00000 0.00000 -0.00001 -0.00001 -3.03233 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04807 0.00000 -0.00001 0.00004 0.00004 3.04810 D10 -0.01515 -0.00000 -0.00001 -0.00000 -0.00001 -0.01516 D11 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D12 -3.03822 -0.00000 0.00001 -0.00005 -0.00005 -3.03826 D13 0.10632 0.00000 0.00001 -0.00004 -0.00003 0.10630 D14 -1.58721 -0.00000 -0.00001 0.00002 0.00001 -1.58719 D15 2.55587 -0.00000 -0.00001 0.00002 0.00001 2.55589 D16 0.50360 -0.00000 -0.00001 0.00003 0.00002 0.50362 D17 1.42505 -0.00000 -0.00002 0.00007 0.00006 1.42511 D18 -0.71505 -0.00000 -0.00002 0.00008 0.00005 -0.71500 D19 -2.76733 -0.00000 -0.00002 0.00009 0.00007 -2.76726 D20 -0.00606 0.00000 0.00000 -0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 -0.00000 -0.00001 -0.00002 3.12777 D22 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 0.00000 -0.00000 0.00001 0.00001 -3.13628 D24 0.01046 0.00000 0.00001 0.00000 0.00001 0.01047 D25 -3.13422 -0.00000 -0.00000 -0.00001 -0.00001 -3.13424 D26 -0.00714 -0.00000 -0.00000 0.00001 0.00001 -0.00713 D27 3.13275 0.00000 -0.00000 0.00005 0.00005 3.13281 D28 0.01401 -0.00000 -0.00000 -0.00001 -0.00002 0.01399 D29 -3.14046 -0.00000 0.00001 -0.00002 -0.00001 -3.14047 D30 0.88133 0.00000 -0.00003 0.00007 0.00004 0.88137 D31 3.00779 0.00000 -0.00003 0.00007 0.00004 3.00783 D32 -1.16142 -0.00000 -0.00003 0.00007 0.00004 -1.16137 D33 3.01115 0.00000 -0.00003 0.00006 0.00003 3.01119 D34 -1.14557 0.00000 -0.00003 0.00006 0.00003 -1.14554 D35 0.96841 -0.00000 -0.00003 0.00006 0.00004 0.96845 D36 -1.17287 -0.00000 -0.00003 0.00005 0.00002 -1.17285 D37 0.95359 -0.00000 -0.00003 0.00004 0.00002 0.95360 D38 3.06757 -0.00000 -0.00003 0.00005 0.00002 3.06759 D39 -1.02053 -0.00000 0.00000 0.00002 0.00002 -1.02051 D40 1.09889 -0.00000 0.00000 0.00002 0.00002 1.09891 D41 -3.11900 -0.00000 0.00000 0.00002 0.00003 -3.11897 D42 3.14064 -0.00000 0.00000 0.00003 0.00003 3.14067 D43 -1.02313 -0.00000 0.00000 0.00003 0.00003 -1.02310 D44 1.04217 -0.00000 0.00000 0.00003 0.00003 1.04220 D45 1.04568 0.00000 0.00000 0.00003 0.00003 1.04571 D46 -3.11809 0.00000 0.00000 0.00003 0.00003 -3.11806 D47 -1.05279 0.00000 0.00000 0.00003 0.00003 -1.05276 D48 -0.04909 0.00000 -0.00000 0.00002 0.00001 -0.04908 D49 3.13922 0.00000 -0.00000 0.00002 0.00001 3.13923 D50 2.02709 -0.00000 -0.00000 0.00001 0.00000 2.02709 D51 -1.06779 -0.00000 -0.00000 0.00001 0.00000 -1.06779 D52 -2.15167 -0.00000 -0.00000 0.00001 0.00001 -2.15167 D53 1.03663 -0.00000 -0.00000 0.00001 0.00000 1.03664 D54 0.99810 0.00000 -0.00000 -0.00002 -0.00002 0.99808 D55 3.09734 0.00000 -0.00000 -0.00002 -0.00002 3.09732 D56 -1.08689 0.00000 -0.00000 -0.00001 -0.00002 -1.08690 D57 -1.12103 -0.00000 -0.00000 -0.00001 -0.00001 -1.12104 D58 0.97822 -0.00000 -0.00000 -0.00001 -0.00001 0.97821 D59 3.07717 -0.00000 -0.00000 -0.00001 -0.00001 3.07717 D60 3.08378 -0.00000 -0.00000 -0.00003 -0.00003 3.08375 D61 -1.10016 -0.00000 -0.00000 -0.00003 -0.00003 -1.10019 D62 0.99880 -0.00000 -0.00000 -0.00002 -0.00002 0.99877 D63 2.33915 0.00000 -0.00001 0.00002 0.00001 2.33916 D64 -0.80059 -0.00000 -0.00001 -0.00003 -0.00004 -0.80062 D65 -1.81223 0.00000 -0.00001 0.00001 -0.00000 -1.81223 D66 1.33122 -0.00000 -0.00001 -0.00004 -0.00005 1.33117 D67 0.27658 0.00000 -0.00001 0.00002 0.00002 0.27660 D68 -2.86316 -0.00000 -0.00001 -0.00002 -0.00003 -2.86319 D69 -0.01429 0.00000 0.00001 0.00001 0.00002 -0.01427 D70 3.14128 0.00000 -0.00000 0.00001 0.00001 3.14129 D71 3.09599 0.00000 0.00001 0.00000 0.00001 3.09600 D72 -0.03163 -0.00000 -0.00001 0.00001 0.00000 -0.03162 D73 2.84879 -0.00000 -0.00002 -0.00007 -0.00008 2.84871 D74 -0.29226 -0.00000 -0.00001 -0.00005 -0.00007 -0.29232 D75 -0.30744 -0.00000 -0.00000 -0.00007 -0.00008 -0.30752 D76 2.83469 0.00000 -0.00000 -0.00006 -0.00006 2.83464 D77 3.12862 0.00000 0.00000 0.00002 0.00002 3.12864 D78 -0.03687 0.00000 0.00000 0.00005 0.00005 -0.03682 D79 -0.01351 0.00000 0.00000 0.00000 0.00001 -0.01350 D80 3.10418 0.00000 0.00000 0.00003 0.00003 3.10422 D81 -3.13200 -0.00000 -0.00000 -0.00004 -0.00004 -3.13204 D82 0.00313 -0.00000 -0.00000 -0.00001 -0.00001 0.00311 D83 0.01012 -0.00000 -0.00000 -0.00002 -0.00002 0.01010 D84 -3.13794 0.00000 -0.00000 0.00001 0.00000 -3.13793 D85 0.00699 0.00000 -0.00000 0.00002 0.00002 0.00700 D86 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 0.00000 -0.00001 -0.00001 -3.11092 D88 0.01946 -0.00000 0.00000 -0.00002 -0.00002 0.01943 D89 3.14120 -0.00000 -0.00000 -0.00004 -0.00004 3.14116 D90 0.00306 -0.00000 -0.00000 -0.00002 -0.00002 0.00303 D91 0.01073 -0.00000 -0.00000 -0.00003 -0.00003 0.01070 D92 -3.12742 -0.00000 -0.00000 -0.00001 -0.00001 -3.12743 D93 3.13865 0.00000 0.00000 0.00002 0.00003 3.13868 D94 -0.00084 0.00000 0.00000 0.00003 0.00003 -0.00081 D95 -0.00639 0.00000 0.00000 0.00001 0.00001 -0.00638 D96 3.13730 0.00000 0.00000 0.00002 0.00002 3.13731 D97 -0.00028 0.00000 -0.00000 0.00001 0.00001 -0.00026 D98 -3.13533 -0.00000 -0.00000 -0.00001 -0.00001 -3.13535 D99 3.13920 0.00000 0.00000 0.00001 0.00001 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00002 -0.00002 0.00412 D101 -3.09797 -0.00000 -0.00000 -0.00000 -0.00001 -3.09798 D102 0.02883 0.00000 0.00000 0.00001 0.00001 0.02884 D103 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00001 0.00001 3.12607 D105 -0.03498 0.00000 0.00000 0.00001 0.00001 -0.03497 D106 3.09509 -0.00000 0.00000 -0.00002 -0.00002 3.09507 D107 -3.13114 0.00000 0.00000 0.00000 0.00001 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00002 -0.00002 -0.00109 D109 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D110 0.00223 0.00000 0.00000 0.00001 0.00002 0.00225 D111 0.01478 -0.00000 -0.00000 -0.00001 -0.00001 0.01478 D112 -3.12440 0.00000 -0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00001 0.00002 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00001 -0.00001 -0.00186 D116 3.13770 0.00000 0.00000 0.00001 0.00001 3.13771 D117 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 D118 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14155 D119 -3.13949 -0.00000 -0.00000 -0.00003 -0.00003 -3.13952 D120 0.00202 -0.00000 -0.00000 -0.00001 -0.00001 0.00201 D121 3.13170 0.00000 -0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00002 0.00003 0.00146 D123 -0.00981 -0.00000 -0.00000 -0.00002 -0.00002 -0.00982 D124 -3.14007 0.00000 0.00000 0.00001 0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.049940D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998046 7.959887 6.679547 2 9 0 -2.064823 10.775493 2.823098 3 9 0 2.419947 9.554898 0.018248 4 8 0 1.044875 8.400260 4.454219 5 7 0 1.092580 11.115127 5.123263 6 7 0 2.056568 10.808965 6.015420 7 7 0 2.800273 12.354024 4.535278 8 7 0 -0.522646 7.364108 6.467388 9 7 0 3.819485 4.317075 11.938854 10 6 0 3.054261 11.580143 5.621766 11 6 0 1.557177 12.026618 4.245353 12 6 0 -0.153799 10.397586 5.125047 13 6 0 -0.095274 9.165655 4.178130 14 6 0 -1.388785 8.304614 4.352360 15 6 0 -1.360910 7.081287 3.429164 16 6 0 -1.512502 7.859439 5.780988 17 6 0 -2.201522 7.289069 8.044139 18 6 0 -0.883928 7.042000 7.755065 19 6 0 3.024869 4.784658 11.230632 20 6 0 0.118473 6.472640 8.662172 21 6 0 -0.083103 6.450266 10.049416 22 6 0 0.864708 5.895781 10.894675 23 6 0 2.044279 5.357230 10.361289 24 6 0 2.260969 5.385348 8.977214 25 6 0 1.304576 5.938856 8.139591 26 6 0 0.032438 9.655112 2.744651 27 6 0 1.175293 9.360358 2.002059 28 6 0 1.310898 9.852724 0.711461 29 6 0 0.338034 10.644892 0.116734 30 6 0 -0.807265 10.946645 0.847636 31 6 0 -0.939667 10.451119 2.135458 32 1 0 4.000662 11.588946 6.144334 33 1 0 0.960390 12.413177 3.431157 34 1 0 0.909700 8.007528 5.336184 35 1 0 -2.252687 8.928857 4.106243 36 1 0 -2.738910 7.090531 8.960613 37 1 0 -0.979769 6.890299 10.475568 38 1 0 0.707546 5.883481 11.968475 39 1 0 3.177350 4.970855 8.569309 40 1 0 1.464380 5.958113 7.066827 41 1 0 1.957821 8.757726 2.446303 42 1 0 0.481269 11.014276 -0.892993 43 1 0 -1.600099 11.561047 0.433800 44 1 0 -0.963086 11.068992 4.832499 45 1 0 -0.321117 10.070155 6.152917 46 1 0 -0.468285 6.485577 3.631307 47 1 0 -2.245082 6.457278 3.585054 48 1 0 -1.336877 7.394295 2.382047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865259 0.000000 3 F 8.733362 5.428646 0.000000 4 O 4.635863 4.239400 4.785588 0.000000 5 N 5.395441 3.921135 5.500672 2.796497 0.000000 6 N 5.840157 5.213243 6.137654 3.043474 1.348685 7 N 7.584644 5.393744 5.327599 4.326689 2.190161 8 N 2.554911 5.224625 7.419556 2.753830 4.299508 9 N 9.349284 12.626688 13.095585 8.966082 10.005088 10 C 7.131309 5.889399 5.991943 3.938585 2.076761 11 C 6.573710 4.087420 4.972140 3.668317 1.348107 12 C 4.055686 3.015592 5.780457 2.424076 1.438169 13 C 4.017095 2.882154 4.876726 1.400712 2.470772 14 C 2.850325 2.983440 5.903743 2.437668 3.827591 15 C 3.743947 3.809196 5.661094 2.928861 5.016119 16 C 1.739063 4.190172 7.179687 2.931378 4.221204 17 C 1.716554 6.279579 9.534510 4.966021 5.832782 18 C 2.543374 6.297442 8.780010 4.057183 5.236728 19 C 8.189626 11.510070 12.199946 7.931755 9.006028 20 C 3.981883 7.574702 9.461211 4.720255 5.918230 21 C 4.704452 8.651848 10.794829 6.031670 6.885503 22 C 6.078545 9.876442 11.580353 6.912623 7.784773 23 C 6.764178 10.152174 11.168708 6.719548 7.841941 24 C 6.290053 9.254150 9.882990 5.570105 7.003459 25 C 4.972811 7.937947 8.959689 4.439361 5.994744 26 C 5.247954 2.379057 3.625399 2.349958 2.985521 27 C 6.423159 3.629747 2.350004 2.636643 3.581615 28 C 7.600519 4.087298 1.341355 4.023513 4.594053 29 C 7.836402 3.621490 2.352052 4.934751 5.084859 30 C 6.908794 2.348019 3.611059 4.787687 4.681750 31 C 5.576012 1.357956 4.070969 3.677102 3.673951 32 H 7.901800 6.962931 6.645670 4.664857 3.118337 33 H 6.786239 3.493373 4.684871 4.142137 2.136733 34 H 4.132478 4.777554 5.740700 0.974871 3.120249 35 H 2.848922 2.256506 6.239963 3.357740 4.123702 36 H 2.454831 7.190440 10.613803 6.028268 6.752995 37 H 4.430264 8.650571 11.314314 6.529611 7.126779 38 H 6.783482 10.735722 12.618222 7.931709 8.624111 39 H 7.116251 9.705315 9.731791 5.765608 7.346671 40 H 4.906152 7.326094 7.970724 3.600804 5.523628 41 H 6.566393 4.516085 2.597017 2.234497 3.670435 42 H 8.875713 4.510979 2.592030 5.978579 6.048074 43 H 7.343838 2.557696 4.511993 5.757623 5.425903 44 H 4.149601 2.310337 6.075722 3.361121 2.076640 45 H 3.449133 3.824357 6.738923 2.745917 2.037325 46 H 4.226706 4.648173 5.551289 2.575432 5.108323 47 H 3.521459 4.388628 6.639266 3.918474 5.933096 48 H 4.641970 3.486679 4.936545 3.313398 5.221218 6 7 8 9 10 6 N 0.000000 7 N 2.265198 0.000000 8 N 4.327084 6.298737 0.000000 9 N 8.963235 10.974710 7.620725 0.000000 10 C 1.321011 1.357887 5.593236 9.656258 0.000000 11 C 2.205721 1.317778 5.567953 11.124075 2.082093 12 C 2.418206 3.591938 3.337651 9.959295 3.454970 13 C 3.272083 4.321740 2.944303 9.953035 4.222962 14 C 4.572527 5.829184 2.471455 10.029029 5.664022 15 C 5.680093 6.807399 3.164408 10.338867 6.673900 16 C 4.636046 6.352410 1.302426 8.882440 5.892734 17 C 5.885295 7.936235 2.304431 7.762350 7.204475 18 C 5.085558 7.222046 1.375642 6.859402 6.376130 19 C 8.026726 10.108091 6.475101 1.162594 8.811292 20 C 5.437391 7.669027 2.454145 5.392643 6.629442 21 C 6.312652 8.577525 3.722799 4.832253 7.467448 22 C 7.026168 9.268076 4.866375 3.509035 8.056654 23 C 6.971954 9.136140 5.077316 2.592679 7.887192 24 C 6.183011 8.281551 4.238306 3.513045 7.089699 25 C 5.366149 7.508832 2.857682 4.836252 6.420667 26 C 4.015770 4.260444 4.406311 11.285819 4.595100 27 C 4.356853 4.244973 5.177564 11.452788 4.643301 28 C 5.440809 4.805863 6.533436 12.766784 5.489480 29 C 6.146119 5.339222 7.199661 13.853674 6.209506 30 C 5.909864 5.347313 6.670621 13.724909 6.172926 31 C 4.915240 4.833977 5.335649 12.505302 5.420378 32 H 2.098688 2.148333 6.197897 9.299967 1.081124 33 H 3.233190 2.146568 6.075458 12.087274 3.142771 34 H 3.102373 4.807051 1.935259 8.104415 4.176634 35 H 5.074391 6.119497 3.319109 10.931129 6.122893 36 H 6.745185 8.830090 3.347065 7.718453 8.053902 37 H 6.668449 8.912242 4.061892 5.638752 7.863042 38 H 7.843412 10.074713 5.828172 3.484059 8.845323 39 H 6.470087 8.421803 4.882182 3.491933 7.237807 40 H 4.998690 7.007212 2.506875 5.654748 6.018566 41 H 4.117758 4.243454 4.925851 10.643951 4.387685 42 H 7.088715 6.053002 8.276882 14.854376 7.027273 43 H 6.715007 6.067471 7.428282 14.636026 6.969822 44 H 3.253494 3.987795 4.073452 10.906954 4.125929 45 H 2.493618 4.192360 2.731702 9.149840 3.735687 46 H 5.545319 6.777854 2.969533 9.597016 6.505756 47 H 6.583923 7.818577 3.478070 10.542552 7.646893 48 H 6.031321 6.808181 4.165801 11.286714 6.877441 11 12 13 14 15 11 C 0.000000 12 C 2.520922 0.000000 13 C 3.304576 1.554906 0.000000 14 C 4.747995 2.550053 1.563624 0.000000 15 C 5.799801 3.915479 2.550956 1.532839 0.000000 16 C 5.398748 2.952715 2.506769 1.501487 2.481849 17 C 7.141636 4.730449 4.785800 3.914218 4.695508 18 C 6.566847 4.325510 4.233952 3.664351 4.352295 19 C 10.168296 8.881839 8.869398 8.898374 9.239722 20 C 7.240499 5.290613 5.234945 4.919597 5.472056 21 C 8.214217 6.311556 6.468809 6.131872 6.771906 22 C 9.070841 7.388654 7.531641 7.326840 7.879889 23 C 9.062157 7.593087 7.570552 7.521983 7.913409 24 C 8.184882 6.767040 6.547810 6.575112 6.839231 25 C 7.231165 5.576254 5.297640 5.214798 5.531554 26 C 3.193896 2.500447 1.520111 2.535438 3.005753 27 C 3.505302 3.548997 2.527357 3.634970 3.696366 28 C 4.156304 4.682089 3.803574 4.789685 4.712254 29 C 4.521169 5.038478 4.344057 5.138029 5.153434 30 C 4.278015 4.361735 3.843312 4.427368 4.681005 31 C 3.628785 3.091617 2.556937 3.118308 3.634128 32 H 3.125428 4.440476 5.149270 6.560804 7.512496 33 H 1.080971 2.858896 3.495539 4.821569 5.815281 34 H 4.214525 2.624498 1.921541 2.517778 3.106496 35 H 4.912284 2.756893 2.171560 1.093883 2.160374 36 H 8.065668 5.686034 5.845263 4.953063 5.700518 37 H 8.463655 6.450687 6.754059 6.297718 7.059288 38 H 9.904878 8.243274 8.491564 8.262063 8.867529 39 H 8.432398 7.239400 6.898469 7.053098 7.174316 40 H 6.692987 5.108613 4.589708 4.584206 4.740925 41 H 3.752699 3.784673 2.716768 3.877904 3.845834 42 H 5.346495 6.082797 5.428267 6.192988 6.127240 43 H 4.971225 5.045118 4.692803 5.099424 5.394225 44 H 2.759259 1.091474 2.191801 2.837877 4.246105 45 H 3.315801 1.091661 2.183783 2.738441 4.175324 46 H 5.931499 4.199283 2.760611 2.162437 1.092021 47 H 6.775744 4.719224 3.508378 2.175925 1.093366 48 H 5.771124 4.235975 2.811620 2.171062 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433501 0.000000 18 C 2.227171 1.371372 0.000000 19 C 7.729207 6.613697 5.696829 0.000000 20 C 3.589500 2.535921 1.466909 4.230061 0.000000 21 C 4.716824 3.035198 2.501103 3.718738 1.401991 22 C 5.971338 4.412321 3.772095 2.452296 2.423572 23 C 6.315925 5.208456 4.266762 1.430088 2.799977 24 C 5.529564 4.940507 3.758793 2.454030 2.423169 25 C 4.145790 3.758312 2.480794 3.721037 1.401734 26 C 3.851054 6.218786 5.724711 10.231708 6.719567 27 C 4.874146 7.224946 6.535460 10.465397 7.335727 28 C 6.135542 8.525116 7.894922 11.801524 8.721276 29 C 6.577766 8.975224 8.533353 12.848353 9.512119 30 C 5.862266 8.192159 7.935030 12.667358 9.052110 31 C 4.509416 6.819337 6.573064 11.425783 7.716602 32 H 6.666050 7.782371 6.865012 8.551079 6.898369 33 H 5.689765 7.585102 7.137732 11.103522 7.960045 34 H 2.467153 4.186754 3.162330 7.043107 3.747548 35 H 2.120448 4.265976 4.329853 9.786925 5.693144 36 H 3.493611 1.080800 2.212840 6.609931 2.938621 37 H 4.823082 2.750190 2.726415 4.587044 2.160782 38 H 6.864257 5.083185 4.650568 2.668672 3.409656 39 H 6.173602 5.880662 4.631049 2.672183 3.408917 40 H 3.759022 4.020624 2.676384 4.598848 2.149728 41 H 4.895935 7.126911 6.261166 9.699912 6.873270 42 H 7.646577 10.047232 9.614137 13.865797 10.585804 43 H 6.503998 8.748072 8.633400 13.560286 9.826061 44 H 3.391567 5.112356 4.976376 9.814925 6.079689 45 H 2.538700 3.853191 3.471794 8.057003 4.408142 46 H 2.756631 4.808617 4.181835 8.534928 5.064984 47 H 2.706446 4.536211 4.425339 9.435301 5.600335 48 H 3.435113 5.728697 5.403573 10.204534 6.512102 21 22 23 24 25 21 C 0.000000 22 C 1.385735 0.000000 23 C 2.412001 1.402115 0.000000 24 C 2.788968 2.426261 1.401217 0.000000 25 C 2.415496 2.790309 2.412756 1.386604 0.000000 26 C 7.977717 9.013774 8.973988 7.876679 6.673400 27 C 8.649401 9.548737 9.308969 8.101369 7.027993 28 C 10.035805 10.934091 10.670825 9.443663 8.396162 29 C 10.790293 11.789633 11.654251 10.481822 9.351322 30 C 10.267161 11.368805 11.396599 10.316595 9.094528 31 C 8.909055 10.036471 10.125016 9.094819 7.838798 32 H 7.637594 8.050595 7.774602 7.038208 6.570651 33 H 8.969199 9.909072 9.949268 9.046581 8.012780 34 H 5.062142 5.946286 5.793361 4.686028 3.506340 35 H 6.794984 8.062289 8.387255 7.527012 6.153220 36 H 2.940875 4.260761 5.276848 5.282681 4.283715 37 H 1.085931 2.137011 3.392379 3.874575 3.402979 38 H 2.151548 1.085310 2.155654 3.407184 3.875547 39 H 3.874265 3.407511 2.155070 1.085332 2.151503 40 H 3.395990 3.875037 3.398650 2.147602 1.084772 41 H 8.203479 8.986691 8.614978 7.356469 6.386414 42 H 11.869499 12.856715 12.692677 11.501007 10.393522 43 H 10.994609 12.149091 12.260664 11.226621 9.971227 44 H 7.023050 8.176364 8.499177 7.738024 6.511332 45 H 5.323810 6.427740 6.746641 6.049069 4.863885 46 H 6.429754 7.408188 7.271782 6.102300 4.875097 47 H 6.816317 7.963456 8.094818 7.108370 5.797641 48 H 7.826346 8.919494 8.902256 7.776671 6.499607 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387969 0.000000 29 C 2.824713 2.430119 1.388414 0.000000 30 C 2.443733 2.789182 2.387849 1.391756 0.000000 31 C 1.396328 2.383402 2.729631 2.396938 1.386204 32 H 5.571746 5.487053 6.305982 7.116041 7.182181 33 H 2.989868 3.377604 3.751736 3.807829 3.456863 34 H 3.193769 3.607919 4.995375 5.875810 5.633245 35 H 2.757385 4.045346 5.007716 5.056955 4.096246 36 H 7.272938 8.300275 9.595790 10.015751 9.188105 37 H 8.272595 9.085474 10.457577 11.096802 10.448961 38 H 9.987987 10.565836 11.951539 12.777767 12.312731 39 H 8.109215 8.148910 9.437271 10.568937 10.545685 40 H 5.865105 6.108250 7.455350 8.458034 8.290004 41 H 2.145091 1.082991 2.151095 3.407638 3.872055 42 H 3.909122 3.405648 2.147500 1.084670 2.166721 43 H 3.411421 3.873663 3.386644 2.167079 1.085050 44 H 2.710947 3.937446 4.861406 4.910317 3.989785 45 H 3.451599 4.469080 5.685086 6.099206 5.399128 46 H 3.329089 3.690550 4.798820 5.504750 5.269237 47 H 4.014911 4.757385 5.694874 6.019788 5.451165 48 H 2.667920 3.212599 3.980634 4.301552 3.905649 31 32 33 34 35 31 C 0.000000 32 H 6.463171 0.000000 33 H 3.023032 4.157396 0.000000 34 H 4.431246 4.799345 4.800150 0.000000 35 H 2.815190 7.094664 4.787493 3.516005 0.000000 36 H 7.817517 8.578403 8.519992 5.223957 5.213518 37 H 9.068544 8.101949 9.159155 5.588521 6.807668 38 H 10.966533 8.793040 10.751123 6.967046 8.935993 39 H 9.400934 7.096301 9.311481 4.981638 8.066600 40 H 7.091188 6.244197 7.425628 2.739141 5.604191 41 H 3.370406 5.085709 3.914988 3.164295 4.529135 42 H 3.392303 7.889254 4.569984 6.930132 6.067606 43 H 2.136293 7.998718 4.033159 6.554384 4.565209 44 H 2.767011 5.160431 2.733194 3.624030 2.602057 45 H 4.082611 4.580892 3.813134 2.537005 3.036840 46 H 4.264421 7.234029 6.100624 2.668667 3.062559 47 H 4.444795 8.478988 6.765461 3.927134 2.525945 48 H 3.092370 7.761393 5.618473 3.761661 2.483231 36 37 38 39 40 36 H 0.000000 37 H 2.330184 0.000000 38 H 4.730989 2.467688 0.000000 39 H 6.296688 4.959812 4.299668 0.000000 40 H 4.747256 4.296784 4.960294 2.483223 0.000000 41 H 8.202137 8.751332 10.024780 7.301975 5.424994 42 H 11.084173 12.181379 13.848957 11.546729 9.481035 43 H 9.694789 11.092240 13.061726 11.508308 9.207656 44 H 6.001919 7.021822 8.977900 8.264033 6.083247 45 H 4.754686 5.406535 7.239274 6.639358 4.575163 46 H 5.824364 6.875269 8.441177 6.322096 3.976960 47 H 5.435210 7.019096 8.906683 7.513655 5.111948 48 H 6.733165 8.117058 9.917753 8.033276 5.644185 41 42 43 44 45 41 H 0.000000 42 H 4.292217 0.000000 43 H 4.956568 2.528127 0.000000 44 H 4.423526 5.905117 4.471739 0.000000 45 H 4.544779 7.154022 6.047053 1.775755 0.000000 46 H 3.528865 6.471480 6.104543 4.763968 4.385131 47 H 4.924754 6.946375 6.032815 4.946468 4.832022 48 H 3.566246 5.209203 4.607251 4.432588 4.734074 46 47 48 46 H 0.000000 47 H 1.777624 0.000000 48 H 1.772251 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343062 0.0740522 0.0660918 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2671111016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2127496081 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000000 0.000006 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001726 -0.000001126 -0.000001176 2 9 0.000000398 -0.000001472 -0.000000498 3 9 0.000001432 0.000000803 0.000000470 4 8 0.000001708 -0.000003375 0.000004493 5 7 -0.000004963 -0.000000176 -0.000003713 6 7 0.000000785 -0.000001984 0.000005662 7 7 -0.000005254 0.000001187 -0.000002701 8 7 -0.000000010 -0.000002079 -0.000000688 9 7 0.000001921 -0.000001897 0.000001986 10 6 -0.000002382 0.000000815 0.000000646 11 6 0.000003224 0.000004272 -0.000000889 12 6 -0.000001281 0.000002256 0.000000282 13 6 0.000001231 0.000003096 0.000001015 14 6 0.000002363 0.000004519 0.000000330 15 6 0.000000999 -0.000002334 -0.000001258 16 6 -0.000004882 -0.000001469 -0.000000352 17 6 0.000000953 -0.000002248 0.000000101 18 6 -0.000002958 0.000001626 -0.000001323 19 6 -0.000005044 0.000004401 -0.000002421 20 6 -0.000000319 0.000000719 0.000002205 21 6 -0.000000107 -0.000003310 0.000000410 22 6 -0.000000815 0.000000607 -0.000000539 23 6 0.000001151 -0.000001251 0.000002261 24 6 0.000001847 -0.000001500 0.000000408 25 6 0.000001568 0.000000960 -0.000000894 26 6 -0.000001380 0.000000228 -0.000001686 27 6 0.000000155 -0.000000542 0.000000989 28 6 -0.000000304 0.000003185 -0.000001693 29 6 -0.000000274 0.000000601 -0.000000754 30 6 0.000000577 -0.000001348 -0.000001233 31 6 0.000000840 0.000001536 0.000000328 32 1 -0.000001453 0.000000277 0.000001114 33 1 0.000001405 -0.000002165 0.000004156 34 1 0.000001416 0.000001383 -0.000002599 35 1 -0.000000506 -0.000000794 0.000000033 36 1 0.000000697 -0.000000999 -0.000002590 37 1 0.000000461 -0.000000350 -0.000000606 38 1 -0.000000636 -0.000000259 -0.000001627 39 1 -0.000001004 0.000001628 0.000001219 40 1 -0.000000166 0.000000160 0.000000341 41 1 0.000000874 0.000000902 0.000000741 42 1 0.000001592 0.000000041 0.000001996 43 1 0.000001163 -0.000000647 0.000000193 44 1 0.000000173 -0.000001024 0.000000080 45 1 0.000000160 -0.000000115 0.000000816 46 1 0.000000765 -0.000000858 -0.000001227 47 1 0.000001059 -0.000000966 -0.000001403 48 1 0.000001095 -0.000000915 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005662 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005234 RMS 0.000001049 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 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= 6.19D-10 DEPred=-3.05D-10 R=-2.03D+00 Trust test=-2.03D+00 RLast= 3.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00149 0.00219 0.00300 0.00335 0.00379 Eigenvalues --- 0.00537 0.00783 0.00882 0.01083 0.01530 Eigenvalues --- 0.01776 0.01823 0.01897 0.01987 0.02109 Eigenvalues --- 0.02133 0.02141 0.02147 0.02162 0.02165 Eigenvalues --- 0.02193 0.02211 0.02235 0.02253 0.02289 Eigenvalues --- 0.02314 0.02331 0.02335 0.02368 0.02403 Eigenvalues --- 0.02541 0.02929 0.03532 0.04003 0.04576 Eigenvalues --- 0.04970 0.05102 0.05290 0.05459 0.05519 Eigenvalues --- 0.05598 0.05728 0.05766 0.07020 0.07207 Eigenvalues --- 0.07788 0.07908 0.08289 0.09072 0.11548 Eigenvalues --- 0.12224 0.13923 0.14478 0.15220 0.15433 Eigenvalues --- 0.15638 0.15759 0.15861 0.15955 0.15989 Eigenvalues --- 0.16031 0.16051 0.16110 0.16545 0.16955 Eigenvalues --- 0.18843 0.19357 0.19658 0.20315 0.20863 Eigenvalues --- 0.22059 0.22089 0.22565 0.22758 0.23104 Eigenvalues --- 0.23333 0.23733 0.24005 0.24227 0.24811 Eigenvalues --- 0.25000 0.25247 0.25510 0.25973 0.26929 Eigenvalues --- 0.27706 0.28323 0.29506 0.29936 0.31131 Eigenvalues --- 0.32006 0.32935 0.35231 0.36043 0.37602 Eigenvalues --- 0.37637 0.38723 0.39811 0.40871 0.41508 Eigenvalues --- 0.43230 0.44063 0.44572 0.44968 0.45983 Eigenvalues --- 0.46418 0.46822 0.46960 0.47481 0.47526 Eigenvalues --- 0.47927 0.48703 0.48825 0.49302 0.49399 Eigenvalues --- 0.50034 0.50493 0.51266 0.51452 0.52186 Eigenvalues --- 0.52413 0.53186 0.54451 0.56460 0.58638 Eigenvalues --- 0.59774 0.60806 0.61070 0.61897 0.62882 Eigenvalues --- 0.63265 0.64735 0.66130 0.67339 0.70654 Eigenvalues --- 0.72810 0.77849 1.36785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.10879500D-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= 1.48746076D-03 Quartic linear search produced a step of -0.73776. Iteration 1 RMS(Cart)= 0.00012263 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 3.28635 -0.00000 -0.00000 -0.00000 -0.00001 3.28634 R2 3.24382 0.00000 -0.00000 0.00000 -0.00000 3.24382 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64696 0.00000 0.00000 0.00000 0.00001 2.64697 R6 1.84224 -0.00000 -0.00001 0.00001 0.00000 1.84224 R7 2.54865 0.00000 0.00001 -0.00001 0.00001 2.54865 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 -0.00001 0.00000 -0.00001 2.71774 R10 2.49635 0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00001 -0.00000 0.00001 2.56604 R12 2.49024 -0.00001 -0.00001 0.00001 -0.00000 2.49024 R13 2.46123 0.00000 0.00000 0.00001 0.00001 2.46124 R14 2.59959 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19698 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04274 -0.00000 -0.00001 -0.00000 -0.00001 2.04272 R18 2.93835 0.00000 0.00000 0.00000 0.00001 2.93835 R19 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 -0.00000 0.00000 -0.00000 2.95482 R22 2.87259 0.00000 0.00000 0.00000 0.00001 2.87260 R23 2.89665 0.00000 0.00001 0.00000 0.00001 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00001 2.83740 R25 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59152 -0.00000 -0.00000 -0.00001 -0.00001 2.59151 R30 2.04242 -0.00000 -0.00001 -0.00000 -0.00001 2.04241 R31 2.77206 0.00000 0.00001 -0.00000 0.00000 2.77206 R32 2.70248 -0.00000 -0.00001 -0.00001 -0.00001 2.70246 R33 2.64938 -0.00000 -0.00000 -0.00001 -0.00001 2.64937 R34 2.64889 0.00000 0.00000 -0.00000 0.00000 2.64889 R35 2.61866 -0.00000 -0.00001 -0.00000 -0.00001 2.61865 R36 2.05211 -0.00000 -0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 -0.00000 -0.00001 2.64961 R38 2.05094 -0.00000 -0.00000 -0.00000 -0.00001 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R40 2.62030 0.00000 0.00000 -0.00000 0.00000 2.62031 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00001 2.05097 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00001 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 0.00000 -0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R49 2.04973 -0.00000 -0.00001 -0.00000 -0.00001 2.04972 R50 2.61955 0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 -0.00000 -0.00000 -0.00000 1.91552 A4 2.10060 -0.00000 -0.00001 0.00000 -0.00001 2.10059 A5 2.26116 0.00000 0.00001 0.00000 0.00001 2.26117 A6 1.78255 -0.00000 -0.00001 0.00001 -0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00001 1.78327 A8 1.96359 0.00000 -0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00001 -0.00000 0.00000 2.01515 A10 2.11982 -0.00000 -0.00001 0.00001 -0.00000 2.11981 A11 2.14819 -0.00000 0.00000 -0.00000 -0.00000 2.14819 A12 1.92816 0.00000 0.00001 0.00000 0.00001 1.92817 A13 2.14364 -0.00000 -0.00001 0.00000 -0.00001 2.14363 A14 2.21138 0.00000 0.00001 -0.00001 0.00000 2.21138 A15 1.94112 -0.00000 -0.00001 -0.00001 -0.00002 1.94110 A16 1.91276 0.00000 0.00001 0.00001 0.00002 1.91278 A17 1.85839 0.00000 -0.00001 -0.00000 -0.00001 1.85838 A18 1.93055 0.00000 0.00000 -0.00000 -0.00000 1.93055 A19 1.91934 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00001 -0.00000 0.00001 1.89994 A21 1.92147 -0.00000 0.00001 -0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00001 -0.00001 1.92889 A23 1.86861 0.00000 -0.00000 0.00001 0.00001 1.86862 A24 1.91484 0.00000 -0.00000 0.00000 -0.00000 1.91484 A25 1.89899 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 -0.00000 -0.00001 -0.00000 -0.00001 1.93037 A27 1.93620 0.00000 0.00001 0.00000 0.00001 1.93621 A28 1.91500 0.00000 0.00000 -0.00000 0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00001 1.89021 A30 1.91551 -0.00000 -0.00000 -0.00000 -0.00001 1.91550 A31 1.91165 -0.00000 -0.00000 0.00000 -0.00000 1.91165 A32 1.89463 0.00000 -0.00001 -0.00000 -0.00001 1.89462 A33 1.91637 0.00000 0.00001 -0.00000 0.00001 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00001 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00001 1.89181 A38 1.89417 -0.00000 -0.00001 0.00000 -0.00001 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14704 0.00000 0.00001 0.00000 0.00001 2.14705 A41 2.15505 -0.00000 -0.00001 0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 -0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 -0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00001 0.00001 2.08319 A47 2.20946 -0.00000 -0.00000 -0.00001 -0.00001 2.20945 A48 2.11744 0.00000 0.00000 -0.00001 -0.00001 2.11743 A49 2.08919 0.00000 0.00000 0.00001 0.00001 2.08920 A50 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07655 A51 2.10784 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A53 2.08006 -0.00000 -0.00000 0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 -0.00000 0.00000 2.09101 A55 2.10481 -0.00000 -0.00000 0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 -0.00000 0.00001 0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 -0.00001 0.00000 -0.00001 2.09500 A77 2.12200 0.00000 0.00001 -0.00000 0.00001 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 -0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.14467 0.00000 0.00001 -0.00000 0.00001 3.14468 A85 3.14227 -0.00000 -0.00004 -0.00001 -0.00005 3.14222 D1 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D2 -3.14073 0.00000 0.00003 -0.00003 -0.00000 -3.14074 D3 0.00839 0.00000 0.00001 0.00000 0.00001 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00001 -0.00001 -3.10464 D5 1.18928 -0.00000 -0.00000 0.00003 0.00003 1.18931 D6 -0.92880 -0.00000 -0.00000 0.00003 0.00003 -0.92877 D7 -3.03233 0.00000 0.00000 0.00004 0.00004 -3.03229 D8 0.01233 -0.00000 -0.00000 0.00000 -0.00000 0.01233 D9 3.04810 -0.00000 -0.00003 -0.00002 -0.00005 3.04806 D10 -0.01516 0.00000 0.00001 -0.00000 0.00000 -0.01516 D11 3.12940 -0.00000 -0.00001 -0.00000 -0.00001 3.12939 D12 -3.03826 0.00000 0.00003 0.00002 0.00005 -3.03821 D13 0.10630 0.00000 0.00002 0.00002 0.00004 0.10634 D14 -1.58719 -0.00000 -0.00001 -0.00008 -0.00009 -1.58728 D15 2.55589 0.00000 -0.00001 -0.00008 -0.00009 2.55580 D16 0.50362 -0.00000 -0.00002 -0.00008 -0.00010 0.50352 D17 1.42511 -0.00000 -0.00004 -0.00010 -0.00014 1.42496 D18 -0.71500 -0.00000 -0.00004 -0.00010 -0.00014 -0.71514 D19 -2.76726 -0.00000 -0.00005 -0.00011 -0.00016 -2.76742 D20 -0.00606 0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D21 3.12777 0.00000 0.00001 0.00000 0.00001 3.12778 D22 -0.00260 0.00000 0.00000 -0.00000 0.00000 -0.00259 D23 -3.13628 -0.00000 -0.00001 -0.00000 -0.00001 -3.13629 D24 0.01047 -0.00000 -0.00000 0.00000 -0.00000 0.01046 D25 -3.13424 0.00000 0.00001 0.00000 0.00001 -3.13422 D26 -0.00713 -0.00000 -0.00001 0.00000 -0.00001 -0.00714 D27 3.13281 -0.00000 -0.00004 0.00003 -0.00001 3.13280 D28 0.01399 0.00000 0.00001 -0.00000 0.00001 0.01400 D29 -3.14047 0.00000 0.00001 0.00001 0.00002 -3.14045 D30 0.88137 -0.00000 -0.00003 -0.00008 -0.00011 0.88126 D31 3.00783 0.00000 -0.00003 -0.00009 -0.00011 3.00771 D32 -1.16137 -0.00000 -0.00003 -0.00009 -0.00012 -1.16149 D33 3.01119 -0.00000 -0.00003 -0.00007 -0.00010 3.01109 D34 -1.14554 0.00000 -0.00002 -0.00008 -0.00010 -1.14564 D35 0.96845 -0.00000 -0.00003 -0.00008 -0.00011 0.96833 D36 -1.17285 0.00000 -0.00002 -0.00007 -0.00009 -1.17294 D37 0.95360 0.00000 -0.00001 -0.00008 -0.00009 0.95351 D38 3.06759 -0.00000 -0.00002 -0.00008 -0.00010 3.06749 D39 -1.02051 -0.00000 -0.00002 -0.00002 -0.00004 -1.02054 D40 1.09891 -0.00000 -0.00002 -0.00002 -0.00004 1.09887 D41 -3.11897 -0.00000 -0.00002 -0.00003 -0.00005 -3.11902 D42 3.14067 -0.00000 -0.00002 -0.00002 -0.00004 3.14063 D43 -1.02310 -0.00000 -0.00002 -0.00002 -0.00004 -1.02314 D44 1.04220 -0.00000 -0.00002 -0.00002 -0.00005 1.04216 D45 1.04571 -0.00000 -0.00002 -0.00002 -0.00004 1.04567 D46 -3.11806 -0.00000 -0.00002 -0.00002 -0.00004 -3.11810 D47 -1.05276 -0.00000 -0.00003 -0.00002 -0.00005 -1.05280 D48 -0.04908 -0.00000 -0.00001 0.00000 -0.00001 -0.04909 D49 3.13923 -0.00000 -0.00001 -0.00001 -0.00001 3.13921 D50 2.02709 -0.00000 -0.00000 0.00000 0.00000 2.02709 D51 -1.06779 -0.00000 -0.00000 -0.00000 -0.00000 -1.06779 D52 -2.15167 -0.00000 -0.00001 0.00000 -0.00000 -2.15167 D53 1.03664 -0.00000 -0.00000 -0.00000 -0.00001 1.03663 D54 0.99808 0.00000 0.00001 -0.00001 0.00000 0.99808 D55 3.09732 0.00000 0.00002 -0.00001 0.00000 3.09733 D56 -1.08690 0.00000 0.00001 -0.00001 0.00000 -1.08690 D57 -1.12104 -0.00000 0.00001 -0.00001 -0.00000 -1.12104 D58 0.97821 -0.00000 0.00001 -0.00001 -0.00000 0.97820 D59 3.07717 -0.00000 0.00000 -0.00001 -0.00000 3.07716 D60 3.08375 0.00000 0.00002 -0.00001 0.00001 3.08377 D61 -1.10019 0.00000 0.00002 -0.00001 0.00002 -1.10018 D62 0.99877 0.00000 0.00002 -0.00000 0.00001 0.99878 D63 2.33916 -0.00000 -0.00001 -0.00001 -0.00002 2.33914 D64 -0.80062 0.00000 0.00003 -0.00004 -0.00002 -0.80064 D65 -1.81223 0.00000 0.00000 -0.00001 -0.00001 -1.81224 D66 1.33117 0.00000 0.00004 -0.00004 -0.00001 1.33116 D67 0.27660 -0.00000 -0.00001 -0.00001 -0.00002 0.27658 D68 -2.86319 -0.00000 0.00002 -0.00004 -0.00002 -2.86321 D69 -0.01427 -0.00000 -0.00002 -0.00000 -0.00002 -0.01429 D70 3.14129 -0.00000 -0.00001 -0.00001 -0.00002 3.14127 D71 3.09600 -0.00000 -0.00001 0.00001 0.00000 3.09601 D72 -0.03162 0.00000 -0.00000 0.00000 0.00000 -0.03162 D73 2.84871 0.00000 0.00006 0.00001 0.00007 2.84878 D74 -0.29232 0.00000 0.00005 0.00002 0.00007 -0.29226 D75 -0.30752 0.00000 0.00006 0.00002 0.00008 -0.30744 D76 2.83464 -0.00000 0.00004 0.00003 0.00007 2.83471 D77 3.12864 -0.00000 -0.00002 0.00000 -0.00001 3.12863 D78 -0.03682 -0.00000 -0.00004 0.00001 -0.00003 -0.03685 D79 -0.01350 -0.00000 -0.00000 -0.00000 -0.00001 -0.01351 D80 3.10422 -0.00000 -0.00003 0.00000 -0.00002 3.10420 D81 -3.13204 0.00000 0.00003 -0.00001 0.00002 -3.13202 D82 0.00311 0.00000 0.00001 0.00000 0.00001 0.00312 D83 0.01010 0.00000 0.00002 -0.00000 0.00001 0.01011 D84 -3.13793 -0.00000 -0.00000 0.00001 0.00000 -3.13793 D85 0.00700 -0.00000 -0.00001 0.00001 -0.00000 0.00700 D86 3.13736 -0.00000 -0.00000 0.00000 0.00000 3.13736 D87 -3.11092 0.00000 0.00001 0.00000 0.00001 -3.11091 D88 0.01943 0.00000 0.00002 -0.00000 0.00001 0.01945 D89 3.14116 0.00000 0.00003 -0.00001 0.00002 3.14118 D90 0.00303 0.00000 0.00002 -0.00000 0.00001 0.00305 D91 0.01070 0.00000 0.00002 -0.00000 0.00002 0.01071 D92 -3.12743 0.00000 0.00001 -0.00000 0.00001 -3.12742 D93 3.13868 -0.00000 -0.00002 0.00000 -0.00002 3.13866 D94 -0.00081 -0.00000 -0.00002 0.00000 -0.00002 -0.00083 D95 -0.00638 -0.00000 -0.00001 -0.00000 -0.00001 -0.00640 D96 3.13731 -0.00000 -0.00001 -0.00000 -0.00002 3.13730 D97 -0.00026 -0.00000 -0.00001 0.00001 -0.00000 -0.00027 D98 -3.13535 0.00000 0.00001 -0.00000 0.00001 -3.13534 D99 3.13920 -0.00000 -0.00000 0.00001 0.00000 3.13921 D100 0.00412 0.00000 0.00001 -0.00000 0.00001 0.00413 D101 -3.09798 0.00000 0.00000 -0.00000 0.00000 -3.09798 D102 0.02884 -0.00000 -0.00001 -0.00001 -0.00001 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00001 -0.00074 D104 3.12607 -0.00000 -0.00001 -0.00000 -0.00001 3.12606 D105 -0.03497 -0.00000 -0.00001 0.00001 0.00000 -0.03497 D106 3.09507 0.00000 0.00001 0.00001 0.00002 3.09509 D107 -3.13113 -0.00000 -0.00001 0.00000 -0.00000 -3.13113 D108 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00107 D109 3.14143 -0.00000 -0.00001 -0.00000 -0.00001 3.14142 D110 0.00225 -0.00000 -0.00001 -0.00000 -0.00002 0.00223 D111 0.01478 0.00000 0.00000 0.00000 0.00001 0.01478 D112 -3.12440 -0.00000 -0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 -0.00001 0.00000 -0.00001 -0.00148 D115 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00185 D116 3.13771 -0.00000 -0.00001 0.00000 -0.00001 3.13771 D117 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D118 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D119 -3.13952 0.00000 0.00002 0.00000 0.00002 -3.13949 D120 0.00201 0.00000 0.00001 -0.00000 0.00000 0.00201 D121 3.13170 0.00000 -0.00000 -0.00000 -0.00001 3.13170 D122 0.00146 -0.00000 -0.00002 -0.00000 -0.00002 0.00144 D123 -0.00982 0.00000 0.00001 0.00000 0.00002 -0.00981 D124 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000699 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-9.369659D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998028 7.959910 6.679576 2 9 0 -2.064884 10.775464 2.823025 3 9 0 2.419928 9.554903 0.018232 4 8 0 1.044849 8.400346 4.454247 5 7 0 1.092555 11.115136 5.123317 6 7 0 2.056395 10.808996 6.015645 7 7 0 2.800456 12.353781 4.535390 8 7 0 -0.522635 7.364132 6.467371 9 7 0 3.819495 4.317013 11.938812 10 6 0 3.054218 11.580019 5.622018 11 6 0 1.557366 12.026462 4.245350 12 6 0 -0.153869 10.397679 5.125009 13 6 0 -0.095309 9.165720 4.178123 14 6 0 -1.388805 8.304660 4.352362 15 6 0 -1.360935 7.081328 3.429162 16 6 0 -1.512505 7.859471 5.780990 17 6 0 -2.201478 7.289073 8.044144 18 6 0 -0.883892 7.042018 7.755051 19 6 0 3.024884 4.784654 11.230619 20 6 0 0.118520 6.472666 8.662155 21 6 0 -0.083093 6.450217 10.049388 22 6 0 0.864711 5.895732 10.894648 23 6 0 2.044316 5.357248 10.361278 24 6 0 2.261054 5.385450 8.977213 25 6 0 1.304665 5.938963 8.139586 26 6 0 0.032401 9.655135 2.744626 27 6 0 1.175266 9.360384 2.002045 28 6 0 1.310863 9.852716 0.711428 29 6 0 0.337977 10.644828 0.116669 30 6 0 -0.807334 10.946569 0.847555 31 6 0 -0.939719 10.451097 2.135399 32 1 0 4.000553 11.588788 6.144704 33 1 0 0.960729 12.412960 3.431025 34 1 0 0.909653 8.007613 5.336210 35 1 0 -2.252723 8.928891 4.106265 36 1 0 -2.738844 7.090532 8.960625 37 1 0 -0.979781 6.890205 10.475533 38 1 0 0.707514 5.883376 11.968439 39 1 0 3.177466 4.971024 8.569319 40 1 0 1.464503 5.958280 7.066829 41 1 0 1.957813 8.757794 2.446314 42 1 0 0.481215 11.014186 -0.893063 43 1 0 -1.600181 11.560934 0.433699 44 1 0 -0.963097 11.069113 4.832370 45 1 0 -0.321288 10.070283 6.152875 46 1 0 -0.468306 6.485616 3.631285 47 1 0 -2.245100 6.457313 3.585059 48 1 0 -1.336919 7.394332 2.382044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865295 0.000000 3 F 8.733370 5.428643 0.000000 4 O 4.635830 4.239400 4.785611 0.000000 5 N 5.395393 3.921242 5.500739 2.796430 0.000000 6 N 5.839973 5.213338 6.137904 3.043482 1.348688 7 N 7.584593 5.393961 5.327592 4.326476 2.190166 8 N 2.554907 5.224651 7.419538 2.753799 4.299460 9 N 9.349271 12.626760 13.095590 8.966101 10.005081 10 C 7.131149 5.889557 5.992147 3.938473 2.076762 11 C 6.573730 4.087628 4.972036 3.668110 1.348106 12 C 4.055692 3.015599 5.780473 2.424084 1.438165 13 C 4.017092 2.882151 4.876738 1.400715 2.470755 14 C 2.850329 2.983425 5.903748 2.437664 3.827570 15 C 3.743952 3.809145 5.661090 2.928892 5.016113 16 C 1.739058 4.190190 7.179686 2.931357 4.221164 17 C 1.716554 6.279623 9.534497 4.965977 5.832722 18 C 2.543372 6.297479 8.779987 4.057142 5.236665 19 C 8.189609 11.510134 12.199953 7.931770 9.006001 20 C 3.981881 7.574745 9.461187 4.720225 5.918163 21 C 4.704428 8.651912 10.794826 6.031654 6.885477 22 C 6.078520 9.876508 11.580356 6.912619 7.784752 23 C 6.764170 10.152234 11.168706 6.719553 7.841898 24 C 6.290065 9.254190 9.882961 5.570096 7.003372 25 C 4.972828 7.937974 8.959644 4.439328 5.994635 26 C 5.247964 2.379052 3.625404 2.349969 2.985582 27 C 6.423162 3.629743 2.350007 2.636661 3.581667 28 C 7.600530 4.087294 1.341357 4.023536 4.594140 29 C 7.836419 3.621487 2.352052 4.934770 5.084987 30 C 6.908817 2.348018 3.611056 4.787699 4.681894 31 C 5.576038 1.357954 4.070969 3.677111 3.674062 32 H 7.901581 6.963087 6.645955 4.664761 3.118338 33 H 6.786347 3.493622 4.684539 4.141876 2.136721 34 H 4.132418 4.777549 5.740725 0.974872 3.120173 35 H 2.848918 2.256506 6.239997 3.357742 4.123705 36 H 2.454827 7.190486 10.613785 6.028216 6.752925 37 H 4.430223 8.650640 11.314317 6.529589 7.126769 38 H 6.783443 10.735796 12.618237 7.931709 8.624110 39 H 7.116270 9.705342 9.731746 5.765598 7.346557 40 H 4.906186 7.326097 7.970649 3.600746 5.523472 41 H 6.566390 4.516082 2.597021 2.234517 3.670433 42 H 8.875732 4.510978 2.592022 5.978593 6.048203 43 H 7.343864 2.557692 4.511990 5.757631 5.426055 44 H 4.149730 2.310332 6.075657 3.361122 2.076649 45 H 3.449062 3.824306 6.738970 2.745971 2.037317 46 H 4.226714 4.648132 5.551267 2.575479 5.108317 47 H 3.521468 4.388576 6.639262 3.918498 5.933085 48 H 4.641977 3.486610 4.936554 3.313444 5.221236 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326955 6.298578 0.000000 9 N 8.963162 10.974458 7.620741 0.000000 10 C 1.321010 1.357889 5.593049 9.656023 0.000000 11 C 2.205719 1.317776 5.567864 11.123946 2.082088 12 C 2.418197 3.591938 3.337713 9.959418 3.454962 13 C 3.272105 4.321669 2.944313 9.953086 4.222935 14 C 4.572484 5.829133 2.471458 10.029054 5.663961 15 C 5.680101 6.807326 3.164402 10.338880 6.673861 16 C 4.635926 6.352320 1.302430 8.882455 5.892597 17 C 5.885079 7.936118 2.304423 7.762325 7.204252 18 C 5.085366 7.221874 1.375640 6.859399 6.375891 19 C 8.026620 10.107826 6.475116 1.162597 8.811030 20 C 5.437199 7.668799 2.454153 5.392637 6.629163 21 C 6.312483 8.577360 3.722806 4.832253 7.467208 22 C 7.026019 9.267884 4.866386 3.509043 8.056407 23 C 6.971817 9.135874 5.077335 2.592675 7.886911 24 C 6.182849 8.281207 4.238327 3.513027 7.089367 25 C 5.365953 7.508496 2.857698 4.836239 6.420327 26 C 4.015907 4.260476 4.406313 11.285862 4.595208 27 C 4.357046 4.244939 5.177550 11.452811 4.643430 28 C 5.441048 4.805923 6.533425 12.766808 5.489695 29 C 6.146367 5.339421 7.199655 13.853709 6.209783 30 C 5.910078 5.347571 6.670625 13.724960 6.173195 31 C 4.915394 4.834156 5.335662 12.505359 5.420563 32 H 2.098686 2.148334 6.197666 9.299633 1.081124 33 H 3.233179 2.146560 6.075396 12.087156 3.142760 34 H 3.102321 4.806831 1.935211 8.104446 4.176473 35 H 5.074349 6.119529 3.319110 10.931149 6.122875 36 H 6.744939 8.829968 3.347052 7.718407 8.053655 37 H 6.668275 8.912135 4.061891 5.638755 7.862831 38 H 7.843275 10.074560 5.828178 3.484077 8.845101 39 H 6.469928 8.421391 4.882203 3.491907 7.237444 40 H 4.998476 7.006810 2.506888 5.654729 6.018190 41 H 4.117921 4.243278 4.925831 10.643960 4.387727 42 H 7.088973 6.053222 8.276871 14.854402 7.027574 43 H 6.715212 6.067790 7.428287 14.636082 6.970111 44 H 3.253479 3.987844 4.073588 10.907133 4.125940 45 H 2.493572 4.192363 2.731794 9.150041 3.735659 46 H 5.545349 6.777726 2.969532 9.597035 6.505700 47 H 6.583901 7.818510 3.478064 10.542551 7.646835 48 H 6.031382 6.808150 4.165797 11.286731 6.877462 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304496 1.554909 0.000000 14 C 4.747966 2.550054 1.563623 0.000000 15 C 5.799741 3.915494 2.550970 1.532846 0.000000 16 C 5.398714 2.952745 2.506774 1.501490 2.481849 17 C 7.141611 4.730485 4.785799 3.914219 4.695502 18 C 6.566767 4.325565 4.233956 3.664354 4.352291 19 C 10.168155 8.881947 8.869444 8.898399 9.239743 20 C 7.240380 5.290682 5.234960 4.919608 5.472063 21 C 8.214163 6.311654 6.468837 6.131879 6.771896 22 C 9.070766 7.388759 7.531677 7.326853 7.879887 23 C 9.062015 7.593186 7.570592 7.522009 7.913433 24 C 8.184666 6.767109 6.547836 6.575143 6.839275 25 C 7.230946 5.576302 5.297648 5.214822 5.531593 26 C 3.193882 2.500458 1.520116 2.535434 3.005738 27 C 3.505195 3.549012 2.527365 3.634970 3.696360 28 C 4.156265 4.682107 3.803585 4.789686 4.712237 29 C 4.521263 5.038498 4.344066 5.138021 5.153392 30 C 4.278199 4.361755 3.843317 4.427354 4.680946 31 C 3.628925 3.091631 2.556940 3.118300 3.634087 32 H 3.125423 4.440466 5.149250 6.560729 7.512451 33 H 1.080963 2.858893 3.495417 4.821545 5.815190 34 H 4.214340 2.624519 1.921543 2.517758 3.106511 35 H 4.912338 2.756876 2.171563 1.093883 2.160380 36 H 8.065646 5.686059 5.845255 4.953059 5.700509 37 H 8.463654 6.450784 6.754083 6.297714 7.059261 38 H 9.904840 8.243388 8.491603 8.262070 8.867515 39 H 8.432120 7.239451 6.898488 7.053133 7.174377 40 H 6.692697 5.108625 4.589695 4.584233 4.740987 41 H 3.752476 3.784683 2.716776 3.877912 3.845857 42 H 5.346596 6.082812 5.428272 6.192980 6.127195 43 H 4.971469 5.045133 4.692803 5.099404 5.394155 44 H 2.759319 1.091472 2.191802 2.837928 4.246139 45 H 3.315815 1.091662 2.183791 2.738405 4.175324 46 H 5.931391 4.199323 2.760637 2.162450 1.092022 47 H 6.775703 4.719235 3.508390 2.175934 1.093364 48 H 5.771085 4.235984 2.811639 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227174 1.371366 0.000000 19 C 7.729221 6.613667 5.696823 0.000000 20 C 3.589510 2.535912 1.466911 4.230053 0.000000 21 C 4.716825 3.035167 2.501098 3.718726 1.401986 22 C 5.971342 4.412288 3.772089 2.452289 2.423567 23 C 6.315943 5.208438 4.266763 1.430081 2.799976 24 C 5.529591 4.940505 3.758801 2.454023 2.423170 25 C 4.145814 3.758317 2.480802 3.721030 1.401734 26 C 3.851059 6.218791 5.724713 10.231746 6.719574 27 C 4.874144 7.224936 6.535444 10.465418 7.335714 28 C 6.135543 8.525112 7.894910 11.801546 8.721266 29 C 6.577768 8.975232 8.533351 12.848385 9.512120 30 C 5.862270 8.192180 7.935041 12.667403 9.052126 31 C 4.509428 6.819362 6.573083 11.425834 7.716626 32 H 6.665876 7.782070 6.864703 8.550714 6.898003 33 H 5.689770 7.585159 7.137706 11.103399 7.959971 34 H 2.467109 4.186687 3.162273 7.043132 3.747514 35 H 2.120444 4.265972 4.329853 9.786942 5.693150 36 H 3.493602 1.080795 2.212828 6.609879 2.938600 37 H 4.823071 2.750144 2.726402 4.587030 2.160774 38 H 6.864253 5.083140 4.650555 2.668665 3.409647 39 H 6.173633 5.880664 4.631056 2.672177 3.408915 40 H 3.759054 4.020643 2.676396 4.598840 2.149728 41 H 4.895932 7.126889 6.261139 9.699922 6.873244 42 H 7.646577 10.047238 9.614131 13.865821 10.585799 43 H 6.504001 8.748099 8.633416 13.560335 9.826082 44 H 3.391685 5.112513 4.976528 9.815091 6.079841 45 H 2.538697 3.853199 3.471870 8.057184 4.408260 46 H 2.756639 4.808612 4.181834 8.534959 5.064996 47 H 2.706447 4.536207 4.425336 9.435311 5.600343 48 H 3.435116 5.728693 5.403570 10.204559 6.512109 21 22 23 24 25 21 C 0.000000 22 C 1.385731 0.000000 23 C 2.411996 1.402112 0.000000 24 C 2.788963 2.426256 1.401216 0.000000 25 C 2.415491 2.790304 2.412756 1.386606 0.000000 26 C 7.977743 9.013807 8.974020 7.876691 6.673394 27 C 8.649409 9.548751 9.308981 8.101359 7.027964 28 C 10.035816 10.934109 10.670839 9.443650 8.396132 29 C 10.790318 11.789665 11.654274 10.481819 9.351302 30 C 10.267202 11.368850 11.396637 10.316607 9.094524 31 C 8.909100 10.036521 10.125060 9.094842 7.838805 32 H 7.637253 8.050240 7.774218 7.037782 6.570228 33 H 8.969203 9.909044 9.949153 9.046378 8.012583 34 H 5.062121 5.946284 5.793375 4.686035 3.506317 35 H 6.794985 8.062294 8.387273 7.527037 6.153239 36 H 2.940820 4.260704 5.276809 5.282666 4.283711 37 H 1.085928 2.137004 3.392370 3.874567 3.402971 38 H 2.151540 1.085306 2.155647 3.407176 3.875538 39 H 3.874256 3.407504 2.155068 1.085329 2.151502 40 H 3.395984 3.875031 3.398649 2.147602 1.084771 41 H 8.203471 8.986691 8.614978 7.356446 6.386372 42 H 11.869519 12.856741 12.692692 11.500994 10.393494 43 H 10.994656 12.149142 12.260706 11.226637 9.971228 44 H 7.023239 8.176550 8.499339 7.738146 6.511441 45 H 5.323948 6.427898 6.746809 6.049218 4.864005 46 H 6.429750 7.408194 7.271815 6.102354 4.875144 47 H 6.816294 7.963441 8.094836 7.108420 5.797692 48 H 7.826340 8.919496 8.902283 7.776714 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409854 1.387973 0.000000 29 C 2.824717 2.430121 1.388412 0.000000 30 C 2.443733 2.789181 2.387845 1.391754 0.000000 31 C 1.396327 2.383401 2.729629 2.396938 1.386204 32 H 5.571873 5.487227 6.306256 7.116370 7.182479 33 H 2.989738 3.377311 3.751486 3.807763 3.456973 34 H 3.193777 3.607936 4.995397 5.875826 5.633252 35 H 2.757405 4.045372 5.007746 5.056980 4.096262 36 H 7.272939 8.300261 9.595783 10.015758 9.188126 37 H 8.272622 9.085484 10.457594 11.096835 10.449009 38 H 9.988027 10.565860 11.951568 12.777810 12.312788 39 H 8.109216 8.148888 9.437244 10.568919 10.545682 40 H 5.865074 6.108192 7.455290 8.457985 8.289971 41 H 2.145093 1.082992 2.151100 3.407641 3.872054 42 H 3.909122 3.405645 2.147492 1.084667 2.166722 43 H 3.411418 3.873659 3.386639 2.167075 1.085048 44 H 2.710908 3.937396 4.861345 4.910259 3.989740 45 H 3.451609 4.469119 5.685121 6.099222 5.399124 46 H 3.329072 3.690534 4.798789 5.504694 5.269173 47 H 4.014898 4.757380 5.694857 6.019743 5.451102 48 H 2.667908 3.212605 3.980623 4.301503 3.905573 31 32 33 34 35 31 C 0.000000 32 H 6.463370 0.000000 33 H 3.023120 4.157384 0.000000 34 H 4.431251 4.799181 4.799940 0.000000 35 H 2.815209 7.094628 4.787584 3.515984 0.000000 36 H 7.817542 8.578065 8.520068 5.223883 5.213510 37 H 9.068594 8.101635 9.159230 5.588488 6.807657 38 H 10.966591 8.792709 10.751141 6.967043 8.935991 39 H 9.400944 7.095846 9.311198 4.981650 8.066629 40 H 7.091169 6.243756 7.425345 2.739099 5.604215 41 H 3.370406 5.085804 3.914597 3.164318 4.529163 42 H 3.392301 7.889618 4.569928 6.930144 6.067632 43 H 2.136289 7.999036 4.033382 6.554386 4.565217 44 H 2.766973 5.160436 2.733276 3.624063 2.602098 45 H 4.082596 4.580855 3.813158 2.537078 3.036746 46 H 4.264381 7.233971 6.100463 2.668711 3.062570 47 H 4.444755 8.478915 6.765412 3.927140 2.525948 48 H 3.092315 7.761422 5.618378 3.761689 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330103 0.000000 38 H 4.730915 2.467679 0.000000 39 H 6.296679 4.959801 4.299659 0.000000 40 H 4.747271 4.296775 4.960284 2.483223 0.000000 41 H 8.202109 8.751326 10.024788 7.301942 5.424922 42 H 11.084179 12.181409 13.848995 11.546699 9.480977 43 H 9.694819 11.092296 13.061790 11.508307 9.207629 44 H 6.002073 7.022025 8.978101 8.264124 6.083310 45 H 4.754677 5.406651 7.239434 6.639497 4.575251 46 H 5.824356 6.875248 8.441172 6.322170 3.977034 47 H 5.435206 7.019050 8.906649 7.513729 5.112035 48 H 6.733158 8.117035 9.917745 8.033335 5.644238 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528130 0.000000 44 H 4.423479 5.905052 4.471696 0.000000 45 H 4.544834 7.154035 6.047031 1.775758 0.000000 46 H 3.528881 6.471419 6.104469 4.764017 4.385187 47 H 4.924777 6.946328 6.032739 4.946516 4.832006 48 H 3.566289 5.209154 4.607160 4.432590 4.734066 46 47 48 46 H 0.000000 47 H 1.777620 0.000000 48 H 1.772246 1.774836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343070 0.0740524 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2686483551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2142867862 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000074 0.000014 -0.000005 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. B after Tr= -0.000071 0.000008 -0.000006 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000049 -0.000001563 -0.000000960 2 9 -0.000000786 -0.000000632 -0.000000228 3 9 0.000000433 0.000001195 0.000001052 4 8 0.000000169 0.000000137 0.000002670 5 7 -0.000000936 0.000002118 -0.000000894 6 7 0.000000950 -0.000001822 0.000003401 7 7 -0.000004881 -0.000000531 0.000001138 8 7 -0.000000692 0.000000610 -0.000002929 9 7 -0.000002262 0.000001759 -0.000000551 10 6 -0.000001205 0.000001190 0.000000166 11 6 0.000001655 0.000001855 -0.000000533 12 6 -0.000000268 -0.000001217 -0.000000801 13 6 0.000000625 -0.000000094 -0.000000345 14 6 -0.000000462 0.000000297 0.000000746 15 6 0.000002630 -0.000000337 -0.000000383 16 6 0.000000904 -0.000002625 0.000000353 17 6 -0.000003392 0.000000158 -0.000000426 18 6 0.000001935 -0.000000163 -0.000001460 19 6 0.000003449 -0.000002117 0.000002475 20 6 0.000000441 0.000000230 -0.000002608 21 6 -0.000001730 -0.000000876 0.000001483 22 6 -0.000000688 0.000000070 0.000000761 23 6 -0.000000275 0.000000461 -0.000000274 24 6 -0.000000679 0.000000452 -0.000000656 25 6 0.000001204 0.000000353 -0.000000203 26 6 0.000001616 -0.000000584 -0.000000434 27 6 0.000000222 0.000001054 0.000000289 28 6 0.000001334 -0.000000219 0.000001570 29 6 0.000001143 0.000000100 -0.000000041 30 6 0.000000398 0.000000491 0.000000188 31 6 0.000000332 -0.000000110 0.000000352 32 1 -0.000001216 0.000000712 0.000001688 33 1 -0.000001287 0.000000539 0.000000097 34 1 0.000001715 0.000000932 -0.000002931 35 1 0.000000209 -0.000000894 -0.000000751 36 1 -0.000001625 -0.000001470 -0.000000055 37 1 -0.000001011 -0.000000515 0.000000433 38 1 -0.000001042 -0.000000362 0.000000771 39 1 0.000000660 0.000000356 0.000000315 40 1 0.000000006 0.000000177 -0.000000405 41 1 0.000000456 0.000000726 0.000000432 42 1 0.000000892 0.000000702 -0.000000250 43 1 -0.000000021 -0.000000045 -0.000000528 44 1 -0.000000677 0.000000014 0.000000202 45 1 -0.000000054 0.000000097 -0.000000007 46 1 0.000000675 0.000000288 -0.000000283 47 1 0.000000094 -0.000000922 -0.000000538 48 1 0.000000993 0.000000027 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003837 RMS 0.000000826 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 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 DE= -4.21D-10 DEPred=-9.37D-10 R= 4.49D-01 Trust test= 4.49D-01 RLast= 5.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00222 0.00229 0.00330 0.00344 0.00410 Eigenvalues --- 0.00705 0.00861 0.00893 0.01528 0.01593 Eigenvalues --- 0.01823 0.01853 0.01974 0.01983 0.02110 Eigenvalues --- 0.02138 0.02139 0.02158 0.02163 0.02167 Eigenvalues --- 0.02196 0.02212 0.02237 0.02252 0.02298 Eigenvalues --- 0.02329 0.02339 0.02361 0.02394 0.02413 Eigenvalues --- 0.02544 0.03017 0.03489 0.04569 0.04575 Eigenvalues --- 0.04966 0.05203 0.05319 0.05444 0.05515 Eigenvalues --- 0.05644 0.05730 0.05826 0.06819 0.07234 Eigenvalues --- 0.07907 0.08053 0.08580 0.09140 0.11694 Eigenvalues --- 0.13376 0.14227 0.14857 0.15240 0.15519 Eigenvalues --- 0.15715 0.15833 0.15956 0.15985 0.15995 Eigenvalues --- 0.16031 0.16049 0.16112 0.16888 0.18544 Eigenvalues --- 0.18835 0.19607 0.19912 0.20484 0.21024 Eigenvalues --- 0.22091 0.22330 0.22558 0.23049 0.23172 Eigenvalues --- 0.23714 0.23867 0.24054 0.24239 0.24850 Eigenvalues --- 0.25018 0.25402 0.25861 0.26649 0.27133 Eigenvalues --- 0.28401 0.28782 0.29640 0.30181 0.31184 Eigenvalues --- 0.32744 0.33210 0.35663 0.36937 0.37414 Eigenvalues --- 0.38210 0.39425 0.39856 0.40915 0.41745 Eigenvalues --- 0.43581 0.44145 0.44766 0.45464 0.46000 Eigenvalues --- 0.46459 0.46832 0.47079 0.47604 0.47666 Eigenvalues --- 0.48064 0.48695 0.48964 0.49443 0.49670 Eigenvalues --- 0.50456 0.50815 0.51374 0.51427 0.52209 Eigenvalues --- 0.52567 0.53142 0.54501 0.56456 0.58681 Eigenvalues --- 0.59911 0.60840 0.61067 0.61913 0.62883 Eigenvalues --- 0.63675 0.64739 0.66139 0.67387 0.70739 Eigenvalues --- 0.72806 0.77835 1.37481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.06500180D-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: 0.70021 0.29979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 -0.00000 -0.00001 -0.00001 1.84223 R7 2.54865 0.00000 -0.00000 0.00001 0.00001 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 0.00000 2.49635 R11 2.56604 0.00000 -0.00000 0.00000 -0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00001 -0.00001 2.49023 R13 2.46124 -0.00000 -0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 -0.00000 0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 -0.00000 -0.00001 2.93835 R19 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00001 0.00001 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 -0.00000 0.00000 0.00000 2.77206 R32 2.70246 0.00000 0.00000 0.00000 0.00001 2.70247 R33 2.64937 0.00000 0.00000 0.00001 0.00001 2.64938 R34 2.64889 0.00000 -0.00000 0.00000 0.00000 2.64890 R35 2.61865 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64791 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05097 0.00000 0.00000 -0.00000 0.00000 2.05097 R42 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26117 -0.00000 -0.00000 0.00001 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00001 -0.00001 1.78255 A7 1.78327 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 -0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 -0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00001 -0.00001 2.11981 A11 2.14819 0.00000 0.00000 0.00000 0.00001 2.14820 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 0.00000 -0.00000 0.00000 0.00000 2.21138 A15 1.94110 0.00000 0.00001 -0.00000 0.00000 1.94110 A16 1.91278 -0.00000 -0.00001 0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00001 -0.00001 1.85837 A18 1.93055 0.00000 0.00000 0.00001 0.00001 1.93056 A19 1.91935 0.00000 -0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 -0.00000 0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00000 -0.00000 1.92148 A22 1.92889 0.00000 0.00000 0.00000 0.00001 1.92890 A23 1.86862 -0.00000 -0.00000 -0.00000 -0.00001 1.86861 A24 1.91484 -0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 -0.00000 0.00000 0.00000 1.89900 A26 1.93037 -0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 0.00000 -0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 -0.00000 0.00000 -0.00000 1.89021 A30 1.91550 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 -0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00001 -0.00000 2.15504 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 -0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00001 0.00001 2.24384 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08319 -0.00000 -0.00000 -0.00000 -0.00001 2.08318 A47 2.20945 0.00000 0.00000 0.00000 0.00001 2.20946 A48 2.11743 0.00000 0.00000 0.00001 0.00001 2.11744 A49 2.08920 -0.00000 -0.00000 -0.00000 -0.00001 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09503 0.00000 0.00000 0.00000 0.00001 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 -0.00000 0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 -0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 -0.00000 0.00000 -0.00000 2.07677 A74 2.13204 0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 0.00000 2.09500 A77 2.12201 0.00000 -0.00000 0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 -0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 -0.00000 0.00000 0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 -0.00000 0.00001 0.00000 3.14468 A85 3.14222 0.00000 0.00002 0.00000 0.00002 3.14224 D1 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14074 0.00000 0.00000 0.00003 0.00003 -3.14071 D3 0.00840 -0.00000 -0.00000 0.00000 -0.00000 0.00840 D4 -3.10464 0.00000 0.00000 0.00001 0.00001 -3.10463 D5 1.18931 -0.00000 -0.00001 -0.00002 -0.00002 1.18929 D6 -0.92877 0.00000 -0.00001 -0.00002 -0.00003 -0.92880 D7 -3.03229 0.00000 -0.00001 -0.00002 -0.00003 -3.03232 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 0.00000 0.00001 -0.00001 0.00001 3.04806 D10 -0.01516 -0.00000 -0.00000 -0.00000 -0.00001 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 0.00000 3.12939 D12 -3.03821 -0.00000 -0.00002 0.00001 -0.00001 -3.03822 D13 0.10634 0.00000 -0.00001 0.00001 -0.00000 0.10634 D14 -1.58728 0.00000 0.00003 0.00000 0.00003 -1.58725 D15 2.55580 -0.00000 0.00003 -0.00001 0.00002 2.55582 D16 0.50352 0.00000 0.00003 -0.00000 0.00003 0.50355 D17 1.42496 0.00000 0.00004 -0.00001 0.00003 1.42500 D18 -0.71514 -0.00000 0.00004 -0.00002 0.00002 -0.71512 D19 -2.76742 0.00000 0.00005 -0.00002 0.00003 -2.76739 D20 -0.00606 -0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 -0.00000 0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01046 0.00000 0.00000 0.00000 0.00001 0.01047 D25 -3.13422 -0.00000 -0.00000 0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00001 -0.00001 -0.00715 D27 3.13280 -0.00000 0.00000 -0.00003 -0.00003 3.13277 D28 0.01400 0.00000 -0.00000 0.00001 0.00000 0.01401 D29 -3.14045 -0.00000 -0.00000 -0.00000 -0.00001 -3.14046 D30 0.88126 -0.00000 0.00003 -0.00000 0.00003 0.88129 D31 3.00771 0.00000 0.00003 0.00000 0.00004 3.00775 D32 -1.16149 0.00000 0.00004 0.00000 0.00004 -1.16146 D33 3.01109 -0.00000 0.00003 0.00000 0.00003 3.01112 D34 -1.14564 0.00000 0.00003 0.00001 0.00004 -1.14560 D35 0.96833 0.00000 0.00003 0.00001 0.00004 0.96838 D36 -1.17294 -0.00000 0.00003 0.00001 0.00004 -1.17290 D37 0.95351 0.00000 0.00003 0.00002 0.00004 0.95355 D38 3.06749 0.00000 0.00003 0.00001 0.00004 3.06753 D39 -1.02054 0.00000 0.00001 0.00000 0.00001 -1.02053 D40 1.09887 0.00000 0.00001 0.00000 0.00001 1.09888 D41 -3.11902 0.00000 0.00001 0.00001 0.00002 -3.11900 D42 3.14063 0.00000 0.00001 -0.00000 0.00001 3.14064 D43 -1.02314 0.00000 0.00001 0.00000 0.00001 -1.02313 D44 1.04216 0.00000 0.00001 0.00000 0.00002 1.04217 D45 1.04567 -0.00000 0.00001 -0.00000 0.00001 1.04568 D46 -3.11810 -0.00000 0.00001 -0.00000 0.00001 -3.11809 D47 -1.05280 -0.00000 0.00001 0.00000 0.00002 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13921 0.00000 0.00000 0.00000 0.00001 3.13922 D50 2.02709 -0.00000 -0.00000 -0.00000 -0.00001 2.02709 D51 -1.06779 -0.00000 0.00000 0.00000 0.00000 -1.06779 D52 -2.15167 -0.00000 0.00000 -0.00000 -0.00000 -2.15167 D53 1.03663 -0.00000 0.00000 0.00000 0.00000 1.03664 D54 0.99808 0.00000 -0.00000 0.00001 0.00001 0.99809 D55 3.09733 0.00000 -0.00000 0.00001 0.00001 3.09733 D56 -1.08690 0.00000 -0.00000 0.00001 0.00000 -1.08690 D57 -1.12104 -0.00000 0.00000 0.00000 0.00001 -1.12103 D58 0.97820 -0.00000 0.00000 0.00001 0.00001 0.97821 D59 3.07716 -0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 0.00000 -0.00000 0.00001 0.00000 3.08377 D61 -1.10018 0.00000 -0.00000 0.00001 0.00000 -1.10017 D62 0.99878 -0.00000 -0.00000 0.00000 -0.00000 0.99878 D63 2.33914 0.00000 0.00001 0.00001 0.00001 2.33916 D64 -0.80064 0.00000 0.00000 0.00003 0.00004 -0.80060 D65 -1.81224 -0.00000 0.00000 0.00001 0.00001 -1.81223 D66 1.33116 0.00000 0.00000 0.00003 0.00004 1.33120 D67 0.27658 -0.00000 0.00001 0.00000 0.00001 0.27659 D68 -2.86321 0.00000 0.00001 0.00003 0.00003 -2.86317 D69 -0.01429 -0.00000 0.00000 -0.00000 0.00000 -0.01428 D70 3.14127 0.00000 0.00001 0.00001 0.00001 3.14128 D71 3.09601 -0.00000 -0.00000 -0.00001 -0.00001 3.09599 D72 -0.03162 0.00000 -0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 0.00000 -0.00002 0.00001 -0.00002 2.84877 D74 -0.29226 -0.00000 -0.00002 -0.00001 -0.00003 -0.29228 D75 -0.30744 -0.00000 -0.00002 -0.00001 -0.00003 -0.30747 D76 2.83471 -0.00000 -0.00002 -0.00002 -0.00004 2.83467 D77 3.12863 -0.00000 0.00000 -0.00001 -0.00000 3.12862 D78 -0.03685 -0.00000 0.00001 -0.00002 -0.00001 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00001 -0.01351 D80 3.10420 -0.00000 0.00001 -0.00001 -0.00000 3.10419 D81 -3.13202 0.00000 -0.00000 0.00002 0.00001 -3.13201 D82 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D83 0.01011 0.00000 -0.00000 0.00001 0.00000 0.01012 D84 -3.13793 -0.00000 -0.00000 -0.00001 -0.00001 -3.13794 D85 0.00700 -0.00000 0.00000 -0.00001 -0.00001 0.00699 D86 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 -0.00000 0.00000 -0.00000 -3.11091 D88 0.01945 0.00000 -0.00000 0.00001 0.00000 0.01945 D89 3.14118 0.00000 -0.00001 0.00002 0.00001 3.14119 D90 0.00305 0.00000 -0.00000 0.00001 0.00000 0.00305 D91 0.01071 0.00000 -0.00001 0.00001 0.00000 0.01072 D92 -3.12742 -0.00000 -0.00000 0.00000 -0.00000 -3.12743 D93 3.13866 -0.00000 0.00001 -0.00001 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00001 -0.00001 0.00000 -0.00083 D95 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00001 0.00000 0.00001 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00001 -0.00001 -0.00027 D98 -3.13534 0.00000 -0.00000 0.00001 0.00001 -3.13533 D99 3.13921 -0.00000 -0.00000 -0.00001 -0.00001 3.13920 D100 0.00413 0.00000 -0.00000 0.00001 0.00000 0.00414 D101 -3.09798 -0.00000 -0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00001 0.00001 0.02884 D103 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 0.00000 3.12606 D105 -0.03497 -0.00000 -0.00000 -0.00001 -0.00001 -0.03498 D106 3.09509 -0.00000 -0.00001 -0.00000 -0.00001 3.09508 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 -0.00000 0.00000 0.00224 D111 0.01478 -0.00000 -0.00000 0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 D115 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00186 D116 3.13771 0.00000 0.00000 -0.00000 0.00000 3.13771 D117 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00001 3.14154 D119 -3.13949 -0.00000 -0.00001 0.00000 -0.00001 -3.13950 D120 0.00201 0.00000 -0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00001 0.00001 3.13170 D122 0.00144 0.00000 0.00001 -0.00000 0.00001 0.00144 D123 -0.00981 0.00000 -0.00000 0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.956981D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998059 7.959862 6.679546 2 9 0 -2.064872 10.775465 2.823048 3 9 0 2.419945 9.554914 0.018258 4 8 0 1.044852 8.400306 4.454234 5 7 0 1.092558 11.115109 5.123314 6 7 0 2.056439 10.808943 6.015595 7 7 0 2.800408 12.353812 4.535380 8 7 0 -0.522655 7.364124 6.467366 9 7 0 3.819508 4.317047 11.938801 10 6 0 3.054230 11.580004 5.621962 11 6 0 1.557318 12.026482 4.245369 12 6 0 -0.153853 10.397630 5.125031 13 6 0 -0.095305 9.165689 4.178127 14 6 0 -1.388811 8.304636 4.352353 15 6 0 -1.360940 7.081313 3.429139 16 6 0 -1.512527 7.859437 5.780974 17 6 0 -2.201510 7.289063 8.044134 18 6 0 -0.883914 7.042025 7.755050 19 6 0 3.024901 4.784683 11.230603 20 6 0 0.118507 6.472691 8.662158 21 6 0 -0.083083 6.450268 10.049398 22 6 0 0.864734 5.895791 10.894652 23 6 0 2.044324 5.357280 10.361268 24 6 0 2.261033 5.385452 8.977197 25 6 0 1.304638 5.938965 8.139578 26 6 0 0.032408 9.655124 2.744638 27 6 0 1.175273 9.360377 2.002059 28 6 0 1.310882 9.852728 0.711454 29 6 0 0.338007 10.644862 0.116704 30 6 0 -0.807305 10.946603 0.847590 31 6 0 -0.939704 10.451106 2.135424 32 1 0 4.000584 11.588766 6.144615 33 1 0 0.960640 12.413007 3.431086 34 1 0 0.909678 8.007577 5.336197 35 1 0 -2.252721 8.928873 4.106250 36 1 0 -2.738888 7.090519 8.960610 37 1 0 -0.979758 6.890274 10.475557 38 1 0 0.707557 5.883458 11.968448 39 1 0 3.177430 4.971000 8.569293 40 1 0 1.464450 5.958254 7.066817 41 1 0 1.957809 8.757769 2.446323 42 1 0 0.481253 11.014236 -0.893023 43 1 0 -1.600145 11.560981 0.433737 44 1 0 -0.963100 11.069060 4.832434 45 1 0 -0.321229 10.070217 6.152897 46 1 0 -0.468322 6.485591 3.631268 47 1 0 -2.245117 6.457307 3.585021 48 1 0 -1.336910 7.394329 2.382024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865289 0.000000 3 F 8.733368 5.428644 0.000000 4 O 4.635853 4.239402 4.785591 0.000000 5 N 5.395423 3.921217 5.500706 2.796444 0.000000 6 N 5.840037 5.213317 6.137815 3.043466 1.348692 7 N 7.584620 5.393905 5.327567 4.326519 2.190160 8 N 2.554907 5.224628 7.419531 2.753807 4.299451 9 N 9.349282 12.626719 13.095547 8.966073 10.005037 10 C 7.131206 5.889516 5.992061 3.938485 2.076760 11 C 6.573741 4.087579 4.972046 3.668160 1.348106 12 C 4.055704 3.015605 5.780461 2.424081 1.438166 13 C 4.017100 2.882154 4.876730 1.400716 2.470756 14 C 2.850329 2.983426 5.903744 2.437673 3.827576 15 C 3.743949 3.809151 5.661087 2.928891 5.016114 16 C 1.739058 4.190183 7.179685 2.931376 4.221183 17 C 1.716555 6.279602 9.534496 4.965996 5.832727 18 C 2.543372 6.297451 8.779980 4.057149 5.236649 19 C 8.189623 11.510093 12.199907 7.931740 9.005955 20 C 3.981885 7.574708 9.461169 4.720216 5.918127 21 C 4.704451 8.651876 10.794802 6.031646 6.885432 22 C 6.078542 9.876467 11.580320 6.912599 7.784698 23 C 6.764180 10.152191 11.168665 6.719524 7.841850 24 C 6.290058 9.254148 9.882927 5.570066 7.003336 25 C 4.972818 7.937936 8.959623 4.439308 5.994606 26 C 5.247966 2.379054 3.625400 2.349964 2.985561 27 C 6.423163 3.629744 2.350004 2.636647 3.581642 28 C 7.600529 4.087296 1.341356 4.023519 4.594103 29 C 7.836419 3.621489 2.352051 4.934757 5.084941 30 C 6.908816 2.348020 3.611057 4.787692 4.681847 31 C 5.576035 1.357954 4.070970 3.677108 3.674027 32 H 7.901651 6.963046 6.645842 4.664763 3.118336 33 H 6.786331 3.493562 4.684620 4.141943 2.136722 34 H 4.132465 4.777559 5.740699 0.974867 3.120179 35 H 2.848923 2.256501 6.239985 3.357747 4.123705 36 H 2.454828 7.190465 10.613786 6.028238 6.752936 37 H 4.430266 8.650611 11.314300 6.529593 7.126727 38 H 6.783474 10.735755 12.618196 7.931690 8.624050 39 H 7.116256 9.705301 9.731713 5.765565 7.346532 40 H 4.906159 7.326064 7.970641 3.600732 5.523465 41 H 6.566389 4.516081 2.597019 2.234497 3.670422 42 H 8.875731 4.510981 2.592023 5.978580 6.048155 43 H 7.343864 2.557697 4.511990 5.757627 5.426010 44 H 4.149697 2.310353 6.075683 3.361125 2.076647 45 H 3.449111 3.824338 6.738944 2.745949 2.037311 46 H 4.226706 4.648141 5.551276 2.575481 5.108325 47 H 3.521460 4.388574 6.639260 3.918504 5.933089 48 H 4.641976 3.486620 4.936545 3.313432 5.221225 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326962 6.298595 0.000000 9 N 8.963118 10.974461 7.620738 0.000000 10 C 1.321011 1.357889 5.593072 9.656016 0.000000 11 C 2.205725 1.317772 5.567867 11.123929 2.082089 12 C 2.418197 3.591935 3.337670 9.959345 3.454960 13 C 3.272090 4.321679 2.944296 9.953047 4.222931 14 C 4.572491 5.829141 2.471451 10.029040 5.663970 15 C 5.680093 6.807337 3.164416 10.338885 6.673861 16 C 4.635962 6.352347 1.302427 8.882452 5.892637 17 C 5.885121 7.936134 2.304428 7.762344 7.204297 18 C 5.085376 7.221882 1.375641 6.859406 6.375915 19 C 8.026577 10.107824 6.475113 1.162596 8.811021 20 C 5.437182 7.668798 2.454150 5.392644 6.629170 21 C 6.312461 8.577339 3.722810 4.832256 7.467203 22 C 7.025982 9.267858 4.866386 3.509041 8.056390 23 C 6.971775 9.135868 5.077329 2.592677 7.886902 24 C 6.182815 8.281225 4.238315 3.513037 7.089375 25 C 5.365929 7.508517 2.857686 4.836247 6.420341 26 C 4.015863 4.260457 4.406300 11.285824 4.595167 27 C 4.356979 4.244930 5.177543 11.452772 4.643373 28 C 5.440966 4.805884 6.533417 12.766765 5.489611 29 C 6.146287 5.339347 7.199645 13.853666 6.209687 30 C 5.910013 5.347488 6.670612 13.724918 6.173109 31 C 4.915348 4.834099 5.335645 12.505318 5.420504 32 H 2.098683 2.148337 6.197698 9.299639 1.081123 33 H 3.233185 2.146560 6.075392 12.087138 3.142762 34 H 3.102304 4.806862 1.935240 8.104413 4.176481 35 H 5.074360 6.119516 3.319102 10.931138 6.122876 36 H 6.744994 8.829989 3.347061 7.718441 8.053711 37 H 6.668262 8.912104 4.061905 5.638754 7.862825 38 H 7.843235 10.074521 5.828181 3.484073 8.845077 39 H 6.469897 8.421431 4.882188 3.491919 7.237463 40 H 4.998470 7.006862 2.506870 5.654740 6.018228 41 H 4.117857 4.243307 4.925824 10.643922 4.387690 42 H 7.088889 6.053140 8.276863 14.854359 7.027469 43 H 6.715154 6.067695 7.428275 14.636041 6.970024 44 H 3.253482 3.987835 4.073518 10.907038 4.125938 45 H 2.493566 4.192349 2.731740 9.149937 3.735649 46 H 5.545341 6.777760 2.969549 9.597040 6.505711 47 H 6.583905 7.818521 3.478089 10.542582 7.646844 48 H 6.031355 6.808143 4.165806 11.286731 6.877440 11 12 13 14 15 11 C 0.000000 12 C 2.520927 0.000000 13 C 3.304515 1.554906 0.000000 14 C 4.747975 2.550054 1.563625 0.000000 15 C 5.799756 3.915491 2.550969 1.532847 0.000000 16 C 5.398731 2.952741 2.506776 1.501488 2.481851 17 C 7.141607 4.730460 4.785795 3.914220 4.695518 18 C 6.566757 4.325515 4.233938 3.664350 4.352310 19 C 10.168134 8.881873 8.869403 8.898384 9.239748 20 C 7.240359 5.290613 5.234929 4.919598 5.472081 21 C 8.214124 6.311582 6.468808 6.131878 6.771925 22 C 9.070723 7.388681 7.531641 7.326847 7.879909 23 C 9.061989 7.593108 7.570550 7.521993 7.913439 24 C 8.184662 6.767037 6.547793 6.575118 6.839268 25 C 7.230946 5.576234 5.297611 5.214800 5.531591 26 C 3.193882 2.500455 1.520115 2.535435 3.005739 27 C 3.505212 3.549003 2.527359 3.634968 3.696359 28 C 4.156260 4.682097 3.803579 4.789684 4.712239 29 C 4.521224 5.038490 4.344062 5.138023 5.153400 30 C 4.278140 4.361750 3.843316 4.427358 4.680959 31 C 3.628883 3.091629 2.556940 3.118302 3.634095 32 H 3.125424 4.440462 5.149241 6.560738 7.512449 33 H 1.080964 2.858897 3.495449 4.821552 5.815213 34 H 4.214373 2.624508 1.921546 2.517785 3.106532 35 H 4.912325 2.756884 2.171565 1.093883 2.160377 36 H 8.065644 5.686040 5.845254 4.953062 5.700525 37 H 8.463607 6.450721 6.754065 6.297728 7.059306 38 H 9.904786 8.243308 8.491567 8.262068 8.867543 39 H 8.432135 7.239385 6.898445 7.053103 7.174357 40 H 6.692726 5.108571 4.589663 4.584204 4.740970 41 H 3.752525 3.784671 2.716767 3.877905 3.845847 42 H 5.346553 6.082806 5.428269 6.192983 6.127205 43 H 4.971398 5.045134 4.692805 5.099411 5.394171 44 H 2.759314 1.091472 2.191805 2.837913 4.246133 45 H 3.315807 1.091661 2.183787 2.738424 4.175333 46 H 5.931426 4.199318 2.760638 2.162450 1.092021 47 H 6.775713 4.719233 3.508390 2.175932 1.093366 48 H 5.771088 4.235980 2.811634 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371371 0.000000 19 C 7.729219 6.613689 5.696832 0.000000 20 C 3.589506 2.535921 1.466912 4.230060 0.000000 21 C 4.716833 3.035193 2.501108 3.718734 1.401991 22 C 5.971347 4.412314 3.772098 2.452294 2.423572 23 C 6.315938 5.208455 4.266768 1.430085 2.799980 24 C 5.529575 4.940510 3.758799 2.454028 2.423171 25 C 4.145799 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218786 5.724698 10.231706 6.719549 27 C 4.874144 7.224934 6.535435 10.465377 7.335693 28 C 6.135543 8.525109 7.894899 11.801502 8.721244 29 C 6.577767 8.975226 8.533338 12.848340 9.512096 30 C 5.862270 8.192170 7.935024 12.667360 9.052098 31 C 4.509424 6.819349 6.573062 11.425792 7.716595 32 H 6.665922 7.782133 6.864742 8.550718 6.898026 33 H 5.689774 7.585131 7.137682 11.103376 7.959940 34 H 2.467154 4.186726 3.162296 7.043099 3.747512 35 H 2.120444 4.265973 4.329847 9.786931 5.693140 36 H 3.493606 1.080797 2.212838 6.609918 2.938620 37 H 4.823093 2.750187 2.726421 4.587037 2.160782 38 H 6.864262 5.083172 4.650567 2.668671 3.409652 39 H 6.173612 5.880664 4.631053 2.672180 3.408916 40 H 3.759027 4.020630 2.676385 4.598846 2.149726 41 H 4.895930 7.126888 6.261131 9.699880 6.873225 42 H 7.646577 10.047233 9.614120 13.865777 10.585777 43 H 6.504002 8.748089 8.633399 13.560294 9.826055 44 H 3.391648 5.112441 4.976441 9.814994 6.079742 45 H 2.538713 3.853187 3.471808 8.057081 4.408168 46 H 2.756638 4.808627 4.181856 8.534962 5.065016 47 H 2.706449 4.536233 4.425372 9.435342 5.600381 48 H 3.435117 5.728708 5.403585 10.204557 6.512122 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415495 2.790307 2.412757 1.386605 0.000000 26 C 7.977717 9.013772 8.973981 7.876653 6.673364 27 C 8.649385 9.548717 9.308942 8.101324 7.027940 28 C 10.035790 10.934072 10.670797 9.443615 8.396107 29 C 10.790290 11.789626 11.654233 10.481783 9.351276 30 C 10.267171 11.368811 11.396595 10.316569 9.094495 31 C 8.909068 10.036482 10.125018 9.094802 7.838773 32 H 7.637266 8.050240 7.774223 7.037803 6.570256 33 H 8.969151 9.908992 9.949125 9.046375 8.012581 34 H 5.062120 5.946267 5.793344 4.685999 3.506294 35 H 6.794985 8.062290 8.387260 7.527014 6.153218 36 H 2.940864 4.260750 5.276843 5.282683 4.283722 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875542 39 H 3.874260 3.407505 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398651 2.147603 1.084771 41 H 8.203448 8.986657 8.614939 7.356412 6.386349 42 H 11.869492 12.856703 12.692651 11.500959 10.393470 43 H 10.994626 12.149105 12.260666 11.226600 9.971199 44 H 7.023132 8.176440 8.499237 7.738055 6.511353 45 H 5.323858 6.427797 6.746703 6.049113 4.863907 46 H 6.429779 7.408215 7.271821 6.102347 4.875146 47 H 6.816349 7.963491 8.094868 7.108433 5.797709 48 H 7.826363 8.919512 8.902283 7.776702 6.499638 26 27 28 29 30 26 C 0.000000 27 C 1.394431 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391755 0.000000 31 C 1.396327 2.383402 2.729631 2.396939 1.386205 32 H 5.571825 5.487155 6.306153 7.116258 7.182384 33 H 2.989773 3.377386 3.751546 3.807773 3.456938 34 H 3.193774 3.607919 4.995377 5.875813 5.633249 35 H 2.757398 4.045363 5.007736 5.056972 4.096258 36 H 7.272935 8.300261 9.595781 10.015753 9.188116 37 H 8.272605 9.085468 10.457576 11.096814 10.448985 38 H 9.987991 10.565823 11.951528 12.777768 12.312746 39 H 8.109179 8.148854 9.437209 10.568883 10.545645 40 H 5.865051 6.108178 7.455277 8.457969 8.289950 41 H 2.145089 1.082991 2.151097 3.407639 3.872053 42 H 3.909120 3.405644 2.147494 1.084668 2.166723 43 H 3.411419 3.873659 3.386640 2.167076 1.085048 44 H 2.710931 3.937418 4.861372 4.910289 3.989768 45 H 3.451607 4.469099 5.685103 6.099216 5.399130 46 H 3.329082 3.690545 4.798802 5.504713 5.269194 47 H 4.014897 4.757378 5.694857 6.019748 5.451111 48 H 2.667905 3.212597 3.980620 4.301510 3.905588 31 32 33 34 35 31 C 0.000000 32 H 6.463306 0.000000 33 H 3.023095 4.157387 0.000000 34 H 4.431252 4.799182 4.799985 0.000000 35 H 2.815202 7.094631 4.787560 3.516010 0.000000 36 H 7.817530 8.578143 8.520036 5.223926 5.213513 37 H 9.068569 8.101648 9.159165 5.588503 6.807672 38 H 10.966550 8.792701 10.751075 6.967028 8.935992 39 H 9.400905 7.095877 9.311219 4.981607 8.066601 40 H 7.091143 6.243805 7.425376 2.739077 5.604186 41 H 3.370405 5.085748 3.914699 3.164291 4.529150 42 H 3.392303 7.889494 4.569933 6.930131 6.067625 43 H 2.136292 7.998941 4.033319 6.554387 4.565216 44 H 2.766998 5.160433 2.733267 3.624052 2.602089 45 H 4.082607 4.580843 3.813150 2.537048 3.036790 46 H 4.264395 7.233977 6.100514 2.668728 3.062567 47 H 4.444757 8.478925 6.765422 3.927173 2.525941 48 H 3.092325 7.761394 5.618398 3.761697 2.483242 36 37 38 39 40 36 H 0.000000 37 H 2.330172 0.000000 38 H 4.730969 2.467678 0.000000 39 H 6.296690 4.959805 4.299663 0.000000 40 H 4.747265 4.296781 4.960288 2.483224 0.000000 41 H 8.202111 8.751311 10.024752 7.301908 5.424911 42 H 11.084175 12.181388 13.848953 11.546666 9.480964 43 H 9.694809 11.092273 13.061749 11.508272 9.207608 44 H 6.002003 7.021921 8.977987 8.264045 6.083240 45 H 4.754674 5.406578 7.239335 6.639397 4.575165 46 H 5.824371 6.875291 8.441198 6.322150 3.977020 47 H 5.435230 7.019123 8.906707 7.513727 5.112029 48 H 6.733174 8.117075 9.917766 8.033311 5.644220 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956564 2.528129 0.000000 44 H 4.423495 5.905084 4.471727 0.000000 45 H 4.544802 7.154029 6.047048 1.775756 0.000000 46 H 3.528881 6.471439 6.104491 4.764011 4.385179 47 H 4.924769 6.946335 6.032749 4.946501 4.832023 48 H 3.566270 5.209163 4.607180 4.432595 4.734075 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772247 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343063 0.0740530 0.0660921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2709171368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2165554567 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000068 -0.000006 -0.000003 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000001097 -0.000000685 2 9 -0.000000289 -0.000000500 -0.000000145 3 9 0.000001240 0.000000996 0.000000540 4 8 0.000000186 0.000000605 -0.000000335 5 7 -0.000001446 -0.000000479 0.000000471 6 7 -0.000000750 0.000000678 0.000000183 7 7 -0.000000213 0.000000703 0.000000784 8 7 0.000000219 -0.000000293 0.000000249 9 7 -0.000000105 0.000000430 0.000000737 10 6 -0.000001336 0.000001047 0.000001045 11 6 -0.000000902 0.000000559 0.000000931 12 6 0.000000046 0.000000595 0.000000381 13 6 -0.000000009 -0.000000680 -0.000000148 14 6 0.000000693 0.000000030 -0.000000914 15 6 0.000000320 -0.000000043 -0.000000658 16 6 0.000000387 -0.000000646 -0.000000768 17 6 0.000000205 -0.000001054 -0.000000775 18 6 -0.000000949 -0.000000760 -0.000000382 19 6 -0.000000833 0.000000677 -0.000000128 20 6 -0.000000561 -0.000000273 0.000000538 21 6 -0.000000044 -0.000000660 -0.000000382 22 6 -0.000000806 -0.000000206 -0.000000446 23 6 -0.000000435 0.000000115 0.000000730 24 6 0.000000517 0.000000078 0.000000589 25 6 -0.000000343 0.000000212 0.000000039 26 6 -0.000000147 0.000000297 0.000000762 27 6 0.000000818 0.000000278 0.000000308 28 6 0.000000319 0.000001278 -0.000000229 29 6 0.000000741 0.000000329 0.000000164 30 6 0.000000412 -0.000000222 -0.000000150 31 6 0.000000836 -0.000000045 -0.000000692 32 1 -0.000000844 0.000001143 0.000001229 33 1 -0.000000891 0.000000323 0.000000319 34 1 -0.000000116 0.000000102 0.000000347 35 1 0.000000256 -0.000000684 -0.000000580 36 1 -0.000000066 -0.000001191 -0.000001054 37 1 -0.000000738 -0.000000763 -0.000000630 38 1 -0.000000736 -0.000000423 -0.000000185 39 1 0.000000569 0.000000597 0.000000309 40 1 0.000000534 0.000000303 -0.000000412 41 1 0.000001000 0.000000618 0.000000576 42 1 0.000000911 0.000000497 0.000000406 43 1 0.000000290 -0.000000149 -0.000000189 44 1 -0.000000711 -0.000000445 -0.000000489 45 1 -0.000000885 -0.000000503 0.000000279 46 1 0.000001515 -0.000000400 -0.000000254 47 1 0.000001191 -0.000000650 -0.000000856 48 1 0.000001160 -0.000000323 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001515 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000896 RMS 0.000000188 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 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= -3.52D-10 DEPred=-3.96D-10 R= 8.90D-01 Trust test= 8.90D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00258 0.00295 0.00339 0.00386 0.00458 Eigenvalues --- 0.00759 0.00895 0.00942 0.01557 0.01634 Eigenvalues --- 0.01830 0.01894 0.01992 0.02013 0.02108 Eigenvalues --- 0.02135 0.02149 0.02162 0.02166 0.02169 Eigenvalues --- 0.02199 0.02215 0.02238 0.02258 0.02301 Eigenvalues --- 0.02330 0.02350 0.02392 0.02420 0.02468 Eigenvalues --- 0.02548 0.03098 0.03499 0.04599 0.04949 Eigenvalues --- 0.04974 0.05303 0.05370 0.05523 0.05552 Eigenvalues --- 0.05669 0.05749 0.05888 0.07135 0.07424 Eigenvalues --- 0.07957 0.08367 0.08713 0.09202 0.11822 Eigenvalues --- 0.13955 0.14479 0.15073 0.15221 0.15506 Eigenvalues --- 0.15758 0.15839 0.15957 0.15989 0.16003 Eigenvalues --- 0.16026 0.16051 0.16128 0.16954 0.18860 Eigenvalues --- 0.19383 0.19647 0.20299 0.20958 0.21949 Eigenvalues --- 0.22070 0.22417 0.22547 0.23060 0.23251 Eigenvalues --- 0.23722 0.23861 0.24235 0.24355 0.24977 Eigenvalues --- 0.25007 0.25553 0.26093 0.26808 0.27217 Eigenvalues --- 0.28391 0.29197 0.29700 0.30589 0.31161 Eigenvalues --- 0.33141 0.33441 0.36494 0.37259 0.37840 Eigenvalues --- 0.38977 0.39967 0.40528 0.41197 0.42457 Eigenvalues --- 0.43633 0.44331 0.45124 0.45717 0.46217 Eigenvalues --- 0.46491 0.46980 0.47102 0.47744 0.47777 Eigenvalues --- 0.48259 0.48385 0.49012 0.49580 0.49930 Eigenvalues --- 0.50574 0.51221 0.51595 0.51769 0.52141 Eigenvalues --- 0.52994 0.53484 0.54537 0.56864 0.58672 Eigenvalues --- 0.60025 0.60753 0.61106 0.62038 0.62890 Eigenvalues --- 0.64033 0.64735 0.66118 0.67364 0.70862 Eigenvalues --- 0.72926 0.77806 1.37718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.93490346D-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= 2.58169936D-03 Quartic linear search produced a step of -0.12870. Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 -0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 -0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00000 0.00000 1.84223 R7 2.54866 -0.00000 -0.00000 0.00000 -0.00000 2.54866 R8 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 0.00000 2.46123 R14 2.59958 -0.00000 -0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 -0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 -0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 -0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R36 2.05211 -0.00000 -0.00000 0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 -0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 -0.00000 0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 -0.00000 0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 -0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 -0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 0.00000 -0.00000 0.00000 0.00000 2.21138 A15 1.94110 -0.00000 -0.00000 0.00000 0.00000 1.94110 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85837 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 -0.00000 -0.00000 -0.00000 -0.00001 1.93055 A19 1.91935 0.00000 -0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 -0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 -0.00000 -0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 -0.00000 0.00000 0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 -0.00000 -0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 -0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 -0.00000 -0.00000 -0.00000 2.14705 A41 2.15504 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24384 -0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 -0.00000 0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 -0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 -0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 -0.00000 0.00000 -0.00000 3.14468 A85 3.14224 -0.00000 -0.00000 0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D3 0.00840 0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 -0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 0.00000 0.00000 -0.00000 0.00000 1.18929 D6 -0.92880 0.00000 0.00000 -0.00000 0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 -0.00000 0.00000 -3.03232 D8 0.01233 0.00000 -0.00000 0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 -0.00000 0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58725 -0.00000 -0.00000 0.00001 0.00001 -1.58724 D15 2.55582 0.00000 -0.00000 0.00002 0.00002 2.55583 D16 0.50355 -0.00000 -0.00000 0.00002 0.00001 0.50356 D17 1.42500 -0.00000 -0.00000 0.00001 0.00001 1.42501 D18 -0.71512 0.00000 -0.00000 0.00002 0.00002 -0.71510 D19 -2.76739 -0.00000 -0.00000 0.00002 0.00001 -2.76737 D20 -0.00606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 -0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01401 -0.00000 -0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88129 0.00000 -0.00000 0.00002 0.00001 0.88130 D31 3.00775 0.00000 -0.00000 0.00002 0.00001 3.00776 D32 -1.16146 0.00000 -0.00000 0.00002 0.00001 -1.16144 D33 3.01112 -0.00000 -0.00000 0.00001 0.00001 3.01113 D34 -1.14560 -0.00000 -0.00001 0.00001 0.00001 -1.14559 D35 0.96838 -0.00000 -0.00001 0.00001 0.00001 0.96838 D36 -1.17290 -0.00000 -0.00000 0.00001 0.00001 -1.17290 D37 0.95355 -0.00000 -0.00001 0.00001 0.00001 0.95356 D38 3.06753 -0.00000 -0.00001 0.00001 0.00001 3.06754 D39 -1.02053 0.00000 -0.00000 0.00000 -0.00000 -1.02053 D40 1.09888 -0.00000 -0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 -0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 -0.00000 -0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 -0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 -0.00000 -0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 0.00000 -0.00000 0.00000 -0.00000 1.04568 D46 -3.11809 0.00000 -0.00000 0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 -0.00000 0.00000 -0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00001 -0.00001 -0.04909 D49 3.13922 -0.00000 -0.00000 -0.00001 -0.00001 3.13921 D50 2.02709 0.00000 0.00000 -0.00001 -0.00001 2.02708 D51 -1.06779 0.00000 -0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15167 -0.00000 0.00000 -0.00001 -0.00001 -2.15168 D53 1.03664 -0.00000 -0.00000 -0.00001 -0.00001 1.03663 D54 0.99809 0.00000 -0.00000 0.00000 0.00000 0.99809 D55 3.09733 0.00000 -0.00000 0.00000 0.00000 3.09734 D56 -1.08690 0.00000 -0.00000 0.00001 0.00000 -1.08689 D57 -1.12103 -0.00000 -0.00000 0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 -0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 -0.00000 0.00000 0.00000 3.07717 D60 3.08377 0.00000 -0.00000 0.00001 0.00001 3.08377 D61 -1.10017 -0.00000 -0.00000 0.00001 0.00000 -1.10017 D62 0.99878 0.00000 0.00000 0.00001 0.00001 0.99879 D63 2.33916 -0.00000 -0.00000 0.00001 0.00000 2.33916 D64 -0.80060 -0.00000 -0.00000 0.00001 0.00000 -0.80060 D65 -1.81223 0.00000 -0.00000 0.00001 0.00001 -1.81222 D66 1.33120 0.00000 -0.00000 0.00001 0.00000 1.33120 D67 0.27659 0.00000 -0.00000 0.00001 0.00000 0.27659 D68 -2.86317 -0.00000 -0.00000 0.00001 0.00000 -2.86317 D69 -0.01428 0.00000 -0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D71 3.09599 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84877 0.00000 0.00000 0.00000 0.00000 2.84877 D74 -0.29228 0.00000 0.00000 0.00000 0.00001 -0.29228 D75 -0.30747 0.00000 0.00000 0.00000 0.00001 -0.30746 D76 2.83467 0.00000 0.00001 0.00000 0.00001 2.83468 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 -0.00000 -0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 -0.00000 0.00000 -0.00000 -3.13201 D82 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D90 0.00305 0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01072 -0.00000 -0.00000 0.00000 0.00000 0.01072 D92 -3.12743 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 -0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 -0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13114 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 -0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 -0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 -0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.310214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959864 6.679552 2 9 0 -2.064869 10.775461 2.823050 3 9 0 2.419954 9.554923 0.018264 4 8 0 1.044854 8.400302 4.454236 5 7 0 1.092561 11.115117 5.123302 6 7 0 2.056459 10.808953 6.015565 7 7 0 2.800394 12.353834 4.535345 8 7 0 -0.522651 7.364125 6.467372 9 7 0 3.819495 4.317028 11.938810 10 6 0 3.054238 11.580023 5.621919 11 6 0 1.557300 12.026499 4.245354 12 6 0 -0.153846 10.397632 5.125032 13 6 0 -0.095300 9.165688 4.178131 14 6 0 -1.388808 8.304640 4.352358 15 6 0 -1.360945 7.081316 3.429145 16 6 0 -1.512522 7.859440 5.780980 17 6 0 -2.201508 7.289060 8.044137 18 6 0 -0.883913 7.042021 7.755055 19 6 0 3.024889 4.784667 11.230612 20 6 0 0.118505 6.472684 8.662163 21 6 0 -0.083092 6.450251 10.049402 22 6 0 0.864721 5.895771 10.894657 23 6 0 2.044315 5.357267 10.361277 24 6 0 2.261034 5.385450 8.977207 25 6 0 1.304641 5.938966 8.139586 26 6 0 0.032413 9.655123 2.744642 27 6 0 1.175280 9.360381 2.002064 28 6 0 1.310888 9.852733 0.711458 29 6 0 0.338010 10.644861 0.116706 30 6 0 -0.807303 10.946597 0.847591 31 6 0 -0.939700 10.451102 2.135426 32 1 0 4.000601 11.588789 6.144556 33 1 0 0.960605 12.413023 3.431083 34 1 0 0.909678 8.007573 5.336199 35 1 0 -2.252717 8.928880 4.106258 36 1 0 -2.738884 7.090514 8.960613 37 1 0 -0.979770 6.890253 10.475558 38 1 0 0.707539 5.883430 11.968451 39 1 0 3.177436 4.971007 8.569306 40 1 0 1.464461 5.958265 7.066826 41 1 0 1.957820 8.757777 2.446328 42 1 0 0.481257 11.014235 -0.893020 43 1 0 -1.600145 11.560973 0.433739 44 1 0 -0.963098 11.069055 4.832435 45 1 0 -0.321216 10.070220 6.152901 46 1 0 -0.468329 6.485588 3.631274 47 1 0 -2.245125 6.457316 3.585025 48 1 0 -1.336912 7.394332 2.382030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733372 5.428644 0.000000 4 O 4.635852 4.239401 4.785593 0.000000 5 N 5.395430 3.921210 5.500691 2.796453 0.000000 6 N 5.840059 5.213311 6.137779 3.043467 1.348691 7 N 7.584629 5.393885 5.327538 4.326536 2.190161 8 N 2.554907 5.224627 7.419536 2.753807 4.299462 9 N 9.349280 12.626724 13.095560 8.966081 10.005065 10 C 7.131226 5.889503 5.992020 3.938494 2.076760 11 C 6.573742 4.087561 4.972037 3.668179 1.348107 12 C 4.055708 3.015607 5.780458 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983420 5.903748 2.437671 3.827574 15 C 3.743944 3.809142 5.661098 2.928892 5.016115 16 C 1.739058 4.190180 7.179688 2.931374 4.221188 17 C 1.716554 6.279602 9.534500 4.965996 5.832742 18 C 2.543372 6.297451 8.779986 4.057151 5.236667 19 C 8.189620 11.510097 12.199920 7.931748 9.005983 20 C 3.981884 7.574711 9.461176 4.720220 5.918150 21 C 4.704448 8.651880 10.794811 6.031653 6.885462 22 C 6.078539 9.876472 11.580331 6.912608 7.784730 23 C 6.764178 10.152195 11.168676 6.719532 7.841878 24 C 6.290059 9.254150 9.882936 5.570071 7.003356 25 C 4.972819 7.937936 8.959628 4.439309 5.994622 26 C 5.247967 2.379053 3.625400 2.349963 2.985552 27 C 6.423166 3.629744 2.350005 2.636648 3.581630 28 C 7.600532 4.087296 1.341356 4.023521 4.594089 29 C 7.836420 3.621489 2.352051 4.934758 5.084928 30 C 6.908815 2.348020 3.611057 4.787692 4.681836 31 C 5.576035 1.357955 4.070969 3.677107 3.674017 32 H 7.901677 6.963033 6.645789 4.664769 3.118336 33 H 6.786321 3.493537 4.684631 4.141964 2.136721 34 H 4.132462 4.777556 5.740702 0.974868 3.120192 35 H 2.848922 2.256495 6.239991 3.357746 4.123699 36 H 2.454828 7.190466 10.613790 6.028238 6.752951 37 H 4.430260 8.650615 11.314309 6.529599 7.126757 38 H 6.783470 10.735761 12.618209 7.931699 8.624086 39 H 7.116258 9.705302 9.731720 5.765567 7.346546 40 H 4.906162 7.326061 7.970642 3.600727 5.523469 41 H 6.566395 4.516082 2.597019 2.234500 3.670411 42 H 8.875733 4.510981 2.592022 5.978582 6.048141 43 H 7.343862 2.557696 4.511990 5.757626 5.425998 44 H 4.149694 2.310352 6.075680 3.361124 2.076646 45 H 3.449120 3.824343 6.738940 2.745949 2.037314 46 H 4.226700 4.648136 5.551291 2.575484 5.108333 47 H 3.521455 4.388561 6.639271 3.918505 5.933090 48 H 4.641974 3.486610 4.936556 3.313431 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326983 6.298615 0.000000 9 N 8.963159 10.974521 7.620739 0.000000 10 C 1.321010 1.357889 5.593096 9.656077 0.000000 11 C 2.205725 1.317773 5.567880 11.123971 2.082089 12 C 2.418198 3.591934 3.337672 9.959355 3.454960 13 C 3.272087 4.321680 2.944297 9.953053 4.222929 14 C 4.572494 5.829139 2.471453 10.029044 5.663972 15 C 5.680096 6.807339 3.164419 10.338891 6.673864 16 C 4.635977 6.352356 1.302427 8.882453 5.892651 17 C 5.885154 7.936156 2.304427 7.762340 7.204330 18 C 5.085409 7.221911 1.375641 6.859405 6.375952 19 C 8.026618 10.107882 6.475114 1.162596 8.811081 20 C 5.437221 7.668838 2.454150 5.392643 6.629217 21 C 6.312511 8.577389 3.722810 4.832255 7.467261 22 C 7.026033 9.267915 4.866386 3.509041 8.056455 23 C 6.971817 9.135922 5.077331 2.592677 7.886960 24 C 6.182844 8.281269 4.238317 3.513035 7.089419 25 C 5.365955 7.508553 2.857687 4.836246 6.420378 26 C 4.015846 4.260443 4.406302 11.285831 4.595149 27 C 4.356951 4.244911 5.177546 11.452781 4.643344 28 C 5.440936 4.805856 6.533421 12.766776 5.489575 29 C 6.146261 5.339315 7.199648 13.853676 6.209653 30 C 5.909994 5.347459 6.670613 13.724926 6.173081 31 C 4.915333 4.834077 5.335646 12.505325 5.420483 32 H 2.098683 2.148337 6.197726 9.299715 1.081124 33 H 3.233184 2.146561 6.075399 12.087175 3.142762 34 H 3.102317 4.806886 1.935237 8.104421 4.176502 35 H 5.074359 6.119506 3.319103 10.931139 6.122872 36 H 6.745029 8.830013 3.347059 7.718433 8.053746 37 H 6.668316 8.912154 4.061904 5.638753 7.862885 38 H 7.843292 10.074584 5.828181 3.484073 8.845148 39 H 6.469915 8.421469 4.882190 3.491918 7.237497 40 H 4.998478 7.006883 2.506870 5.654740 6.018247 41 H 4.117827 4.243294 4.925830 10.643933 4.387662 42 H 7.088861 6.053104 8.276866 14.854369 7.027431 43 H 6.715137 6.067664 7.428274 14.636048 6.969997 44 H 3.253486 3.987830 4.073515 10.907045 4.125938 45 H 2.493576 4.192353 2.731743 9.149942 3.735657 46 H 5.545347 6.777773 2.969551 9.597044 6.505721 47 H 6.583911 7.818522 3.478095 10.542588 7.646850 48 H 6.031349 6.808136 4.165808 11.286735 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747971 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550969 1.532847 0.000000 16 C 5.398734 2.952742 2.506776 1.501489 2.481850 17 C 7.141619 4.730466 4.785797 3.914220 4.695515 18 C 6.566775 4.325522 4.233941 3.664351 4.352310 19 C 10.168174 8.881882 8.869409 8.898388 9.239753 20 C 7.240386 5.290622 5.234933 4.919601 5.472083 21 C 8.214158 6.311595 6.468815 6.131881 6.771924 22 C 9.070762 7.388694 7.531648 7.326849 7.879910 23 C 9.062027 7.593118 7.570556 7.521997 7.913444 24 C 8.184693 6.767042 6.547797 6.575123 6.839276 25 C 7.230971 5.576237 5.297613 5.214804 5.531598 26 C 3.193875 2.500454 1.520115 2.535434 3.005740 27 C 3.505207 3.549000 2.527360 3.634971 3.696367 28 C 4.156249 4.682094 3.803580 4.789687 4.712246 29 C 4.521208 5.038490 4.344063 5.138023 5.153402 30 C 4.278122 4.361751 3.843316 4.427356 4.680954 31 C 3.628868 3.091629 2.556940 3.118299 3.634090 32 H 3.125424 4.440463 5.149238 6.560742 7.512453 33 H 1.080964 2.858892 3.495454 4.821545 5.815212 34 H 4.214394 2.624510 1.921544 2.517782 3.106531 35 H 4.912313 2.756881 2.171564 1.093883 2.160377 36 H 8.065656 5.686047 5.845256 4.953062 5.700521 37 H 8.463639 6.450735 6.754071 6.297728 7.059301 38 H 9.904828 8.243324 8.491576 8.262070 8.867543 39 H 8.432162 7.239386 6.898447 7.053109 7.174369 40 H 6.692741 5.108567 4.589659 4.584207 4.740979 41 H 3.752526 3.784668 2.716769 3.877912 3.845862 42 H 5.346535 6.082805 5.428270 6.192983 6.127207 43 H 4.971376 5.045134 4.692805 5.099406 5.394163 44 H 2.759306 1.091473 2.191802 2.837904 4.246124 45 H 3.315808 1.091662 2.183789 2.738427 4.175336 46 H 5.931438 4.199321 2.760641 2.162450 1.092022 47 H 6.775711 4.719233 3.508390 2.175933 1.093366 48 H 5.771084 4.235979 2.811633 2.171071 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613686 5.696831 0.000000 20 C 3.589507 2.535919 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412310 3.772097 2.452293 2.423571 23 C 6.315939 5.208452 4.266768 1.430084 2.799980 24 C 5.529577 4.940510 3.758800 2.454027 2.423172 25 C 4.145800 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724701 10.231713 6.719553 27 C 4.874147 7.224937 6.535440 10.465386 7.335699 28 C 6.135545 8.525112 7.894904 11.801513 8.721251 29 C 6.577768 8.975228 8.533342 12.848350 9.512102 30 C 5.862269 8.192171 7.935026 12.667368 9.052102 31 C 4.509423 6.819350 6.573064 11.425798 7.716599 32 H 6.665940 7.782174 6.864786 8.550793 6.898082 33 H 5.689770 7.585132 7.137691 11.103411 7.959959 34 H 2.467149 4.186725 3.162297 7.043106 3.747516 35 H 2.120444 4.265973 4.329847 9.786932 5.693141 36 H 3.493606 1.080797 2.212835 6.609910 2.938615 37 H 4.823091 2.750181 2.726419 4.587036 2.160780 38 H 6.864262 5.083168 4.650566 2.668670 3.409651 39 H 6.173615 5.880665 4.631054 2.672180 3.408917 40 H 3.759028 4.020632 2.676387 4.598846 2.149727 41 H 4.895936 7.126893 6.261138 9.699891 6.873233 42 H 7.646578 10.047235 9.614123 13.865787 10.585783 43 H 6.503999 8.748088 8.633399 13.560300 9.826057 44 H 3.391642 5.112441 4.976443 9.815001 6.079746 45 H 2.538717 3.853197 3.471817 8.057086 4.408176 46 H 2.756636 4.808621 4.181853 8.534966 5.065016 47 H 2.706451 4.536230 4.425372 9.435348 5.600385 48 H 3.435117 5.728706 5.403585 10.204561 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977723 9.013780 8.973987 7.876658 6.673366 27 C 8.649393 9.548727 9.308951 8.101330 7.027944 28 C 10.035799 10.934083 10.670807 9.443622 8.396112 29 C 10.790298 11.789636 11.654242 10.481789 9.351279 30 C 10.267177 11.368819 11.396603 10.316574 9.094497 31 C 8.909074 10.036489 10.125025 9.094806 7.838774 32 H 7.637338 8.050320 7.774294 7.037856 6.570301 33 H 8.969174 9.909021 9.949156 9.046402 8.012601 34 H 5.062126 5.946275 5.793352 4.686004 3.506296 35 H 6.794986 8.062291 8.387262 7.527017 6.153220 36 H 2.940855 4.260741 5.276836 5.282680 4.283719 37 H 1.085930 2.137005 3.392374 3.874571 3.402976 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155069 1.085329 2.151503 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203458 8.986668 8.614950 7.356420 6.386355 42 H 11.869500 12.856712 12.692661 11.500966 10.393474 43 H 10.994631 12.149111 12.260671 11.226604 9.971200 44 H 7.023141 8.176450 8.499244 7.738057 6.511352 45 H 5.323870 6.427809 6.746709 6.049114 4.863907 46 H 6.429776 7.408215 7.271824 6.102355 4.875151 47 H 6.816348 7.963491 8.094874 7.108445 5.797719 48 H 7.826363 8.919512 8.902287 7.776708 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571804 5.487120 6.306109 7.116217 7.182352 33 H 2.989774 3.377396 3.751552 3.807770 3.456925 34 H 3.193773 3.607920 4.995380 5.875815 5.633248 35 H 2.757399 4.045367 5.007740 5.056974 4.096256 36 H 7.272937 8.300264 9.595784 10.015755 9.188118 37 H 8.272611 9.085476 10.457583 11.096821 10.448991 38 H 9.987999 10.565834 11.951540 12.777779 12.312755 39 H 8.109182 8.148858 9.437215 10.568888 10.545649 40 H 5.865049 6.108177 7.455277 8.457969 8.289948 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861369 4.910288 3.989768 45 H 3.451607 4.469096 5.685101 6.099216 5.399132 46 H 3.329086 3.690557 4.798813 5.504718 5.269193 47 H 4.014897 4.757386 5.694864 6.019748 5.451103 48 H 2.667905 3.212605 3.980626 4.301511 3.905583 31 32 33 34 35 31 C 0.000000 32 H 6.463283 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431250 4.799204 4.800005 0.000000 35 H 2.815201 7.094629 4.787541 3.516006 0.000000 36 H 7.817531 8.578188 8.520036 5.223923 5.213512 37 H 9.068575 8.101723 9.159185 5.588508 6.807670 38 H 10.966559 8.792789 10.751106 6.967038 8.935992 39 H 9.400908 7.095918 9.311245 4.981610 8.066605 40 H 7.091141 6.243828 7.425388 2.739072 5.604188 41 H 3.370405 5.085712 3.914716 3.164295 4.529158 42 H 3.392303 7.889447 4.569929 6.930132 6.067627 43 H 2.136291 7.998910 4.033299 6.554386 4.565212 44 H 2.766997 5.160435 2.733252 3.624050 2.602076 45 H 4.082610 4.580854 3.813146 2.537048 3.036791 46 H 4.264393 7.233988 6.100525 2.668728 3.062568 47 H 4.444750 8.478933 6.765415 3.927173 2.525939 48 H 3.092319 7.761386 5.618394 3.761695 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330159 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296688 4.959805 4.299663 0.000000 40 H 4.747265 4.296780 4.960289 2.483226 0.000000 41 H 8.202116 8.751320 10.024764 7.301914 5.424912 42 H 11.084177 12.181395 13.848964 11.546670 9.480963 43 H 9.694809 11.092277 13.061757 11.508275 9.207605 44 H 6.002005 7.021930 8.977999 8.264044 6.083233 45 H 4.754683 5.406593 7.239349 6.639394 4.575158 46 H 5.824364 6.875285 8.441196 6.322161 3.977029 47 H 5.435226 7.019116 8.906705 7.513743 5.112046 48 H 6.733171 8.117071 9.917766 8.033320 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423492 5.905083 4.471727 0.000000 45 H 4.544798 7.154029 6.047051 1.775758 0.000000 46 H 3.528901 6.471444 6.104487 4.764006 4.385183 47 H 4.924784 6.946334 6.032738 4.946490 4.832027 48 H 3.566283 5.209163 4.607171 4.432586 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2703774235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2160157210 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000001090 -0.000000890 2 9 -0.000000089 -0.000000520 -0.000000440 3 9 0.000001017 0.000001093 0.000000635 4 8 0.000000358 0.000000322 0.000000253 5 7 -0.000000753 0.000000370 0.000000195 6 7 -0.000000770 0.000000352 0.000000774 7 7 -0.000001264 0.000000753 0.000000924 8 7 0.000000135 -0.000000451 -0.000000293 9 7 -0.000000362 0.000000586 0.000000552 10 6 -0.000000972 0.000000901 0.000000835 11 6 -0.000000440 0.000000520 0.000000668 12 6 -0.000000591 -0.000000276 0.000000077 13 6 0.000000225 -0.000000079 -0.000000040 14 6 0.000000253 -0.000000525 -0.000000411 15 6 0.000001090 -0.000000363 -0.000000483 16 6 0.000000159 -0.000000586 -0.000000506 17 6 -0.000000434 -0.000000957 -0.000000767 18 6 0.000000084 -0.000000510 -0.000000486 19 6 -0.000000264 0.000000317 0.000000373 20 6 -0.000000007 -0.000000395 -0.000000504 21 6 -0.000000679 -0.000000463 -0.000000256 22 6 -0.000000436 -0.000000319 0.000000025 23 6 -0.000000161 0.000000117 -0.000000006 24 6 -0.000000109 0.000000417 0.000000166 25 6 0.000000232 0.000000068 0.000000171 26 6 0.000000484 0.000000167 -0.000000054 27 6 0.000000619 0.000000515 0.000000203 28 6 0.000000823 0.000000565 0.000000496 29 6 0.000000692 0.000000451 0.000000203 30 6 0.000000414 -0.000000000 -0.000000060 31 6 0.000000228 -0.000000058 -0.000000230 32 1 -0.000001101 0.000001060 0.000001194 33 1 -0.000000725 0.000000357 0.000000432 34 1 0.000000170 0.000000253 -0.000000028 35 1 0.000000250 -0.000000685 -0.000000608 36 1 -0.000000523 -0.000001235 -0.000000806 37 1 -0.000000830 -0.000000761 -0.000000394 38 1 -0.000000852 -0.000000386 -0.000000012 39 1 0.000000275 0.000000624 0.000000466 40 1 0.000000350 0.000000209 0.000000149 41 1 0.000000637 0.000000755 0.000000405 42 1 0.000000830 0.000000572 0.000000198 43 1 0.000000322 -0.000000189 -0.000000267 44 1 -0.000000615 -0.000000260 -0.000000114 45 1 -0.000000701 -0.000000298 -0.000000039 46 1 0.000001046 -0.000000054 -0.000000378 47 1 0.000001082 -0.000000636 -0.000000786 48 1 0.000001118 -0.000000249 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000055 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 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 62 63 64 65 66 67 68 69 70 73 74 75 76 77 78 79 80 DE= -4.09D-12 DEPred=-2.31D-11 R= 1.77D-01 Trust test= 1.77D-01 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00002 0.00270 0.00311 0.00373 0.00491 Eigenvalues --- 0.00632 0.00917 0.00986 0.01286 0.01583 Eigenvalues --- 0.01676 0.01851 0.01894 0.02049 0.02101 Eigenvalues --- 0.02137 0.02142 0.02155 0.02162 0.02172 Eigenvalues --- 0.02197 0.02209 0.02233 0.02268 0.02298 Eigenvalues --- 0.02300 0.02343 0.02399 0.02433 0.02541 Eigenvalues --- 0.02562 0.02877 0.03431 0.03877 0.04616 Eigenvalues --- 0.04904 0.05042 0.05279 0.05492 0.05551 Eigenvalues --- 0.05656 0.05704 0.05809 0.07121 0.07257 Eigenvalues --- 0.08126 0.08242 0.08798 0.09070 0.12311 Eigenvalues --- 0.12992 0.14616 0.14883 0.15129 0.15485 Eigenvalues --- 0.15764 0.15840 0.15951 0.15987 0.16009 Eigenvalues --- 0.16021 0.16058 0.16135 0.16768 0.17825 Eigenvalues --- 0.19524 0.19678 0.20289 0.21137 0.21945 Eigenvalues --- 0.22162 0.22354 0.22594 0.23038 0.23221 Eigenvalues --- 0.23782 0.24000 0.24262 0.24392 0.24963 Eigenvalues --- 0.25001 0.25463 0.26301 0.26785 0.27178 Eigenvalues --- 0.28126 0.28829 0.29711 0.30327 0.31490 Eigenvalues --- 0.32823 0.33005 0.36054 0.36581 0.37617 Eigenvalues --- 0.38378 0.39827 0.40036 0.42727 0.43119 Eigenvalues --- 0.44103 0.44596 0.45015 0.45419 0.46059 Eigenvalues --- 0.46407 0.47030 0.47259 0.47458 0.47804 Eigenvalues --- 0.47887 0.48439 0.49340 0.49706 0.50174 Eigenvalues --- 0.51025 0.51210 0.51511 0.51932 0.52016 Eigenvalues --- 0.53007 0.54420 0.54553 0.56545 0.58656 Eigenvalues --- 0.59767 0.60926 0.61178 0.62492 0.62912 Eigenvalues --- 0.64639 0.64825 0.66133 0.67176 0.70654 Eigenvalues --- 0.73039 0.77659 1.37761 Eigenvalue 1 is 1.59D-05 Eigenvector: D76 D75 D13 A85 D67 1 0.27417 0.25974 -0.22124 0.21019 -0.20053 D65 D68 D66 D17 D63 1 -0.19873 -0.19326 -0.19146 0.19140 -0.18359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.06236384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00005090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 -0.00001 -0.00001 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 0.00000 0.00000 0.00000 1.84224 R7 2.54866 0.00000 0.00000 0.00001 0.00001 2.54867 R8 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00001 -0.00001 2.49022 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 0.00001 0.00001 2.59960 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 0.00001 0.00001 2.89667 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06617 R28 2.06578 0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77207 R32 2.70247 0.00000 0.00000 -0.00001 -0.00001 2.70246 R33 2.64938 0.00000 0.00000 0.00001 0.00001 2.64938 R34 2.64890 -0.00000 0.00000 0.00001 0.00001 2.64890 R35 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00001 -0.00001 2.64960 R38 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00001 -0.00001 2.64791 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04973 R50 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56260 A2 1.86042 -0.00000 0.00000 -0.00001 -0.00001 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00001 0.00001 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96358 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00001 -0.00001 2.14362 A14 2.21138 0.00000 0.00000 0.00001 0.00001 2.21139 A15 1.94110 -0.00000 0.00000 0.00000 0.00000 1.94111 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00001 -0.00001 1.91934 A20 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89995 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00001 -0.00001 1.92889 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91550 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00001 0.00001 1.89463 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15504 A42 1.92694 -0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20946 0.00000 0.00000 0.00001 0.00001 2.20947 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08920 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 0.00001 0.00001 2.09102 A55 2.10481 0.00000 0.00000 -0.00001 -0.00001 2.10480 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09724 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09214 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 -0.00000 0.00000 -0.00001 -0.00001 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00001 0.00001 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 -0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.14468 -0.00000 0.00000 -0.00001 -0.00001 3.14468 A85 3.14223 0.00000 0.00000 0.00005 0.00005 3.14228 D1 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00001 -0.00001 0.00839 D4 -3.10463 -0.00000 0.00000 -0.00001 -0.00001 -3.10464 D5 1.18929 -0.00000 0.00000 0.00001 0.00001 1.18930 D6 -0.92880 0.00000 0.00000 0.00001 0.00001 -0.92879 D7 -3.03232 -0.00000 0.00000 0.00001 0.00001 -3.03231 D8 0.01233 0.00000 0.00000 0.00001 0.00001 0.01234 D9 3.04806 0.00000 0.00000 0.00003 0.00003 3.04810 D10 -0.01516 -0.00000 0.00000 -0.00001 -0.00001 -0.01517 D11 3.12939 -0.00000 0.00000 -0.00002 -0.00002 3.12937 D12 -3.03822 -0.00000 0.00000 -0.00004 -0.00004 -3.03826 D13 0.10633 -0.00000 0.00000 -0.00005 -0.00005 0.10629 D14 -1.58724 0.00000 0.00000 0.00001 0.00001 -1.58723 D15 2.55583 -0.00000 0.00000 0.00001 0.00001 2.55584 D16 0.50356 -0.00000 0.00000 0.00001 0.00001 0.50357 D17 1.42501 0.00000 0.00000 0.00004 0.00004 1.42505 D18 -0.71510 -0.00000 0.00000 0.00004 0.00004 -0.71506 D19 -2.76737 -0.00000 0.00000 0.00004 0.00004 -2.76734 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00001 -0.00001 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00001 -0.00001 -3.13630 D24 0.01047 0.00000 0.00000 0.00001 0.00001 0.01048 D25 -3.13423 0.00000 0.00000 0.00002 0.00002 -3.13420 D26 -0.00714 -0.00000 0.00000 0.00001 0.00001 -0.00714 D27 3.13278 -0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01400 0.00000 0.00000 -0.00001 -0.00001 0.01399 D29 -3.14046 0.00000 0.00000 0.00001 0.00001 -3.14045 D30 0.88130 -0.00000 0.00000 0.00003 0.00003 0.88133 D31 3.00776 -0.00000 0.00000 0.00002 0.00002 3.00779 D32 -1.16144 0.00000 0.00000 0.00002 0.00002 -1.16142 D33 3.01113 -0.00000 0.00000 0.00003 0.00003 3.01116 D34 -1.14559 -0.00000 0.00000 0.00002 0.00002 -1.14557 D35 0.96838 0.00000 0.00000 0.00002 0.00002 0.96841 D36 -1.17290 -0.00000 0.00000 0.00003 0.00003 -1.17287 D37 0.95356 -0.00000 0.00000 0.00003 0.00003 0.95359 D38 3.06754 0.00000 0.00000 0.00003 0.00003 3.06757 D39 -1.02053 -0.00000 0.00000 -0.00000 -0.00000 -1.02054 D40 1.09888 0.00000 0.00000 -0.00001 -0.00001 1.09887 D41 -3.11900 -0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00001 -0.00001 -1.02314 D44 1.04217 0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 0.00000 0.00000 -0.00001 -0.00001 -3.11810 D47 -1.05279 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00002 -0.00002 -0.04911 D49 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00001 -0.00001 2.02707 D51 -1.06780 0.00000 0.00000 0.00001 0.00001 -1.06779 D52 -2.15168 -0.00000 0.00000 -0.00001 -0.00001 -2.15169 D53 1.03663 -0.00000 0.00000 0.00001 0.00001 1.03664 D54 0.99809 -0.00000 0.00000 0.00001 0.00001 0.99810 D55 3.09734 0.00000 0.00000 0.00001 0.00001 3.09735 D56 -1.08689 -0.00000 0.00000 0.00001 0.00001 -1.08688 D57 -1.12103 -0.00000 0.00000 0.00001 0.00001 -1.12102 D58 0.97821 0.00000 0.00000 0.00001 0.00001 0.97823 D59 3.07717 -0.00000 0.00000 0.00001 0.00001 3.07718 D60 3.08377 -0.00000 0.00000 0.00001 0.00001 3.08378 D61 -1.10017 -0.00000 0.00000 0.00001 0.00001 -1.10016 D62 0.99879 -0.00000 0.00000 0.00001 0.00001 0.99880 D63 2.33916 -0.00000 0.00000 -0.00005 -0.00005 2.33912 D64 -0.80060 -0.00000 0.00000 -0.00004 -0.00004 -0.80064 D65 -1.81222 -0.00000 0.00000 -0.00005 -0.00005 -1.81227 D66 1.33120 -0.00000 0.00000 -0.00005 -0.00005 1.33116 D67 0.27659 -0.00000 0.00000 -0.00005 -0.00005 0.27654 D68 -2.86317 0.00000 0.00000 -0.00005 -0.00005 -2.86321 D69 -0.01428 -0.00000 0.00000 0.00001 0.00001 -0.01427 D70 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D71 3.09600 -0.00000 0.00000 0.00001 0.00001 3.09601 D72 -0.03162 -0.00000 0.00000 -0.00001 -0.00001 -0.03163 D73 2.84877 -0.00000 0.00000 0.00003 0.00003 2.84881 D74 -0.29228 -0.00000 0.00000 0.00004 0.00004 -0.29224 D75 -0.30746 -0.00000 0.00000 0.00006 0.00006 -0.30740 D76 2.83468 -0.00000 0.00000 0.00006 0.00006 2.83473 D77 3.12862 0.00000 0.00000 0.00001 0.00001 3.12863 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00001 -0.00001 0.00312 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00001 0.00001 0.01946 D89 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12743 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13920 -0.00000 0.00000 0.00001 0.00001 3.13921 D100 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D101 -3.09797 0.00000 0.00000 0.00001 0.00001 -3.09797 D102 0.02883 0.00000 0.00000 0.00002 0.00002 0.02885 D103 -0.00075 0.00000 0.00000 -0.00001 -0.00001 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00002 -0.00002 3.09507 D107 -3.13113 -0.00000 0.00000 0.00002 0.00002 -3.13112 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 0.00001 0.00001 0.00225 D111 0.01478 -0.00000 0.00000 -0.00001 -0.00001 0.01477 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 0.00001 0.00001 -3.14103 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00001 -0.00001 3.13770 D117 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D118 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13949 D120 0.00201 0.00000 0.00000 0.00001 0.00001 0.00202 D121 3.13170 0.00000 0.00000 -0.00001 -0.00001 3.13170 D122 0.00144 0.00000 0.00000 0.00001 0.00001 0.00145 D123 -0.00981 0.00000 0.00000 -0.00001 -0.00001 -0.00982 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.301786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998036 7.959957 6.679599 2 9 0 -2.064857 10.775466 2.823015 3 9 0 2.420000 9.554875 0.018306 4 8 0 1.044843 8.400301 4.454265 5 7 0 1.092538 11.115156 5.123270 6 7 0 2.056456 10.809007 6.015522 7 7 0 2.800321 12.353946 4.535326 8 7 0 -0.522659 7.364112 6.467379 9 7 0 3.819487 4.316973 11.938788 10 6 0 3.054203 11.580120 5.621884 11 6 0 1.557243 12.026565 4.245332 12 6 0 -0.153856 10.397651 5.125022 13 6 0 -0.095305 9.165693 4.178140 14 6 0 -1.388812 8.304648 4.352375 15 6 0 -1.360948 7.081309 3.429179 16 6 0 -1.512524 7.859464 5.781002 17 6 0 -2.201498 7.289130 8.044174 18 6 0 -0.883918 7.042025 7.755073 19 6 0 3.024890 4.784594 11.230569 20 6 0 0.118502 6.472662 8.662165 21 6 0 -0.083085 6.450202 10.049409 22 6 0 0.864732 5.895704 10.894643 23 6 0 2.044319 5.357209 10.361250 24 6 0 2.261030 5.385414 8.977184 25 6 0 1.304638 5.938946 8.139573 26 6 0 0.032419 9.655106 2.744643 27 6 0 1.175297 9.360359 2.002086 28 6 0 1.310922 9.852693 0.711477 29 6 0 0.338058 10.644819 0.116701 30 6 0 -0.807264 10.946572 0.847569 31 6 0 -0.939682 10.451085 2.135406 32 1 0 4.000569 11.588909 6.144517 33 1 0 0.960532 12.413064 3.431062 34 1 0 0.909647 8.007583 5.336232 35 1 0 -2.252719 8.928884 4.106263 36 1 0 -2.738868 7.090620 8.960661 37 1 0 -0.979759 6.890201 10.475580 38 1 0 0.707552 5.883344 11.968436 39 1 0 3.177427 4.970980 8.569267 40 1 0 1.464447 5.958263 7.066810 41 1 0 1.957829 8.757756 2.446364 42 1 0 0.481326 11.014186 -0.893025 43 1 0 -1.600096 11.560948 0.433699 44 1 0 -0.963120 11.069059 4.832426 45 1 0 -0.321205 10.070246 6.152897 46 1 0 -0.468338 6.485581 3.631328 47 1 0 -2.245134 6.457314 3.585058 48 1 0 -1.336902 7.394307 2.382059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865301 0.000000 3 F 8.733367 5.428644 0.000000 4 O 4.635827 4.239413 4.785585 0.000000 5 N 5.395391 3.921187 5.500662 2.796476 0.000000 6 N 5.840032 5.213296 6.137720 3.043476 1.348696 7 N 7.584589 5.393845 5.327561 4.326613 2.190159 8 N 2.554909 5.224662 7.419516 2.753793 4.299514 9 N 9.349280 12.626756 13.095498 8.966064 10.005141 10 C 7.131195 5.889474 5.991987 3.938541 2.076761 11 C 6.573700 4.087523 4.972056 3.668242 1.348107 12 C 4.055665 3.015611 5.780446 2.424088 1.438164 13 C 4.017082 2.882164 4.876724 1.400716 2.470759 14 C 2.850330 2.983441 5.903751 2.437665 3.827575 15 C 3.743970 3.809162 5.661109 2.928887 5.016121 16 C 1.739058 4.190206 7.179681 2.931358 4.221196 17 C 1.716551 6.279626 9.534484 4.965972 5.832738 18 C 2.543371 6.297491 8.779968 4.057138 5.236713 19 C 8.189622 11.510128 12.199849 7.931722 9.006059 20 C 3.981888 7.574751 9.461143 4.720204 5.918216 21 C 4.704457 8.651942 10.794788 6.031645 6.885545 22 C 6.078546 9.876525 11.580289 6.912591 7.784814 23 C 6.764185 10.152232 11.168617 6.719511 7.841956 24 C 6.290067 9.254175 9.882872 5.570049 7.003426 25 C 4.972827 7.937960 8.959573 4.439286 5.994683 26 C 5.247958 2.379058 3.625397 2.349967 2.985543 27 C 6.423158 3.629745 2.350001 2.636647 3.581613 28 C 7.600530 4.087296 1.341355 4.023519 4.594064 29 C 7.836430 3.621492 2.352051 4.934761 5.084898 30 C 6.908830 2.348022 3.611056 4.787698 4.681804 31 C 5.576041 1.357957 4.070966 3.677114 3.673996 32 H 7.901651 6.963007 6.645747 4.664814 3.118338 33 H 6.786267 3.493484 4.684677 4.142019 2.136717 34 H 4.132420 4.777563 5.740697 0.974870 3.120227 35 H 2.848925 2.256520 6.239997 3.357740 4.123692 36 H 2.454824 7.190485 10.613773 6.028212 6.752935 37 H 4.430270 8.650692 11.314302 6.529598 7.126843 38 H 6.783473 10.735820 12.618170 7.931683 8.624174 39 H 7.116261 9.705308 9.731635 5.765535 7.346602 40 H 4.906167 7.326065 7.970577 3.600696 5.523515 41 H 6.566381 4.516085 2.597011 2.234499 3.670407 42 H 8.875748 4.510985 2.592020 5.978583 6.048106 43 H 7.343885 2.557698 4.511990 5.757634 5.425964 44 H 4.149632 2.310358 6.075690 3.361130 2.076643 45 H 3.449081 3.824365 6.738918 2.745934 2.037312 46 H 4.226714 4.648156 5.551305 2.575479 5.108345 47 H 3.521502 4.388581 6.639283 3.918504 5.933098 48 H 4.642001 3.486630 4.936567 3.313423 5.221219 6 7 8 9 10 6 N 0.000000 7 N 2.265205 0.000000 8 N 4.327044 6.298687 0.000000 9 N 8.963251 10.974648 7.620736 0.000000 10 C 1.321009 1.357892 5.593167 9.656203 0.000000 11 C 2.205729 1.317770 5.567940 11.124066 2.082090 12 C 2.418199 3.591934 3.337708 9.959393 3.454959 13 C 3.272084 4.321711 2.944306 9.953057 4.222943 14 C 4.572499 5.829161 2.471451 10.029038 5.663987 15 C 5.680102 6.807380 3.164391 10.338855 6.673890 16 C 4.635992 6.352378 1.302428 8.882450 5.892673 17 C 5.885162 7.936156 2.304432 7.762345 7.204337 18 C 5.085468 7.221973 1.375647 6.859403 6.376017 19 C 8.026713 10.108007 6.475106 1.162596 8.811208 20 C 5.437304 7.668928 2.454152 5.392638 6.629312 21 C 6.312611 8.577490 3.722821 4.832235 7.467370 22 C 7.026135 9.268026 4.866389 3.509018 8.056572 23 C 6.971914 9.136041 5.077329 2.592670 7.887083 24 C 6.182932 8.281387 4.238312 3.513041 7.089538 25 C 5.366033 7.508654 2.857682 4.836249 6.420481 26 C 4.015827 4.260465 4.406305 11.285825 4.595146 27 C 4.356913 4.244947 5.177537 11.452752 4.643335 28 C 5.440888 4.805871 6.533411 12.766739 5.489547 29 C 6.146214 5.339298 7.199651 13.853654 6.209611 30 C 5.909954 5.347422 6.670628 13.724925 6.173037 31 C 4.915309 4.834058 5.335663 12.505333 5.420458 32 H 2.098681 2.148342 6.197801 9.299862 1.081125 33 H 3.233185 2.146559 6.075442 12.087255 3.142762 34 H 3.102351 4.806971 1.935213 8.104414 4.176570 35 H 5.074360 6.119506 3.319109 10.931142 6.122873 36 H 6.745026 8.829994 3.347064 7.718444 8.053739 37 H 6.668415 8.912246 4.061922 5.638728 7.862986 38 H 7.843397 10.074696 5.828183 3.484040 8.845267 39 H 6.469988 8.421584 4.882177 3.491939 7.237609 40 H 4.998539 7.006977 2.506855 5.654752 6.018339 41 H 4.117797 4.243364 4.925812 10.643893 4.387676 42 H 7.088806 6.053073 8.276869 14.854340 7.027376 43 H 6.715098 6.067607 7.428297 14.636057 6.969945 44 H 3.253488 3.987818 4.073537 10.907080 4.125931 45 H 2.493574 4.192344 2.731784 9.149974 3.735649 46 H 5.545356 6.777835 2.969503 9.596989 6.505761 47 H 6.583925 7.818561 3.478071 10.542557 7.646880 48 H 6.031344 6.808170 4.165782 11.286692 6.877448 11 12 13 14 15 11 C 0.000000 12 C 2.520928 0.000000 13 C 3.304545 1.554907 0.000000 14 C 4.747985 2.550051 1.563623 0.000000 15 C 5.799785 3.915493 2.550971 1.532850 0.000000 16 C 5.398749 2.952741 2.506773 1.501488 2.481849 17 C 7.141613 4.730453 4.785787 3.914219 4.695518 18 C 6.566825 4.325550 4.233949 3.664353 4.352294 19 C 10.168268 8.881922 8.869408 8.898376 9.239706 20 C 7.240458 5.290661 5.234942 4.919600 5.472054 21 C 8.214245 6.311651 6.468836 6.131891 6.771904 22 C 9.070853 7.388746 7.531661 7.326851 7.879878 23 C 9.062120 7.593162 7.570561 7.521992 7.913405 24 C 8.184781 6.767078 6.547797 6.575114 6.839236 25 C 7.231047 5.576268 5.297611 5.214795 5.531560 26 C 3.193897 2.500455 1.520115 2.535436 3.005743 27 C 3.505238 3.548993 2.527357 3.634974 3.696377 28 C 4.156263 4.682087 3.803577 4.789692 4.712257 29 C 4.521197 5.038487 4.344065 5.138036 5.153420 30 C 4.278092 4.361750 3.843321 4.427373 4.680976 31 C 3.628851 3.091632 2.556946 3.118311 3.634103 32 H 3.125427 4.440463 5.149252 6.560760 7.512483 33 H 1.080963 2.858890 3.495474 4.821547 5.815229 34 H 4.214459 2.624514 1.921542 2.517764 3.106516 35 H 4.912309 2.756877 2.171562 1.093881 2.160378 36 H 8.065634 5.686023 5.845243 4.953061 5.700531 37 H 8.463723 6.450797 6.754101 6.297747 7.059292 38 H 9.904922 8.243379 8.491590 8.262072 8.867510 39 H 8.432242 7.239408 6.898434 7.053089 7.174319 40 H 6.692806 5.108582 4.589646 4.584187 4.740934 41 H 3.752582 3.784664 2.716766 3.877911 3.845866 42 H 5.346515 6.082801 5.428273 6.192999 6.127229 43 H 4.971331 5.045135 4.692812 5.099427 5.394188 44 H 2.759299 1.091472 2.191803 2.837892 4.246119 45 H 3.315804 1.091662 2.183784 2.738430 4.175339 46 H 5.931483 4.199323 2.760644 2.162450 1.092021 47 H 6.775736 4.719236 3.508394 2.175938 1.093367 48 H 5.771107 4.235979 2.811632 2.171074 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227175 1.371370 0.000000 19 C 7.729213 6.613694 5.696828 0.000000 20 C 3.589508 2.535929 1.466915 4.230055 0.000000 21 C 4.716843 3.035200 2.501113 3.718723 1.401994 22 C 5.971350 4.412321 3.772099 2.452283 2.423571 23 C 6.315939 5.208467 4.266772 1.430078 2.799981 24 C 5.529576 4.940526 3.758805 2.454020 2.423173 25 C 4.145798 3.758335 2.480806 3.721029 1.401739 26 C 3.851058 6.218782 5.724707 10.231701 6.719555 27 C 4.874143 7.224926 6.535433 10.465348 7.335684 28 C 6.135544 8.525104 7.894899 11.801467 8.721234 29 C 6.577778 8.975234 8.533351 12.848322 9.512101 30 C 5.862285 8.192185 7.935047 12.667362 9.052118 31 C 4.509437 6.819361 6.573086 11.425802 7.716618 32 H 6.665966 7.782187 6.864857 8.550940 6.898187 33 H 5.689772 7.585113 7.137726 11.103488 7.960015 34 H 2.467118 4.186687 3.162273 7.043090 3.747496 35 H 2.120447 4.265976 4.329857 9.786931 5.693150 36 H 3.493605 1.080797 2.212836 6.609928 2.938628 37 H 4.823108 2.750187 2.726426 4.587026 2.160785 38 H 6.864264 5.083172 4.650564 2.668661 3.409648 39 H 6.173605 5.880678 4.631054 2.672178 3.408914 40 H 3.759019 4.020647 2.676391 4.598844 2.149729 41 H 4.895925 7.126874 6.261122 9.699840 6.873206 42 H 7.646590 10.047244 9.614133 13.865752 10.585780 43 H 6.504023 8.748111 8.633429 13.560306 9.826083 44 H 3.391629 5.112413 4.976459 9.815037 6.079776 45 H 2.538721 3.853185 3.471849 8.057123 4.408218 46 H 2.756624 4.808611 4.181818 8.534896 5.064965 47 H 2.706457 4.536247 4.425361 9.435305 5.600360 48 H 3.435116 5.728711 5.403570 10.204507 6.512094 21 22 23 24 25 21 C 0.000000 22 C 1.385730 0.000000 23 C 2.411997 1.402109 0.000000 24 C 2.788963 2.426251 1.401213 0.000000 25 C 2.415498 2.790304 2.412756 1.386606 0.000000 26 C 7.977741 9.013786 8.973982 7.876645 6.673354 27 C 8.649389 9.548709 9.308922 8.101295 7.027911 28 C 10.035795 10.934063 10.670772 9.443580 8.396075 29 C 10.790313 11.789636 11.654224 10.481761 9.351256 30 C 10.267212 11.368841 11.396606 10.316566 9.094491 31 C 8.909112 10.036516 10.125036 9.094807 7.838775 32 H 7.637455 8.050451 7.774435 7.037994 6.570417 33 H 8.969246 9.909097 9.949231 9.046471 8.012658 34 H 5.062113 5.946258 5.793338 4.685994 3.506280 35 H 6.795009 8.062306 8.387267 7.527016 6.153219 36 H 2.940865 4.260756 5.276859 5.282705 4.283745 37 H 1.085931 2.137005 3.392372 3.874570 3.402982 38 H 2.151534 1.085306 2.155646 3.407171 3.875538 39 H 3.874255 3.407498 2.155065 1.085327 2.151496 40 H 3.395991 3.875032 3.398654 2.147610 1.084773 41 H 8.203440 8.986636 8.614907 7.356374 6.386312 42 H 11.869514 12.856709 12.692637 11.500932 10.393447 43 H 10.994677 12.149145 12.260686 11.226605 9.971203 44 H 7.023191 8.176498 8.499283 7.738087 6.511375 45 H 5.323929 6.427862 6.746752 6.049148 4.863938 46 H 6.429730 7.408155 7.271761 6.102293 4.875092 47 H 6.816329 7.963461 8.094839 7.108411 5.797689 48 H 7.826343 8.919478 8.902242 7.776660 6.499598 26 27 28 29 30 26 C 0.000000 27 C 1.394431 0.000000 28 C 2.409850 1.387970 0.000000 29 C 2.824718 2.430120 1.388411 0.000000 30 C 2.443736 2.789181 2.387845 1.391756 0.000000 31 C 1.396329 2.383400 2.729628 2.396940 1.386205 32 H 5.571800 5.487106 6.306074 7.116169 7.182305 33 H 2.989800 3.377441 3.751589 3.807776 3.456897 34 H 3.193774 3.607922 4.995379 5.875817 5.633253 35 H 2.757401 4.045371 5.007748 5.056992 4.096279 36 H 7.272929 8.300251 9.595775 10.015759 9.188130 37 H 8.272641 9.085486 10.457595 11.096854 10.449043 38 H 9.988010 10.565819 11.951524 12.777785 12.312783 39 H 8.109152 8.148806 9.437152 10.568838 10.545619 40 H 5.865022 6.108133 7.455228 8.457930 8.289925 41 H 2.145090 1.082991 2.151095 3.407638 3.872053 42 H 3.909124 3.405644 2.147492 1.084668 2.166726 43 H 3.411423 3.873660 3.386639 2.167076 1.085048 44 H 2.710941 3.937425 4.861383 4.910307 3.989785 45 H 3.451606 4.469082 5.685088 6.099215 5.399139 46 H 3.329092 3.690570 4.798828 5.504738 5.269215 47 H 4.014899 4.757396 5.694876 6.019766 5.451124 48 H 2.667905 3.212613 3.980638 4.301531 3.905606 31 32 33 34 35 31 C 0.000000 32 H 6.463258 0.000000 33 H 3.023062 4.157390 0.000000 34 H 4.431254 4.799273 4.800055 0.000000 35 H 2.815216 7.094634 4.787525 3.515989 0.000000 36 H 7.817538 8.578186 8.520002 5.223885 5.213514 37 H 9.068628 8.101829 9.159257 5.588498 6.807705 38 H 10.966591 8.792921 10.751186 6.967020 8.936010 39 H 9.400889 7.096053 9.311304 4.981596 8.066591 40 H 7.091124 6.243934 7.425433 2.739054 5.604173 41 H 3.370405 5.085721 3.914781 3.164298 4.529157 42 H 3.392306 7.889384 4.569927 6.930134 6.067650 43 H 2.136293 7.998855 4.033250 6.554392 4.565240 44 H 2.767013 5.160430 2.733242 3.624047 2.602063 45 H 4.082620 4.580845 3.813139 2.537030 3.036801 46 H 4.264408 7.234031 6.100560 2.668712 3.062566 47 H 4.444762 8.478969 6.765425 3.927160 2.525939 48 H 3.092331 7.761403 5.618410 3.761678 2.483249 36 37 38 39 40 36 H 0.000000 37 H 2.330152 0.000000 38 H 4.730965 2.467671 0.000000 39 H 6.296714 4.959802 4.299655 0.000000 40 H 4.747290 4.296786 4.960286 2.483224 0.000000 41 H 8.202095 8.751314 10.024734 7.301852 5.424861 42 H 11.084185 12.181429 13.848967 11.546613 9.480921 43 H 9.694830 11.092343 13.061799 11.508253 9.207588 44 H 6.001964 7.021988 8.978052 8.264059 6.083239 45 H 4.754661 5.406660 7.239405 6.639412 4.575172 46 H 5.824360 6.875249 8.441135 6.322093 3.976966 47 H 5.435252 7.019107 8.906673 7.513701 5.112010 48 H 6.733182 8.117066 9.917732 8.033257 5.644172 41 42 43 44 45 41 H 0.000000 42 H 4.292208 0.000000 43 H 4.956565 2.528134 0.000000 44 H 4.423501 5.905102 4.471745 0.000000 45 H 4.544779 7.154027 6.047064 1.775760 0.000000 46 H 3.528910 6.471468 6.104512 4.764003 4.385178 47 H 4.924790 6.946358 6.032763 4.946482 4.832037 48 H 3.566284 5.209189 4.607198 4.432585 4.734079 46 47 48 46 H 0.000000 47 H 1.777624 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343055 0.0740524 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2682591818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2138975836 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000056 0.000009 0.000001 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000876 -0.000000456 -0.000002554 2 9 0.000001193 -0.000001791 -0.000000910 3 9 0.000001311 0.000000914 0.000000014 4 8 -0.000000287 0.000002265 0.000001302 5 7 0.000001506 -0.000001795 0.000002340 6 7 -0.000003969 0.000002120 -0.000001289 7 7 0.000002820 -0.000000788 0.000001147 8 7 -0.000003040 -0.000001522 0.000003641 9 7 0.000000196 -0.000000737 -0.000000165 10 6 -0.000000016 0.000002590 0.000000761 11 6 -0.000002867 -0.000000762 0.000002682 12 6 0.000000856 -0.000001998 -0.000000372 13 6 0.000000125 -0.000001137 -0.000001022 14 6 0.000000236 -0.000002241 -0.000001723 15 6 0.000000610 0.000000073 0.000000586 16 6 0.000000158 -0.000000389 -0.000000460 17 6 0.000001788 -0.000002737 0.000000623 18 6 0.000003008 0.000001559 -0.000002898 19 6 0.000002071 0.000000882 0.000004750 20 6 0.000000353 -0.000001112 0.000000719 21 6 -0.000001945 0.000001119 -0.000004665 22 6 -0.000003233 0.000000727 0.000002777 23 6 -0.000000382 -0.000000961 -0.000001668 24 6 -0.000000203 0.000001476 -0.000003939 25 6 -0.000003945 0.000001479 0.000000159 26 6 -0.000000233 0.000002078 0.000000421 27 6 0.000000199 -0.000000893 0.000000078 28 6 0.000001437 0.000001291 -0.000000117 29 6 0.000000243 0.000001170 0.000000829 30 6 0.000001021 -0.000001501 -0.000000100 31 6 -0.000000062 0.000000698 0.000000626 32 1 -0.000001771 0.000001424 0.000000317 33 1 -0.000001408 0.000001797 -0.000000285 34 1 0.000001304 -0.000000102 -0.000001344 35 1 -0.000001028 0.000000197 -0.000000494 36 1 -0.000000497 -0.000001400 -0.000000842 37 1 -0.000000092 -0.000001471 -0.000000698 38 1 -0.000000535 -0.000000569 0.000001107 39 1 0.000001804 -0.000000395 0.000000241 40 1 0.000000810 0.000000094 0.000001371 41 1 0.000001020 0.000000699 0.000000866 42 1 0.000000428 0.000000407 0.000000419 43 1 0.000000219 -0.000000052 -0.000000014 44 1 -0.000001227 -0.000000231 -0.000000267 45 1 -0.000001227 0.000000065 0.000000049 46 1 0.000001005 -0.000000259 -0.000000590 47 1 0.000001914 0.000000094 -0.000000562 48 1 0.000001203 0.000000078 -0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004750 RMS 0.000001522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004533 RMS 0.000000909 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 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 DE= 5.18D-10 DEPred=-6.30D-12 R=-8.22D+01 Trust test=-8.22D+01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00008 0.00239 0.00330 0.00350 0.00450 Eigenvalues --- 0.00785 0.00898 0.00983 0.01498 0.01624 Eigenvalues --- 0.01813 0.01854 0.01953 0.02030 0.02111 Eigenvalues --- 0.02115 0.02145 0.02160 0.02172 0.02186 Eigenvalues --- 0.02188 0.02203 0.02229 0.02249 0.02286 Eigenvalues --- 0.02338 0.02381 0.02394 0.02405 0.02500 Eigenvalues --- 0.02536 0.03220 0.03511 0.03859 0.04605 Eigenvalues --- 0.04883 0.05109 0.05303 0.05519 0.05552 Eigenvalues --- 0.05679 0.05796 0.05859 0.07195 0.07245 Eigenvalues --- 0.08047 0.08269 0.08880 0.09285 0.12178 Eigenvalues --- 0.13988 0.14546 0.14862 0.15253 0.15525 Eigenvalues --- 0.15781 0.15820 0.15925 0.15976 0.15991 Eigenvalues --- 0.16026 0.16057 0.16167 0.16754 0.18404 Eigenvalues --- 0.19528 0.20075 0.20728 0.21014 0.22009 Eigenvalues --- 0.22049 0.22220 0.22602 0.23017 0.23128 Eigenvalues --- 0.23557 0.23867 0.24198 0.24558 0.24966 Eigenvalues --- 0.25062 0.25093 0.26155 0.26306 0.26989 Eigenvalues --- 0.28722 0.29121 0.29927 0.30579 0.31099 Eigenvalues --- 0.33116 0.33488 0.36423 0.36893 0.37608 Eigenvalues --- 0.39379 0.39949 0.40427 0.42173 0.42588 Eigenvalues --- 0.43976 0.44070 0.44776 0.45467 0.46085 Eigenvalues --- 0.46499 0.47070 0.47161 0.47597 0.47680 Eigenvalues --- 0.48142 0.48583 0.49236 0.49451 0.49936 Eigenvalues --- 0.50593 0.50832 0.51405 0.51706 0.52010 Eigenvalues --- 0.52481 0.54033 0.54471 0.56329 0.58558 Eigenvalues --- 0.59775 0.60922 0.61065 0.62292 0.62819 Eigenvalues --- 0.64500 0.64772 0.65983 0.67358 0.70884 Eigenvalues --- 0.72822 0.77678 1.36946 Eigenvalue 1 is 8.04D-05 Eigenvector: D18 D19 D30 D31 D32 1 0.28337 0.27110 0.26913 0.26878 0.25755 D17 D33 D34 D35 D36 1 0.24913 0.23646 0.23612 0.22489 0.22162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.80884678D-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 -0.99172. Iteration 1 RMS(Cart)= 0.00005504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 0.00000 3.28634 R2 3.24381 0.00000 0.00001 -0.00000 0.00001 3.24382 R3 2.56617 -0.00000 -0.00000 0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 -0.00000 0.00000 2.53479 R5 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R6 1.84224 -0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54867 -0.00000 -0.00001 0.00000 -0.00001 2.54866 R8 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 -0.00000 -0.00000 2.56604 R12 2.49022 0.00000 0.00001 -0.00000 0.00000 2.49023 R13 2.46123 -0.00000 -0.00000 0.00000 -0.00000 2.46123 R14 2.59960 -0.00000 -0.00001 -0.00000 -0.00001 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 0.00000 -0.00000 2.87260 R23 2.89667 -0.00000 -0.00001 -0.00000 -0.00001 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 -0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 0.00000 2.06362 R27 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 -0.00000 0.00000 -0.00000 2.59151 R30 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77207 -0.00000 -0.00000 0.00000 -0.00000 2.77206 R32 2.70246 0.00000 0.00001 0.00000 0.00001 2.70247 R33 2.64938 -0.00000 -0.00001 0.00000 -0.00001 2.64938 R34 2.64890 -0.00000 -0.00001 -0.00000 -0.00001 2.64890 R35 2.61865 0.00000 0.00000 0.00000 0.00001 2.61866 R36 2.05211 -0.00000 -0.00000 0.00000 -0.00000 2.05211 R37 2.64960 0.00000 0.00001 -0.00000 0.00001 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64791 0.00000 0.00001 -0.00000 0.00001 2.64792 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05097 0.00000 0.00000 -0.00000 0.00000 2.05097 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 0.00000 -0.00000 2.63868 R45 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R49 2.04973 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 A1 1.56260 -0.00000 -0.00000 0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00001 0.00000 0.00001 1.86042 A3 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 -0.00000 0.00000 2.10058 A5 2.26118 -0.00000 -0.00001 0.00000 -0.00000 2.26117 A6 1.78254 0.00000 0.00000 -0.00000 0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 0.00000 -0.00000 1.78328 A8 1.96358 0.00000 0.00000 -0.00000 0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 0.00000 -0.00000 2.14820 A12 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 0.00000 0.00001 -0.00000 0.00001 2.14363 A14 2.21139 -0.00000 -0.00001 0.00000 -0.00001 2.21139 A15 1.94111 -0.00000 -0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 -0.00000 0.00000 1.85838 A18 1.93056 -0.00000 -0.00000 0.00000 -0.00000 1.93056 A19 1.91934 0.00000 0.00001 0.00000 0.00001 1.91935 A20 1.89995 -0.00000 -0.00000 -0.00000 -0.00001 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00000 -0.00001 1.92148 A22 1.92889 0.00000 0.00001 0.00000 0.00001 1.92890 A23 1.86861 -0.00000 -0.00000 0.00000 -0.00000 1.86861 A24 1.91483 -0.00000 0.00000 -0.00000 0.00000 1.91484 A25 1.89900 0.00000 -0.00000 -0.00000 -0.00000 1.89900 A26 1.93038 -0.00000 -0.00000 0.00000 -0.00000 1.93038 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 0.00000 0.00000 -0.00000 0.00000 1.91501 A29 1.89021 0.00000 -0.00000 -0.00000 -0.00000 1.89021 A30 1.91550 0.00000 0.00000 0.00000 0.00001 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89463 -0.00000 -0.00001 0.00000 -0.00001 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 -0.00000 0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 -0.00000 0.00000 -0.00000 2.14705 A41 2.15504 0.00000 0.00000 -0.00000 0.00000 2.15505 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 -0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00001 -0.00000 0.00001 2.08318 A47 2.20947 -0.00000 -0.00001 0.00000 -0.00001 2.20946 A48 2.11744 -0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08920 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10784 0.00000 0.00000 -0.00000 0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 -0.00000 0.00000 -0.00000 2.08006 A54 2.09102 -0.00000 -0.00001 0.00000 -0.00001 2.09101 A55 2.10480 0.00000 0.00001 -0.00000 0.00001 2.10481 A56 2.08731 0.00000 -0.00000 0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A58 2.09724 0.00000 -0.00000 0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00001 -0.00000 0.00001 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 -0.00000 0.00000 2.07896 A65 2.09772 -0.00000 -0.00001 0.00000 -0.00001 2.09772 A66 2.09784 0.00000 0.00000 -0.00000 0.00000 2.09785 A67 2.13707 -0.00000 -0.00000 0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A70 2.08446 0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14434 0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00001 -0.00000 0.00000 3.14468 A85 3.14228 -0.00000 -0.00005 -0.00000 -0.00005 3.14223 D1 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D3 0.00839 0.00000 0.00001 -0.00000 0.00000 0.00840 D4 -3.10464 0.00000 0.00001 0.00000 0.00001 -3.10463 D5 1.18930 0.00000 -0.00001 0.00000 -0.00000 1.18929 D6 -0.92879 0.00000 -0.00001 0.00000 -0.00001 -0.92879 D7 -3.03231 0.00000 -0.00001 0.00000 -0.00001 -3.03232 D8 0.01234 -0.00000 -0.00001 0.00000 -0.00001 0.01233 D9 3.04810 -0.00000 -0.00003 -0.00000 -0.00003 3.04806 D10 -0.01517 0.00000 0.00001 -0.00000 0.00001 -0.01516 D11 3.12937 0.00000 0.00002 -0.00000 0.00002 3.12939 D12 -3.03826 0.00000 0.00004 0.00000 0.00004 -3.03821 D13 0.10629 0.00000 0.00005 0.00000 0.00005 0.10634 D14 -1.58723 -0.00000 -0.00001 -0.00000 -0.00002 -1.58725 D15 2.55584 0.00000 -0.00001 -0.00001 -0.00002 2.55583 D16 0.50357 0.00000 -0.00001 -0.00001 -0.00001 0.50356 D17 1.42505 -0.00000 -0.00004 -0.00001 -0.00005 1.42500 D18 -0.71506 0.00000 -0.00004 -0.00001 -0.00005 -0.71511 D19 -2.76734 0.00000 -0.00004 -0.00001 -0.00004 -2.76738 D20 -0.00606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00001 0.00000 0.00001 -0.00259 D23 -3.13630 0.00000 0.00001 0.00000 0.00001 -3.13629 D24 0.01048 -0.00000 -0.00001 -0.00000 -0.00001 0.01047 D25 -3.13420 -0.00000 -0.00002 0.00000 -0.00002 -3.13423 D26 -0.00714 -0.00000 -0.00001 -0.00000 -0.00001 -0.00714 D27 3.13278 -0.00000 -0.00000 -0.00000 -0.00001 3.13277 D28 0.01399 0.00000 0.00001 0.00000 0.00001 0.01400 D29 -3.14045 -0.00000 -0.00001 -0.00000 -0.00001 -3.14046 D30 0.88133 -0.00000 -0.00003 -0.00001 -0.00004 0.88129 D31 3.00779 0.00000 -0.00002 -0.00001 -0.00003 3.00775 D32 -1.16142 0.00000 -0.00002 -0.00001 -0.00003 -1.16145 D33 3.01116 -0.00000 -0.00003 -0.00001 -0.00004 3.01112 D34 -1.14557 0.00000 -0.00002 -0.00001 -0.00003 -1.14560 D35 0.96841 -0.00000 -0.00002 -0.00001 -0.00003 0.96838 D36 -1.17287 -0.00000 -0.00003 -0.00001 -0.00004 -1.17291 D37 0.95359 0.00000 -0.00002 -0.00001 -0.00003 0.95355 D38 3.06757 -0.00000 -0.00003 -0.00001 -0.00004 3.06753 D39 -1.02054 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09887 0.00000 0.00001 0.00000 0.00001 1.09888 D41 -3.11900 0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02314 0.00000 0.00001 0.00000 0.00001 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00001 1.04568 D46 -3.11810 0.00000 0.00001 0.00000 0.00001 -3.11809 D47 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04911 0.00000 0.00002 0.00000 0.00002 -0.04909 D49 3.13922 0.00000 -0.00000 0.00000 0.00000 3.13922 D50 2.02707 -0.00000 0.00001 0.00000 0.00001 2.02708 D51 -1.06779 -0.00000 -0.00001 0.00000 -0.00001 -1.06780 D52 -2.15169 -0.00000 0.00001 0.00000 0.00001 -2.15168 D53 1.03664 -0.00000 -0.00001 0.00000 -0.00001 1.03663 D54 0.99810 0.00000 -0.00001 0.00000 -0.00001 0.99809 D55 3.09735 0.00000 -0.00001 0.00000 -0.00001 3.09734 D56 -1.08688 0.00000 -0.00001 0.00000 -0.00001 -1.08689 D57 -1.12102 -0.00000 -0.00001 0.00000 -0.00001 -1.12103 D58 0.97823 -0.00000 -0.00001 0.00000 -0.00001 0.97821 D59 3.07718 -0.00000 -0.00001 0.00000 -0.00001 3.07717 D60 3.08378 0.00000 -0.00001 -0.00000 -0.00001 3.08377 D61 -1.10016 0.00000 -0.00001 -0.00000 -0.00001 -1.10017 D62 0.99880 0.00000 -0.00001 -0.00000 -0.00001 0.99879 D63 2.33912 0.00000 0.00004 -0.00001 0.00004 2.33915 D64 -0.80064 0.00000 0.00004 -0.00001 0.00004 -0.80061 D65 -1.81227 0.00000 0.00005 -0.00001 0.00004 -1.81223 D66 1.33116 0.00000 0.00005 -0.00001 0.00004 1.33119 D67 0.27654 0.00000 0.00005 -0.00001 0.00004 0.27658 D68 -2.86321 0.00000 0.00005 -0.00001 0.00004 -2.86317 D69 -0.01427 -0.00000 -0.00001 -0.00000 -0.00001 -0.01428 D70 3.14127 0.00000 0.00001 0.00000 0.00001 3.14128 D71 3.09601 -0.00000 -0.00001 -0.00000 -0.00001 3.09600 D72 -0.03163 0.00000 0.00001 -0.00000 0.00001 -0.03162 D73 2.84881 0.00000 -0.00003 -0.00000 -0.00003 2.84877 D74 -0.29224 0.00000 -0.00004 0.00000 -0.00004 -0.29228 D75 -0.30740 -0.00000 -0.00006 -0.00000 -0.00006 -0.30746 D76 2.83473 -0.00000 -0.00006 -0.00000 -0.00006 2.83467 D77 3.12863 -0.00000 -0.00001 0.00000 -0.00000 3.12862 D78 -0.03686 0.00000 -0.00000 0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 -0.00000 0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 0.00000 0.00000 -0.00000 0.00000 -3.13201 D82 0.00312 0.00000 0.00001 -0.00000 0.00001 0.00312 D83 0.01012 -0.00000 0.00000 -0.00000 0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D87 -3.11091 -0.00000 -0.00000 0.00000 -0.00000 -3.11091 D88 0.01946 -0.00000 -0.00001 0.00000 -0.00001 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 0.00000 0.01072 D92 -3.12743 0.00000 0.00000 -0.00000 0.00000 -3.12743 D93 3.13866 0.00000 -0.00000 0.00000 -0.00000 3.13866 D94 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D95 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D98 -3.13533 -0.00000 -0.00000 0.00000 -0.00000 -3.13534 D99 3.13921 -0.00000 -0.00001 -0.00000 -0.00001 3.13920 D100 0.00415 -0.00000 -0.00001 -0.00000 -0.00001 0.00414 D101 -3.09797 0.00000 -0.00001 0.00000 -0.00001 -3.09797 D102 0.02885 -0.00000 -0.00002 0.00000 -0.00002 0.02884 D103 -0.00076 0.00000 0.00001 0.00000 0.00001 -0.00075 D104 3.12606 0.00000 -0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00001 -0.00000 0.00001 3.09508 D107 -3.13112 -0.00000 -0.00002 -0.00000 -0.00002 -3.13114 D108 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D109 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00225 -0.00000 -0.00001 0.00000 -0.00001 0.00224 D111 0.01477 0.00000 0.00001 -0.00000 0.00001 0.01478 D112 -3.12441 0.00000 0.00000 -0.00000 0.00000 -3.12440 D113 -3.14103 -0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D116 3.13770 0.00000 0.00001 0.00000 0.00001 3.13771 D117 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D120 0.00202 -0.00000 -0.00001 0.00000 -0.00001 0.00201 D121 3.13170 0.00000 0.00001 0.00000 0.00001 3.13170 D122 0.00145 -0.00000 -0.00001 0.00000 -0.00001 0.00144 D123 -0.00982 0.00000 0.00001 0.00000 0.00001 -0.00981 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.275056D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959872 6.679552 2 9 0 -2.064875 10.775458 2.823045 3 9 0 2.419954 9.554927 0.018265 4 8 0 1.044853 8.400306 4.454236 5 7 0 1.092556 11.115113 5.123309 6 7 0 2.056443 10.808947 6.015584 7 7 0 2.800402 12.353816 4.535364 8 7 0 -0.522653 7.364123 6.467369 9 7 0 3.819505 4.317033 11.938797 10 6 0 3.054230 11.580009 5.621945 11 6 0 1.557310 12.026487 4.245361 12 6 0 -0.153854 10.397632 5.125030 13 6 0 -0.095304 9.165688 4.178128 14 6 0 -1.388809 8.304636 4.352355 15 6 0 -1.360940 7.081311 3.429144 16 6 0 -1.512524 7.859440 5.780978 17 6 0 -2.201508 7.289071 8.044138 18 6 0 -0.883913 7.042026 7.755054 19 6 0 3.024896 4.784673 11.230604 20 6 0 0.118506 6.472689 8.662161 21 6 0 -0.083085 6.450261 10.049401 22 6 0 0.864730 5.895781 10.894654 23 6 0 2.044320 5.357272 10.361270 24 6 0 2.261033 5.385449 8.977200 25 6 0 1.304638 5.938964 8.139581 26 6 0 0.032410 9.655124 2.744639 27 6 0 1.175278 9.360382 2.002063 28 6 0 1.310887 9.852735 0.711457 29 6 0 0.338010 10.644863 0.116705 30 6 0 -0.807305 10.946599 0.847588 31 6 0 -0.939703 10.451102 2.135422 32 1 0 4.000588 11.588773 6.144592 33 1 0 0.960626 12.413009 3.431081 34 1 0 0.909676 8.007575 5.336198 35 1 0 -2.252720 8.928873 4.106252 36 1 0 -2.738883 7.090530 8.960616 37 1 0 -0.979761 6.890267 10.475559 38 1 0 0.707552 5.883444 11.968449 39 1 0 3.177431 4.971001 8.569296 40 1 0 1.464453 5.958259 7.066820 41 1 0 1.957818 8.757779 2.446328 42 1 0 0.481257 11.014237 -0.893021 43 1 0 -1.600147 11.560973 0.433735 44 1 0 -0.963102 11.069059 4.832427 45 1 0 -0.321232 10.070220 6.152897 46 1 0 -0.468323 6.485587 3.631277 47 1 0 -2.245118 6.457308 3.585024 48 1 0 -1.336905 7.394326 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865284 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635851 4.239403 4.785592 0.000000 5 N 5.395417 3.921218 5.500695 2.796446 0.000000 6 N 5.840036 5.213318 6.137796 3.043464 1.348692 7 N 7.584615 5.393901 5.327542 4.326520 2.190161 8 N 2.554907 5.224630 7.419535 2.753807 4.299456 9 N 9.349281 12.626722 13.095548 8.966074 10.005050 10 C 7.131205 5.889515 5.992036 3.938484 2.076761 11 C 6.573734 4.087576 4.972033 3.668164 1.348107 12 C 4.055698 3.015607 5.780457 2.424082 1.438165 13 C 4.017098 2.882155 4.876730 1.400715 2.470755 14 C 2.850330 2.983423 5.903748 2.437672 3.827573 15 C 3.743950 3.809146 5.661098 2.928891 5.016113 16 C 1.739058 4.190181 7.179688 2.931374 4.221181 17 C 1.716554 6.279600 9.534498 4.965994 5.832726 18 C 2.543372 6.297452 8.779984 4.057150 5.236654 19 C 8.189621 11.510096 12.199911 7.931743 9.005968 20 C 3.981884 7.574711 9.461173 4.720218 5.918137 21 C 4.704450 8.651880 10.794807 6.031649 6.885445 22 C 6.078541 9.876472 11.580324 6.912603 7.784712 23 C 6.764179 10.152195 11.168669 6.719527 7.841863 24 C 6.290059 9.254150 9.882931 5.570068 7.003346 25 C 4.972818 7.937937 8.959625 4.439308 5.994613 26 C 5.247965 2.379054 3.625400 2.349964 2.985556 27 C 6.423164 3.629744 2.350004 2.636648 3.581634 28 C 7.600530 4.087296 1.341356 4.023520 4.594095 29 C 7.836419 3.621490 2.352051 4.934758 5.084935 30 C 6.908815 2.348020 3.611057 4.787692 4.681843 31 C 5.576033 1.357955 4.070969 3.677108 3.674024 32 H 7.901651 6.963045 6.645812 4.664761 3.118337 33 H 6.786320 3.493556 4.684612 4.141947 2.136721 34 H 4.132461 4.777558 5.740701 0.974868 3.120185 35 H 2.848922 2.256498 6.239989 3.357746 4.123702 36 H 2.454828 7.190463 10.613788 6.028236 6.752934 37 H 4.430264 8.650616 11.314304 6.529595 7.126738 38 H 6.783473 10.735761 12.618201 7.931694 8.624066 39 H 7.116256 9.705302 9.731715 5.765565 7.346539 40 H 4.906159 7.326061 7.970641 3.600729 5.523466 41 H 6.566393 4.516082 2.597018 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048148 43 H 7.343862 2.557696 4.511990 5.757627 5.426007 44 H 4.149692 2.310351 6.075675 3.361124 2.076646 45 H 3.449103 3.824338 6.738942 2.745952 2.037313 46 H 4.226705 4.648140 5.551292 2.575483 5.108328 47 H 3.521464 4.388566 6.639271 3.918505 5.933088 48 H 4.641979 3.486616 4.936554 3.313429 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326968 6.298601 0.000000 9 N 8.963135 10.974483 7.620736 0.000000 10 C 1.321010 1.357890 5.593079 9.656039 0.000000 11 C 2.205725 1.317772 5.567872 11.123945 2.082089 12 C 2.418197 3.591934 3.337673 9.959352 3.454960 13 C 3.272087 4.321677 2.944298 9.953048 4.222928 14 C 4.572490 5.829137 2.471452 10.029039 5.663968 15 C 5.680092 6.807334 3.164415 10.338880 6.673859 16 C 4.635963 6.352346 1.302427 8.882450 5.892637 17 C 5.885126 7.936135 2.304428 7.762343 7.204301 18 C 5.085385 7.221890 1.375641 6.859405 6.375925 19 C 8.026595 10.107847 6.475112 1.162596 8.811045 20 C 5.437196 7.668812 2.454150 5.392643 6.629186 21 C 6.312480 8.577357 3.722810 4.832256 7.467224 22 C 7.026002 9.267881 4.866386 3.509042 8.056415 23 C 6.971793 9.135889 5.077328 2.592677 7.886925 24 C 6.182827 8.281241 4.238314 3.513034 7.089391 25 C 5.365939 7.508529 2.857685 4.836245 6.420355 26 C 4.015855 4.260447 4.406302 11.285825 4.595158 27 C 4.356964 4.244913 5.177546 11.452773 4.643356 28 C 5.440951 4.805863 6.533420 12.766766 5.489592 29 C 6.146276 5.339330 7.199648 13.853668 6.209672 30 C 5.910006 5.347476 6.670614 13.724920 6.173099 31 C 4.915343 4.834090 5.335648 12.505320 5.420496 32 H 2.098683 2.148337 6.197706 9.299667 1.081124 33 H 3.233185 2.146560 6.075394 12.087153 3.142762 34 H 3.102309 4.806869 1.935238 8.104414 4.176488 35 H 5.074358 6.119510 3.319104 10.931137 6.122873 36 H 6.744998 8.829990 3.347060 7.718439 8.053714 37 H 6.668281 8.912122 4.061905 5.638755 7.862845 38 H 7.843258 10.074546 5.828181 3.484075 8.845104 39 H 6.469905 8.421444 4.882187 3.491915 7.237475 40 H 4.998472 7.006866 2.506867 5.654738 6.018233 41 H 4.117840 4.243289 4.925829 10.643923 4.387671 42 H 7.088877 6.053121 8.276867 14.854360 7.027452 43 H 6.715149 6.067685 7.428276 14.636043 6.970016 44 H 3.253485 3.987832 4.073522 10.907047 4.125938 45 H 2.493574 4.192353 2.731744 9.149946 3.735655 46 H 5.545341 6.777761 2.969545 9.597031 6.505712 47 H 6.583905 7.818518 3.478090 10.542579 7.646843 48 H 6.031349 6.808136 4.165805 11.286724 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520926 0.000000 13 C 3.304515 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799754 3.915490 2.550968 1.532847 0.000000 16 C 5.398729 2.952739 2.506775 1.501489 2.481851 17 C 7.141605 4.730458 4.785794 3.914220 4.695518 18 C 6.566762 4.325518 4.233939 3.664350 4.352309 19 C 10.168151 8.881880 8.869406 8.898384 9.239745 20 C 7.240369 5.290620 5.234932 4.919599 5.472079 21 C 8.214138 6.311591 6.468813 6.131880 6.771923 22 C 9.070739 7.388690 7.531645 7.326848 7.879907 23 C 9.062006 7.593116 7.570553 7.521994 7.913437 24 C 8.184675 6.767043 6.547795 6.575119 6.839266 25 C 7.230956 5.576238 5.297612 5.214800 5.531589 26 C 3.193877 2.500454 1.520115 2.535435 3.005742 27 C 3.505203 3.549000 2.527360 3.634971 3.696367 28 C 4.156248 4.682094 3.803579 4.789688 4.712247 29 C 4.521214 5.038489 4.344063 5.138025 5.153406 30 C 4.278133 4.361750 3.843317 4.427358 4.680960 31 C 3.628878 3.091629 2.556941 3.118301 3.634095 32 H 3.125424 4.440463 5.149238 6.560737 7.512446 33 H 1.080964 2.858894 3.495449 4.821547 5.815211 34 H 4.214380 2.624511 1.921545 2.517782 3.106528 35 H 4.912320 2.756882 2.171564 1.093883 2.160377 36 H 8.065641 5.686038 5.845253 4.953062 5.700526 37 H 8.463619 6.450728 6.754069 6.297729 7.059303 38 H 9.904804 8.243319 8.491572 8.262069 8.867540 39 H 8.432146 7.239389 6.898445 7.053103 7.174356 40 H 6.692730 5.108571 4.589660 4.584202 4.740968 41 H 3.752516 3.784669 2.716769 3.877910 3.845858 42 H 5.346542 6.082804 5.428270 6.192985 6.127211 43 H 4.971392 5.045134 4.692806 5.099410 5.394170 44 H 2.759310 1.091473 2.191803 2.837909 4.246129 45 H 3.315809 1.091662 2.183789 2.738423 4.175332 46 H 5.931430 4.199319 2.760640 2.162450 1.092021 47 H 6.775710 4.719232 3.508389 2.175933 1.093366 48 H 5.771084 4.235978 2.811632 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729217 6.613688 5.696831 0.000000 20 C 3.589506 2.535921 1.466912 4.230059 0.000000 21 C 4.716833 3.035192 2.501108 3.718733 1.401990 22 C 5.971346 4.412313 3.772098 2.452293 2.423571 23 C 6.315937 5.208454 4.266768 1.430084 2.799980 24 C 5.529575 4.940510 3.758799 2.454027 2.423172 25 C 4.145798 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218785 5.724700 10.231709 6.719551 27 C 4.874147 7.224936 6.535438 10.465380 7.335697 28 C 6.135545 8.525110 7.894903 11.801505 8.721248 29 C 6.577769 8.975227 8.533341 12.848344 9.512100 30 C 5.862270 8.192170 7.935026 12.667364 9.052101 31 C 4.509425 6.819349 6.573064 11.425795 7.716599 32 H 6.665924 7.782140 6.864754 8.550747 6.898045 33 H 5.689770 7.585126 7.137684 11.103391 7.959948 34 H 2.467149 4.186724 3.162295 7.043102 3.747513 35 H 2.120444 4.265973 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609914 2.938618 37 H 4.823093 2.750185 2.726420 4.587036 2.160781 38 H 6.864262 5.083171 4.650567 2.668670 3.409652 39 H 6.173611 5.880665 4.631053 2.672180 3.408917 40 H 3.759025 4.020631 2.676386 4.598846 2.149727 41 H 4.895935 7.126891 6.261136 9.699884 6.873230 42 H 7.646579 10.047234 9.614123 13.865780 10.585781 43 H 6.504001 8.748087 8.633400 13.560297 9.826057 44 H 3.391647 5.112441 4.976446 9.815004 6.079750 45 H 2.538710 3.853184 3.471812 8.057090 4.408175 46 H 2.756636 4.808624 4.181851 8.534955 5.065011 47 H 2.706451 4.536235 4.425372 9.435340 5.600382 48 H 3.435117 5.728709 5.403584 10.204552 6.512119 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415495 2.790307 2.412758 1.386606 0.000000 26 C 7.977721 9.013776 8.973984 7.876655 6.673365 27 C 8.649389 9.548722 9.308946 8.101327 7.027942 28 C 10.035795 10.934077 10.670801 9.443618 8.396110 29 C 10.790295 11.789631 11.654237 10.481786 9.351278 30 C 10.267176 11.368817 11.396599 10.316572 9.094496 31 C 8.909073 10.036487 10.125022 9.094805 7.838774 32 H 7.637291 8.050270 7.774250 7.037822 6.570271 33 H 8.969161 9.909005 9.949138 9.046386 8.012588 34 H 5.062123 5.946270 5.793348 4.686001 3.506295 35 H 6.794987 8.062291 8.387260 7.527014 6.153218 36 H 2.940860 4.260746 5.276840 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395988 3.875034 3.398652 2.147604 1.084772 41 H 8.203454 8.986662 8.614943 7.356415 6.386352 42 H 11.869497 12.856708 12.692656 11.500962 10.393472 43 H 10.994630 12.149109 12.260669 11.226602 9.971200 44 H 7.023143 8.176452 8.499247 7.738062 6.511358 45 H 5.323867 6.427808 6.746712 6.049121 4.863913 46 H 6.429773 7.408208 7.271814 6.102342 4.875140 47 H 6.816348 7.963489 8.094867 7.108434 5.797710 48 H 7.826361 8.919508 8.902279 7.776698 6.499634 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571814 5.487135 6.306130 7.116240 7.182372 33 H 2.989769 3.377381 3.751539 3.807766 3.456931 34 H 3.193774 3.607920 4.995379 5.875815 5.633249 35 H 2.757399 4.045366 5.007739 5.056975 4.096258 36 H 7.272935 8.300262 9.595782 10.015754 9.188116 37 H 8.272608 9.085472 10.457580 11.096818 10.448990 38 H 9.987996 10.565828 11.951533 12.777774 12.312752 39 H 8.109180 8.148855 9.437211 10.568885 10.545646 40 H 5.865049 6.108177 7.455277 8.457968 8.289949 41 H 2.145090 1.082991 2.151098 3.407639 3.872054 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710925 3.937411 4.861365 4.910282 3.989763 45 H 3.451607 4.469098 5.685102 6.099216 5.399130 46 H 3.329088 3.690557 4.798815 5.504723 5.269199 47 H 4.014898 4.757386 5.694865 6.019752 5.451109 48 H 2.667906 3.212603 3.980627 4.301515 3.905589 31 32 33 34 35 31 C 0.000000 32 H 6.463298 0.000000 33 H 3.023088 4.157388 0.000000 34 H 4.431252 4.799189 4.799991 0.000000 35 H 2.815202 7.094628 4.787552 3.516006 0.000000 36 H 7.817529 8.578149 8.520030 5.223922 5.213512 37 H 9.068574 8.101673 9.159173 5.588505 6.807673 38 H 10.966557 8.792734 10.751089 6.967033 8.935994 39 H 9.400906 7.095892 9.311228 4.981608 8.066601 40 H 7.091141 6.243810 7.425378 2.739074 5.604184 41 H 3.370406 5.085725 3.914695 3.164294 4.529155 42 H 3.392303 7.889473 4.569926 6.930132 6.067628 43 H 2.136291 7.998931 4.033312 6.554387 4.565215 44 H 2.766994 5.160435 2.733258 3.624053 2.602084 45 H 4.082607 4.580851 3.813148 2.537053 3.036786 46 H 4.264398 7.233977 6.100517 2.668724 3.062568 47 H 4.444755 8.478925 6.765417 3.927170 2.525939 48 H 3.092324 7.761386 5.618394 3.761691 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330165 0.000000 38 H 4.730964 2.467678 0.000000 39 H 6.296690 4.959805 4.299662 0.000000 40 H 4.747266 4.296781 4.960289 2.483226 0.000000 41 H 8.202114 8.751316 10.024757 7.301910 5.424912 42 H 11.084176 12.181393 13.848959 11.546667 9.480963 43 H 9.694807 11.092277 13.061755 11.508273 9.207605 44 H 6.002003 7.021931 8.978000 8.264049 6.083240 45 H 4.754669 5.406586 7.239347 6.639403 4.575167 46 H 5.824367 6.875285 8.441191 6.322146 3.977016 47 H 5.435233 7.019121 8.906705 7.513729 5.112032 48 H 6.733175 8.117073 9.917763 8.033307 5.644215 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423489 5.905077 4.471722 0.000000 45 H 4.544802 7.154028 6.047047 1.775758 0.000000 46 H 3.528898 6.471449 6.104494 4.764010 4.385180 47 H 4.924781 6.946338 6.032745 4.946496 4.832022 48 H 3.566278 5.209168 4.607179 4.432589 4.734074 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740529 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2710232451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2166615257 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000012 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000054 -0.000006 -0.000004 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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001076 -0.000000870 2 9 0.000000092 -0.000000575 -0.000000452 3 9 0.000001115 0.000001036 0.000000550 4 8 0.000000291 0.000000284 -0.000000020 5 7 -0.000000609 0.000000178 0.000000478 6 7 -0.000001031 0.000000489 0.000000607 7 7 -0.000000829 0.000001036 0.000001023 8 7 -0.000000064 -0.000000302 -0.000000039 9 7 -0.000000296 0.000000547 0.000000799 10 6 -0.000001037 0.000000792 0.000000688 11 6 -0.000000823 0.000000297 0.000000677 12 6 -0.000000424 0.000000116 0.000000131 13 6 0.000000154 -0.000000048 -0.000000026 14 6 0.000000483 -0.000000463 -0.000000634 15 6 0.000000821 -0.000000352 -0.000000500 16 6 0.000000139 -0.000000603 -0.000000667 17 6 0.000000029 -0.000001141 -0.000000733 18 6 -0.000000226 -0.000000674 -0.000000319 19 6 -0.000000080 0.000000196 0.000000094 20 6 -0.000000262 -0.000000253 0.000000023 21 6 -0.000000573 -0.000000490 -0.000000661 22 6 -0.000000938 -0.000000079 -0.000000008 23 6 -0.000000316 0.000000157 0.000000499 24 6 0.000000219 0.000000288 -0.000000091 25 6 -0.000000179 0.000000218 0.000000077 26 6 0.000000167 0.000000172 0.000000119 27 6 0.000000564 0.000000368 0.000000366 28 6 0.000000807 0.000000836 0.000000141 29 6 0.000000578 0.000000480 0.000000157 30 6 0.000000413 -0.000000133 -0.000000010 31 6 0.000000299 -0.000000099 -0.000000203 32 1 -0.000001097 0.000001085 0.000001142 33 1 -0.000000704 0.000000389 0.000000493 34 1 0.000000092 0.000000252 0.000000120 35 1 0.000000142 -0.000000589 -0.000000612 36 1 -0.000000325 -0.000001184 -0.000000996 37 1 -0.000000694 -0.000000856 -0.000000496 38 1 -0.000000779 -0.000000417 -0.000000043 39 1 0.000000471 0.000000579 0.000000425 40 1 0.000000449 0.000000203 0.000000102 41 1 0.000000764 0.000000723 0.000000493 42 1 0.000000873 0.000000542 0.000000300 43 1 0.000000362 -0.000000183 -0.000000236 44 1 -0.000000629 -0.000000414 -0.000000160 45 1 -0.000000665 -0.000000273 0.000000014 46 1 0.000001150 -0.000000152 -0.000000375 47 1 0.000001168 -0.000000621 -0.000000842 48 1 0.000001126 -0.000000284 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001184 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000088 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 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= -5.26D-10 DEPred=-5.28D-10 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00264 0.00278 0.00325 0.00388 0.00591 Eigenvalues --- 0.00770 0.00937 0.01089 0.01273 0.01632 Eigenvalues --- 0.01810 0.01872 0.01943 0.01951 0.02065 Eigenvalues --- 0.02113 0.02141 0.02146 0.02161 0.02187 Eigenvalues --- 0.02191 0.02204 0.02232 0.02244 0.02292 Eigenvalues --- 0.02342 0.02368 0.02392 0.02450 0.02520 Eigenvalues --- 0.02547 0.03008 0.03554 0.04197 0.04625 Eigenvalues --- 0.04952 0.04998 0.05196 0.05441 0.05560 Eigenvalues --- 0.05678 0.05787 0.05828 0.07243 0.07435 Eigenvalues --- 0.07991 0.08307 0.08831 0.09278 0.12251 Eigenvalues --- 0.13827 0.13999 0.15030 0.15293 0.15480 Eigenvalues --- 0.15764 0.15853 0.15939 0.15967 0.15998 Eigenvalues --- 0.16027 0.16057 0.16179 0.16919 0.17663 Eigenvalues --- 0.18696 0.19716 0.20600 0.21750 0.21901 Eigenvalues --- 0.22008 0.22330 0.22549 0.22946 0.23222 Eigenvalues --- 0.23690 0.23872 0.24250 0.24702 0.25000 Eigenvalues --- 0.25096 0.25619 0.26208 0.26515 0.27026 Eigenvalues --- 0.28614 0.29097 0.29889 0.30643 0.30923 Eigenvalues --- 0.33130 0.33892 0.35776 0.36632 0.37167 Eigenvalues --- 0.39423 0.40036 0.40292 0.42436 0.42842 Eigenvalues --- 0.43627 0.44758 0.45149 0.45640 0.46344 Eigenvalues --- 0.46575 0.46860 0.47185 0.47710 0.47886 Eigenvalues --- 0.48066 0.48410 0.49220 0.49624 0.50083 Eigenvalues --- 0.50571 0.51326 0.51561 0.51806 0.52308 Eigenvalues --- 0.54376 0.54595 0.54814 0.57334 0.58600 Eigenvalues --- 0.59853 0.60869 0.61151 0.62680 0.63051 Eigenvalues --- 0.64471 0.65078 0.65989 0.67249 0.70638 Eigenvalues --- 0.72829 0.77590 1.36496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.87802404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63673969D-03 Quartic linear search produced a step of -0.01089. Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 -0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 0.00000 2.56616 R4 2.53479 0.00000 -0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 -0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 -0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 -0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 -0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 -0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 -0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 -0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 -0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 -0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 -0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 -0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 -0.00000 -0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 -0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 -0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 -0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 -0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 -0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 -0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 -0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 -0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 -0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 -0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 -0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 -0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 -0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 -0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 -0.00000 0.00000 0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14071 D3 0.00840 0.00000 -0.00000 0.00000 0.00000 0.00840 D4 -3.10463 -0.00000 -0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92879 -0.00000 0.00000 -0.00000 -0.00000 -0.92879 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 -0.00000 0.00000 0.00000 0.00000 3.04807 D10 -0.01516 -0.00000 -0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 0.00000 -0.00000 -0.00000 -0.00000 3.12939 D12 -3.03821 -0.00000 -0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 0.00000 -0.00000 -0.00000 -0.00000 0.10633 D14 -1.58725 0.00000 0.00000 0.00001 0.00001 -1.58724 D15 2.55583 0.00000 0.00000 0.00001 0.00001 2.55584 D16 0.50356 0.00000 0.00000 0.00001 0.00001 0.50357 D17 1.42500 0.00000 0.00000 0.00001 0.00001 1.42501 D18 -0.71511 0.00000 0.00000 0.00001 0.00001 -0.71510 D19 -2.76738 0.00000 0.00000 0.00001 0.00001 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 -0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 0.00000 -0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88129 0.00000 0.00000 0.00001 0.00001 0.88131 D31 3.00775 0.00000 0.00000 0.00001 0.00001 3.00777 D32 -1.16145 0.00000 0.00000 0.00001 0.00001 -1.16144 D33 3.01112 0.00000 0.00000 0.00001 0.00001 3.01113 D34 -1.14560 0.00000 0.00000 0.00001 0.00001 -1.14559 D35 0.96838 0.00000 0.00000 0.00001 0.00001 0.96838 D36 -1.17291 0.00000 0.00000 0.00001 0.00001 -1.17290 D37 0.95355 0.00000 0.00000 0.00001 0.00001 0.95356 D38 3.06753 0.00000 0.00000 0.00001 0.00001 3.06754 D39 -1.02053 0.00000 -0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 0.00000 -0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 -0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 -0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 0.00000 -0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 -0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 -0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 -0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 -0.00000 0.00000 0.00000 -0.04909 D49 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D50 2.02708 0.00000 -0.00000 0.00000 0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 0.00000 -0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33915 0.00000 -0.00000 0.00000 0.00000 2.33916 D64 -0.80061 0.00000 -0.00000 0.00000 0.00000 -0.80060 D65 -1.81223 0.00000 -0.00000 0.00000 0.00000 -1.81223 D66 1.33119 0.00000 -0.00000 0.00000 0.00000 1.33120 D67 0.27658 0.00000 -0.00000 0.00000 0.00000 0.27659 D68 -2.86317 0.00000 -0.00000 0.00001 0.00000 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 -0.00000 -0.00000 0.00000 0.00000 -0.03162 D73 2.84877 0.00000 0.00000 -0.00000 -0.00000 2.84877 D74 -0.29228 0.00000 0.00000 -0.00000 -0.00000 -0.29228 D75 -0.30746 0.00000 0.00000 -0.00000 -0.00000 -0.30746 D76 2.83467 0.00000 0.00000 -0.00000 -0.00000 2.83467 D77 3.12862 0.00000 0.00000 -0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 -0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 -0.00000 0.00000 0.00000 -3.13201 D82 0.00312 0.00000 -0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 -0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 -0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 -0.00000 0.00000 0.00000 0.01072 D92 -3.12743 0.00000 -0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 -0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 -0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 -0.00000 0.00000 0.00000 3.09509 D107 -3.13114 -0.00000 0.00000 -0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 -0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 -0.00000 0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 -0.00000 0.00000 -0.00000 3.13771 D117 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 -0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000010 0.000004 NO Predicted change in Energy=-7.930481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998054 7.959869 6.679552 2 9 0 -2.064867 10.775463 2.823050 3 9 0 2.419957 9.554922 0.018266 4 8 0 1.044854 8.400300 4.454236 5 7 0 1.092557 11.115114 5.123305 6 7 0 2.056458 10.808948 6.015564 7 7 0 2.800387 12.353837 4.535350 8 7 0 -0.522652 7.364120 6.467370 9 7 0 3.819497 4.317031 11.938807 10 6 0 3.054234 11.580022 5.621920 11 6 0 1.557294 12.026499 4.245359 12 6 0 -0.153849 10.397628 5.125035 13 6 0 -0.095301 9.165686 4.178131 14 6 0 -1.388808 8.304637 4.352356 15 6 0 -1.360944 7.081315 3.429142 16 6 0 -1.512523 7.859437 5.780978 17 6 0 -2.201507 7.289065 8.044138 18 6 0 -0.883913 7.042021 7.755054 19 6 0 3.024891 4.784669 11.230609 20 6 0 0.118505 6.472685 8.662162 21 6 0 -0.083088 6.450258 10.049401 22 6 0 0.864726 5.895779 10.894656 23 6 0 2.044316 5.357269 10.361274 24 6 0 2.261031 5.385445 8.977204 25 6 0 1.304638 5.938960 8.139584 26 6 0 0.032414 9.655124 2.744643 27 6 0 1.175281 9.360379 2.002065 28 6 0 1.310891 9.852733 0.711460 29 6 0 0.338015 10.644863 0.116708 30 6 0 -0.807299 10.946600 0.847592 31 6 0 -0.939697 10.451104 2.135427 32 1 0 4.000598 11.588789 6.144555 33 1 0 0.960596 12.413024 3.431090 34 1 0 0.909676 8.007568 5.336198 35 1 0 -2.252717 8.928877 4.106257 36 1 0 -2.738882 7.090523 8.960615 37 1 0 -0.979764 6.890266 10.475558 38 1 0 0.707547 5.883443 11.968451 39 1 0 3.177430 4.970996 8.569302 40 1 0 1.464455 5.958255 7.066823 41 1 0 1.957820 8.757774 2.446329 42 1 0 0.481262 11.014237 -0.893018 43 1 0 -1.600141 11.560977 0.433740 44 1 0 -0.963101 11.069052 4.832438 45 1 0 -0.321220 10.070215 6.152903 46 1 0 -0.468328 6.485588 3.631270 47 1 0 -2.245123 6.457313 3.585023 48 1 0 -1.336912 7.394331 2.382027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865286 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635850 4.239402 4.785592 0.000000 5 N 5.395422 3.921206 5.500692 2.796452 0.000000 6 N 5.840053 5.213308 6.137776 3.043464 1.348692 7 N 7.584620 5.393878 5.327541 4.326538 2.190161 8 N 2.554907 5.224629 7.419535 2.753807 4.299462 9 N 9.349280 12.626722 13.095553 8.966077 10.005059 10 C 7.131219 5.889498 5.992018 3.938494 2.076761 11 C 6.573733 4.087554 4.972041 3.668180 1.348107 12 C 4.055699 3.015606 5.780460 2.424083 1.438165 13 C 4.017098 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983423 5.903748 2.437671 3.827573 15 C 3.743948 3.809145 5.661097 2.928891 5.016114 16 C 1.739059 4.190182 7.179687 2.931373 4.221185 17 C 1.716555 6.279602 9.534498 4.965994 5.832733 18 C 2.543372 6.297451 8.779983 4.057149 5.236661 19 C 8.189620 11.510095 12.199914 7.931744 9.005977 20 C 3.981884 7.574710 9.461173 4.720218 5.918145 21 C 4.704448 8.651878 10.794806 6.031649 6.885452 22 C 6.078539 9.876470 11.580325 6.912603 7.784720 23 C 6.764178 10.152194 11.168671 6.719529 7.841872 24 C 6.290059 9.254150 9.882933 5.570070 7.003355 25 C 4.972818 7.937937 8.959627 4.439309 5.994621 26 C 5.247965 2.379053 3.625400 2.349963 2.985550 27 C 6.423164 3.629744 2.350005 2.636647 3.581631 28 C 7.600530 4.087296 1.341356 4.023520 4.594089 29 C 7.836419 3.621489 2.352051 4.934758 5.084927 30 C 6.908815 2.348020 3.611057 4.787692 4.681834 31 C 5.576034 1.357955 4.070969 3.677107 3.674015 32 H 7.901671 6.963028 6.645785 4.664768 3.118337 33 H 6.786310 3.493529 4.684639 4.141966 2.136721 34 H 4.132460 4.777557 5.740701 0.974868 3.120194 35 H 2.848921 2.256498 6.239990 3.357746 4.123697 36 H 2.454828 7.190465 10.613788 6.028236 6.752941 37 H 4.430261 8.650612 11.314303 6.529594 7.126743 38 H 6.783471 10.735758 12.618202 7.931694 8.624073 39 H 7.116257 9.705304 9.731719 5.765568 7.346549 40 H 4.906161 7.326063 7.970643 3.600730 5.523474 41 H 6.566392 4.516082 2.597018 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048140 43 H 7.343862 2.557696 4.511990 5.757626 5.425996 44 H 4.149685 2.310351 6.075682 3.361124 2.076645 45 H 3.449110 3.824343 6.738942 2.745950 2.037315 46 H 4.226706 4.648138 5.551288 2.575483 5.108331 47 H 3.521461 4.388566 6.639270 3.918504 5.933088 48 H 4.641976 3.486613 4.936556 3.313432 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326983 6.298616 0.000000 9 N 8.963153 10.974517 7.620737 0.000000 10 C 1.321011 1.357889 5.593097 9.656072 0.000000 11 C 2.205725 1.317772 5.567880 11.123966 2.082089 12 C 2.418198 3.591934 3.337671 9.959349 3.454960 13 C 3.272085 4.321680 2.944297 9.953050 4.222928 14 C 4.572493 5.829138 2.471453 10.029042 5.663971 15 C 5.680094 6.807338 3.164418 10.338890 6.673863 16 C 4.635975 6.352354 1.302427 8.882451 5.892650 17 C 5.885147 7.936148 2.304427 7.762340 7.204323 18 C 5.085405 7.221907 1.375640 6.859405 6.375948 19 C 8.026612 10.107878 6.475112 1.162596 8.811077 20 C 5.437216 7.668834 2.454150 5.392642 6.629213 21 C 6.312502 8.577379 3.722809 4.832255 7.467252 22 C 7.026023 9.267906 4.866386 3.509041 8.056446 23 C 6.971812 9.135919 5.077329 2.592677 7.886956 24 C 6.182843 8.281271 4.238315 3.513035 7.089421 25 C 5.365955 7.508556 2.857686 4.836245 6.420381 26 C 4.015843 4.260441 4.406302 11.285827 4.595145 27 C 4.356948 4.244913 5.177545 11.452776 4.643343 28 C 5.440932 4.805856 6.533420 12.766771 5.489572 29 C 6.146257 5.339313 7.199648 13.853671 6.209648 30 C 5.909990 5.347454 6.670614 13.724922 6.173076 31 C 4.915330 4.834072 5.335647 12.505321 5.420478 32 H 2.098683 2.148336 6.197728 9.299711 1.081124 33 H 3.233184 2.146561 6.075398 12.087170 3.142762 34 H 3.102318 4.806890 1.935236 8.104417 4.176505 35 H 5.074358 6.119504 3.319103 10.931137 6.122870 36 H 6.745020 8.830002 3.347059 7.718434 8.053737 37 H 6.668303 8.912139 4.061904 5.638754 7.862872 38 H 7.843279 10.074570 5.828181 3.484073 8.845135 39 H 6.469918 8.421477 4.882189 3.491917 7.237504 40 H 4.998483 7.006892 2.506869 5.654739 6.018256 41 H 4.117825 4.243300 4.925828 10.643927 4.387663 42 H 7.088857 6.053101 8.276866 14.854364 7.027426 43 H 6.715134 6.067657 7.428276 14.636044 6.969992 44 H 3.253487 3.987828 4.073515 10.907040 4.125937 45 H 2.493580 4.192355 2.731742 9.149937 3.735660 46 H 5.545345 6.777772 2.969551 9.597044 6.505720 47 H 6.583909 7.818522 3.478093 10.542587 7.646848 48 H 6.031348 6.808137 4.165808 11.286734 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747970 2.550052 1.563624 0.000000 15 C 5.799756 3.915490 2.550968 1.532846 0.000000 16 C 5.398732 2.952739 2.506775 1.501489 2.481851 17 C 7.141610 4.730458 4.785794 3.914220 4.695518 18 C 6.566770 4.325516 4.233939 3.664351 4.352312 19 C 10.168170 8.881877 8.869406 8.898386 9.239752 20 C 7.240381 5.290616 5.234931 4.919600 5.472084 21 C 8.214148 6.311586 6.468811 6.131880 6.771926 22 C 9.070752 7.388685 7.531644 7.326848 7.879912 23 C 9.062023 7.593112 7.570553 7.521996 7.913444 24 C 8.184694 6.767040 6.547796 6.575122 6.839275 25 C 7.230972 5.576236 5.297612 5.214803 5.531597 26 C 3.193874 2.500455 1.520115 2.535435 3.005741 27 C 3.505210 3.549002 2.527360 3.634971 3.696366 28 C 4.156251 4.682096 3.803580 4.789687 4.712245 29 C 4.521208 5.038491 4.344063 5.138024 5.153402 30 C 4.278119 4.361752 3.843317 4.427357 4.680956 31 C 3.628863 3.091630 2.556941 3.118301 3.634093 32 H 3.125424 4.440463 5.149237 6.560741 7.512452 33 H 1.080964 2.858892 3.495454 4.821543 5.815211 34 H 4.214397 2.624511 1.921545 2.517781 3.106529 35 H 4.912310 2.756880 2.171564 1.093883 2.160377 36 H 8.065645 5.686037 5.845253 4.953062 5.700526 37 H 8.463624 6.450723 6.754066 6.297727 7.059304 38 H 9.904815 8.243313 8.491571 8.262069 8.867545 39 H 8.432168 7.239387 6.898447 7.053107 7.174366 40 H 6.692747 5.108569 4.589661 4.584206 4.740977 41 H 3.752532 3.784670 2.716769 3.877910 3.845859 42 H 5.346535 6.082806 5.428270 6.192983 6.127207 43 H 4.971372 5.045135 4.692805 5.099408 5.394165 44 H 2.759303 1.091473 2.191803 2.837904 4.246124 45 H 3.315809 1.091662 2.183790 2.738426 4.175335 46 H 5.931437 4.199320 2.760640 2.162450 1.092022 47 H 6.775711 4.719232 3.508389 2.175932 1.093366 48 H 5.771084 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729217 6.613685 5.696830 0.000000 20 C 3.589506 2.535919 1.466912 4.230059 0.000000 21 C 4.716832 3.035190 2.501107 3.718733 1.401990 22 C 5.971346 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208452 4.266767 1.430084 2.799979 24 C 5.529576 4.940509 3.758799 2.454027 2.423171 25 C 4.145799 3.758317 2.480799 3.721034 1.401735 26 C 3.851059 6.218785 5.724699 10.231709 6.719551 27 C 4.874146 7.224935 6.535437 10.465381 7.335697 28 C 6.135544 8.525110 7.894902 11.801507 8.721248 29 C 6.577768 8.975227 8.533341 12.848345 9.512100 30 C 5.862270 8.192170 7.935025 12.667364 9.052101 31 C 4.509425 6.819350 6.573064 11.425795 7.716598 32 H 6.665940 7.782169 6.864783 8.550789 6.898080 33 H 5.689767 7.585122 7.137685 11.103406 7.959954 34 H 2.467148 4.186723 3.162295 7.043103 3.747513 35 H 2.120444 4.265972 4.329847 9.786930 5.693141 36 H 3.493606 1.080797 2.212836 6.609910 2.938615 37 H 4.823091 2.750182 2.726419 4.587036 2.160781 38 H 6.864262 5.083169 4.650566 2.668670 3.409652 39 H 6.173613 5.880664 4.631053 2.672180 3.408917 40 H 3.759027 4.020631 2.676386 4.598846 2.149727 41 H 4.895934 7.126891 6.261135 9.699886 6.873230 42 H 7.646578 10.047234 9.614122 13.865782 10.585781 43 H 6.504001 8.748087 8.633399 13.560297 9.826056 44 H 3.391640 5.112433 4.976438 9.814996 6.079741 45 H 2.538714 3.853186 3.471810 8.057081 4.408170 46 H 2.756637 4.808626 4.181856 8.534967 5.065019 47 H 2.706451 4.536234 4.425374 9.435347 5.600385 48 H 3.435117 5.728709 5.403586 10.204561 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426259 1.401217 0.000000 25 C 2.415494 2.790307 2.412757 1.386606 0.000000 26 C 7.977719 9.013775 8.973984 7.876656 6.673366 27 C 8.649388 9.548721 9.308947 8.101328 7.027942 28 C 10.035794 10.934077 10.670803 9.443620 8.396111 29 C 10.790293 11.789631 11.654238 10.481787 9.351279 30 C 10.267174 11.368815 11.396600 10.316573 9.094497 31 C 8.909071 10.036486 10.125022 9.094806 7.838775 32 H 7.637330 8.050312 7.774291 7.037859 6.570304 33 H 8.969164 9.909011 9.949151 9.046402 8.012602 34 H 5.062122 5.946271 5.793349 4.686002 3.506295 35 H 6.794984 8.062289 8.387260 7.527016 6.153219 36 H 2.940856 4.260742 5.276837 5.282679 4.283719 37 H 1.085930 2.137005 3.392374 3.874571 3.402976 38 H 2.151543 1.085308 2.155650 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203453 8.986663 8.614945 7.356417 6.386353 42 H 11.869496 12.856707 12.692656 11.500964 10.393473 43 H 10.994627 12.149107 12.260669 11.226603 9.971200 44 H 7.023132 8.176442 8.499239 7.738056 6.511351 45 H 5.323860 6.427800 6.746704 6.049113 4.863906 46 H 6.429780 7.408218 7.271825 6.102354 4.875151 47 H 6.816351 7.963493 8.094873 7.108442 5.797716 48 H 7.826364 8.919514 8.902287 7.776707 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430121 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391754 0.000000 31 C 1.396327 2.383401 2.729629 2.396938 1.386204 32 H 5.571800 5.487117 6.306104 7.116211 7.182346 33 H 2.989773 3.377402 3.751558 3.807772 3.456922 34 H 3.193773 3.607920 4.995379 5.875814 5.633249 35 H 2.757400 4.045366 5.007740 5.056975 4.096258 36 H 7.272935 8.300262 9.595782 10.015754 9.188116 37 H 8.272605 9.085470 10.457577 11.096815 10.448986 38 H 9.987994 10.565827 11.951533 12.777773 12.312750 39 H 8.109182 8.148858 9.437214 10.568888 10.545649 40 H 5.865051 6.108178 7.455279 8.457970 8.289950 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937417 4.861372 4.910290 3.989770 45 H 3.451608 4.469098 5.685103 6.099218 5.399134 46 H 3.329086 3.690553 4.798810 5.504717 5.269193 47 H 4.014898 4.757385 5.694864 6.019749 5.451106 48 H 2.667907 3.212605 3.980627 4.301512 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463278 0.000000 33 H 3.023076 4.157388 0.000000 34 H 4.431251 4.799206 4.800007 0.000000 35 H 2.815203 7.094628 4.787537 3.516006 0.000000 36 H 7.817530 8.578180 8.520024 5.223921 5.213511 37 H 9.068570 8.101710 9.159170 5.588503 6.807668 38 H 10.966554 8.792776 10.751093 6.967033 8.935991 39 H 9.400908 7.095927 9.311249 4.981610 8.066604 40 H 7.091143 6.243838 7.425394 2.739074 5.604187 41 H 3.370405 5.085712 3.914724 3.164294 4.529156 42 H 3.392303 7.889440 4.569931 6.930132 6.067628 43 H 2.136291 7.998904 4.033294 6.554387 4.565214 44 H 2.766998 5.160435 2.733249 3.624052 2.602076 45 H 4.082611 4.580857 3.813145 2.537050 3.036790 46 H 4.264394 7.233987 6.100524 2.668726 3.062568 47 H 4.444754 8.478932 6.765414 3.927170 2.525940 48 H 3.092321 7.761385 5.618394 3.761694 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330161 0.000000 38 H 4.730961 2.467679 0.000000 39 H 6.296687 4.959805 4.299663 0.000000 40 H 4.747264 4.296780 4.960289 2.483225 0.000000 41 H 8.202113 8.751314 10.024758 7.301913 5.424913 42 H 11.084176 12.181390 13.848958 11.546670 9.480965 43 H 9.694807 11.092273 13.061752 11.508275 9.207607 44 H 6.001995 7.021919 8.977989 8.264045 6.083235 45 H 4.754671 5.406579 7.239338 6.639395 4.575161 46 H 5.824370 6.875290 8.441200 6.322159 3.977028 47 H 5.435232 7.019121 8.906709 7.513738 5.112040 48 H 6.733175 8.117073 9.917768 8.033318 5.644225 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423494 5.905085 4.471728 0.000000 45 H 4.544801 7.154031 6.047052 1.775758 0.000000 46 H 3.528896 6.471443 6.104488 4.764006 4.385182 47 H 4.924781 6.946336 6.032741 4.946490 4.832026 48 H 3.566282 5.209165 4.607173 4.432586 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2708506929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2164889665 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000005 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 -0.000001203 -0.000000898 2 9 -0.000000075 -0.000000537 -0.000000413 3 9 0.000000944 0.000001093 0.000000657 4 8 0.000000238 0.000000350 0.000000291 5 7 -0.000000353 0.000000191 0.000000553 6 7 -0.000000947 0.000000666 0.000000680 7 7 -0.000000877 0.000000885 0.000000734 8 7 0.000000109 -0.000000248 -0.000000509 9 7 -0.000000617 0.000000705 0.000000347 10 6 -0.000001049 0.000000584 0.000001074 11 6 -0.000001032 0.000000543 0.000000602 12 6 -0.000000473 -0.000000200 -0.000000240 13 6 0.000000282 0.000000095 0.000000071 14 6 0.000000271 -0.000000507 -0.000000360 15 6 0.000001076 -0.000000444 -0.000000564 16 6 -0.000000018 -0.000000530 -0.000000415 17 6 -0.000000379 -0.000000813 -0.000000793 18 6 -0.000000155 -0.000000695 -0.000000365 19 6 0.000000051 0.000000187 0.000000596 20 6 -0.000000250 -0.000000255 -0.000000324 21 6 -0.000000475 -0.000000487 -0.000000018 22 6 -0.000000542 -0.000000286 -0.000000114 23 6 -0.000000304 0.000000169 0.000000225 24 6 0.000000120 0.000000296 0.000000277 25 6 0.000000351 -0.000000066 -0.000000050 26 6 0.000000372 -0.000000049 -0.000000041 27 6 0.000000596 0.000000615 0.000000252 28 6 0.000000915 0.000000601 0.000000400 29 6 0.000000763 0.000000379 0.000000152 30 6 0.000000448 0.000000112 -0.000000108 31 6 0.000000171 -0.000000239 -0.000000006 32 1 -0.000001077 0.000001082 0.000001197 33 1 -0.000000669 0.000000432 0.000000474 34 1 0.000000184 0.000000304 -0.000000053 35 1 0.000000208 -0.000000711 -0.000000647 36 1 -0.000000495 -0.000001249 -0.000000849 37 1 -0.000000821 -0.000000804 -0.000000443 38 1 -0.000000855 -0.000000411 -0.000000173 39 1 0.000000264 0.000000660 0.000000441 40 1 0.000000361 0.000000225 0.000000053 41 1 0.000000631 0.000000787 0.000000401 42 1 0.000000834 0.000000567 0.000000199 43 1 0.000000293 -0.000000170 -0.000000280 44 1 -0.000000640 -0.000000395 -0.000000107 45 1 -0.000000516 -0.000000231 -0.000000157 46 1 0.000001037 -0.000000051 -0.000000372 47 1 0.000001042 -0.000000679 -0.000000817 48 1 0.000001119 -0.000000269 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000068 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 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= -1.68D-11 DEPred=-7.93D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00007 0.00231 0.00323 0.00396 0.00608 Eigenvalues --- 0.00767 0.00850 0.01209 0.01339 0.01547 Eigenvalues --- 0.01785 0.01848 0.01933 0.01993 0.02083 Eigenvalues --- 0.02101 0.02123 0.02150 0.02162 0.02190 Eigenvalues --- 0.02201 0.02213 0.02233 0.02249 0.02275 Eigenvalues --- 0.02344 0.02359 0.02393 0.02414 0.02550 Eigenvalues --- 0.02590 0.03236 0.03402 0.03985 0.04645 Eigenvalues --- 0.04890 0.05159 0.05342 0.05429 0.05555 Eigenvalues --- 0.05638 0.05686 0.05798 0.07159 0.07223 Eigenvalues --- 0.07509 0.08258 0.08595 0.09293 0.12200 Eigenvalues --- 0.13924 0.14522 0.15011 0.15324 0.15542 Eigenvalues --- 0.15781 0.15855 0.15938 0.15982 0.15994 Eigenvalues --- 0.16022 0.16039 0.16144 0.16843 0.18413 Eigenvalues --- 0.19249 0.19641 0.20656 0.21451 0.21708 Eigenvalues --- 0.22024 0.22408 0.22517 0.23025 0.23208 Eigenvalues --- 0.23717 0.23850 0.24274 0.24630 0.24970 Eigenvalues --- 0.25097 0.25687 0.25941 0.26883 0.27006 Eigenvalues --- 0.28448 0.29229 0.29585 0.30375 0.31443 Eigenvalues --- 0.32870 0.33689 0.36308 0.37449 0.37614 Eigenvalues --- 0.39628 0.40082 0.41079 0.42753 0.43546 Eigenvalues --- 0.43845 0.44696 0.45059 0.46189 0.46412 Eigenvalues --- 0.46650 0.46753 0.47149 0.47608 0.47880 Eigenvalues --- 0.48466 0.48665 0.49123 0.49530 0.50423 Eigenvalues --- 0.50765 0.51067 0.51691 0.51995 0.52421 Eigenvalues --- 0.54390 0.54590 0.55114 0.56422 0.58094 Eigenvalues --- 0.59692 0.60645 0.60934 0.62247 0.62974 Eigenvalues --- 0.64632 0.64992 0.66010 0.67252 0.70806 Eigenvalues --- 0.72940 0.77605 1.38204 Eigenvalue 1 is 6.51D-05 Eigenvector: D75 D76 D73 D74 D19 1 0.34512 0.34356 0.29221 0.29065 -0.28131 D17 D18 D63 D65 D67 1 -0.25207 -0.22143 -0.18015 -0.17834 -0.17826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.97245235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00005934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24381 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 0.00000 0.00001 0.00001 2.64698 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00001 0.00001 2.71774 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00001 -0.00001 2.49022 R13 2.46123 -0.00000 0.00000 0.00001 0.00001 2.46124 R14 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93835 -0.00000 0.00000 -0.00001 -0.00001 2.93834 R19 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95482 0.00000 0.00000 -0.00001 -0.00001 2.95481 R22 2.87260 -0.00000 0.00000 0.00001 0.00001 2.87261 R23 2.89666 0.00000 0.00000 0.00001 0.00001 2.89667 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83741 R25 2.06714 0.00000 0.00000 0.00001 0.00001 2.06715 R26 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06617 R28 2.06578 0.00000 0.00000 0.00001 0.00001 2.06579 R29 2.59151 0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00001 0.00001 2.64792 R40 2.62030 0.00000 0.00000 0.00001 0.00001 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 0.00001 0.00001 2.63510 R44 2.63868 -0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 0.00001 0.00001 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00001 -0.00001 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56260 A2 1.86042 -0.00000 0.00000 0.00000 0.00000 1.86043 A3 1.91552 0.00000 0.00000 0.00001 0.00001 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26117 -0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00001 -0.00001 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78327 A8 1.96359 0.00000 0.00000 -0.00001 -0.00001 1.96358 A9 2.01515 -0.00000 0.00000 0.00001 0.00001 2.01516 A10 2.11981 0.00000 0.00000 -0.00001 -0.00001 2.11980 A11 2.14820 0.00000 0.00000 0.00001 0.00001 2.14820 A12 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 -0.00000 2.14362 A14 2.21139 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94111 A16 1.91278 -0.00000 0.00000 -0.00001 -0.00001 1.91276 A17 1.85838 -0.00000 0.00000 -0.00001 -0.00001 1.85837 A18 1.93055 -0.00000 0.00000 0.00002 0.00002 1.93057 A19 1.91935 -0.00000 0.00000 0.00001 0.00001 1.91936 A20 1.89994 0.00000 0.00000 -0.00001 -0.00001 1.89993 A21 1.92148 -0.00000 0.00000 0.00001 0.00001 1.92149 A22 1.92890 0.00000 0.00000 -0.00001 -0.00001 1.92889 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 -0.00000 0.00000 -0.00001 -0.00001 1.93036 A27 1.93621 -0.00000 0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98109 0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11200 A44 2.24383 0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 0.00001 0.00001 1.99047 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 -0.00001 -0.00001 2.09503 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 A67 2.13706 -0.00000 0.00000 0.00001 0.00001 2.13707 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00001 -0.00001 2.08446 A71 2.10392 -0.00000 0.00000 0.00001 0.00001 2.10393 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 0.00000 0.00000 2.07678 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12200 A78 2.08173 -0.00000 0.00000 0.00001 0.00001 2.08173 A79 2.12207 0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07939 A81 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00001 0.00001 2.05353 A83 2.14433 -0.00000 0.00000 -0.00001 -0.00001 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14469 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00078 0.00000 0.00000 0.00002 0.00002 -0.00076 D2 -3.14071 -0.00000 0.00000 -0.00004 -0.00004 -3.14075 D3 0.00840 -0.00000 0.00000 -0.00002 -0.00002 0.00838 D4 -3.10463 0.00000 0.00000 0.00001 0.00001 -3.10462 D5 1.18929 0.00000 0.00000 -0.00002 -0.00002 1.18927 D6 -0.92879 -0.00000 0.00000 -0.00003 -0.00003 -0.92882 D7 -3.03232 0.00000 0.00000 -0.00001 -0.00001 -3.03233 D8 0.01233 -0.00000 0.00000 -0.00004 -0.00004 0.01229 D9 3.04807 -0.00000 0.00000 -0.00001 -0.00001 3.04806 D10 -0.01516 0.00000 0.00000 0.00005 0.00005 -0.01511 D11 3.12939 0.00000 0.00000 -0.00002 -0.00002 3.12937 D12 -3.03822 0.00000 0.00000 0.00001 0.00001 -3.03821 D13 0.10633 0.00000 0.00000 -0.00006 -0.00006 0.10627 D14 -1.58724 0.00000 0.00000 0.00004 0.00004 -1.58720 D15 2.55584 -0.00000 0.00000 0.00003 0.00003 2.55587 D16 0.50357 -0.00000 0.00000 0.00005 0.00005 0.50362 D17 1.42501 0.00000 0.00000 0.00009 0.00009 1.42510 D18 -0.71510 -0.00000 0.00000 0.00007 0.00007 -0.71503 D19 -2.76737 0.00000 0.00000 0.00009 0.00009 -2.76727 D20 -0.00606 0.00000 0.00000 0.00002 0.00002 -0.00604 D21 3.12778 0.00000 0.00000 0.00002 0.00002 3.12779 D22 -0.00260 0.00000 0.00000 0.00001 0.00001 -0.00259 D23 -3.13629 0.00000 0.00000 0.00001 0.00001 -3.13628 D24 0.01047 -0.00000 0.00000 -0.00003 -0.00003 0.01043 D25 -3.13423 -0.00000 0.00000 0.00004 0.00004 -3.13419 D26 -0.00714 0.00000 0.00000 -0.00002 -0.00002 -0.00716 D27 3.13277 0.00000 0.00000 0.00004 0.00004 3.13282 D28 0.01400 -0.00000 0.00000 0.00001 0.00001 0.01401 D29 -3.14046 -0.00000 0.00000 -0.00001 -0.00001 -3.14047 D30 0.88131 -0.00000 0.00000 0.00001 0.00001 0.88132 D31 3.00777 -0.00000 0.00000 0.00001 0.00001 3.00777 D32 -1.16144 -0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01113 0.00000 0.00000 0.00001 0.00001 3.01114 D34 -1.14559 0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 -0.00000 0.00000 -0.00001 -0.00001 0.96838 D36 -1.17290 -0.00000 0.00000 0.00001 0.00001 -1.17289 D37 0.95356 0.00000 0.00000 0.00001 0.00001 0.95357 D38 3.06754 -0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 0.00001 0.00001 -1.02052 D40 1.09888 -0.00000 0.00000 0.00001 0.00001 1.09889 D41 -3.11900 0.00000 0.00000 0.00002 0.00002 -3.11899 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00003 -0.00003 -0.04912 D49 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13920 D50 2.02708 -0.00000 0.00000 -0.00001 -0.00001 2.02708 D51 -1.06780 -0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00001 -0.00001 -2.15168 D53 1.03663 -0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99810 D55 3.09734 0.00000 0.00000 0.00001 0.00001 3.09734 D56 -1.08689 0.00000 0.00000 0.00001 0.00001 -1.08689 D57 -1.12103 -0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 0.00001 0.00001 0.97822 D59 3.07717 -0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10016 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 0.00000 0.00000 0.00007 0.00007 2.33922 D64 -0.80060 -0.00000 0.00000 -0.00001 -0.00001 -0.80061 D65 -1.81223 0.00000 0.00000 0.00006 0.00006 -1.81217 D66 1.33120 -0.00000 0.00000 -0.00001 -0.00001 1.33119 D67 0.27659 -0.00000 0.00000 0.00006 0.00006 0.27665 D68 -2.86317 -0.00000 0.00000 -0.00001 -0.00001 -2.86318 D69 -0.01428 0.00000 0.00000 0.00001 0.00001 -0.01428 D70 3.14128 0.00000 0.00000 0.00003 0.00003 3.14131 D71 3.09600 -0.00000 0.00000 -0.00002 -0.00002 3.09598 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84877 0.00000 0.00000 -0.00010 -0.00010 2.84867 D74 -0.29228 -0.00000 0.00000 -0.00010 -0.00010 -0.29237 D75 -0.30746 0.00000 0.00000 -0.00011 -0.00011 -0.30758 D76 2.83467 0.00000 0.00000 -0.00011 -0.00011 2.83456 D77 3.12862 -0.00000 0.00000 -0.00002 -0.00002 3.12861 D78 -0.03686 0.00000 0.00000 -0.00002 -0.00002 -0.03688 D79 -0.01351 0.00000 0.00000 -0.00002 -0.00002 -0.01353 D80 3.10419 0.00000 0.00000 -0.00002 -0.00002 3.10417 D81 -3.13201 -0.00000 0.00000 0.00001 0.00001 -3.13200 D82 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D83 0.01012 -0.00000 0.00000 0.00001 0.00001 0.01012 D84 -3.13794 -0.00000 0.00000 0.00001 0.00001 -3.13792 D85 0.00699 0.00000 0.00000 0.00001 0.00001 0.00700 D86 3.13735 0.00000 0.00000 0.00001 0.00001 3.13737 D87 -3.11091 -0.00000 0.00000 0.00002 0.00002 -3.11090 D88 0.01945 -0.00000 0.00000 0.00002 0.00002 0.01947 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00001 -0.00001 3.13865 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00639 0.00000 0.00000 -0.00001 -0.00001 -0.00640 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00001 -0.00001 0.00413 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00001 0.00001 0.02884 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D105 -0.03498 -0.00000 0.00000 0.00001 0.00001 -0.03497 D106 3.09509 -0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 -0.00000 0.00000 0.00002 0.00002 -3.13112 D108 -0.00107 -0.00000 0.00000 0.00001 0.00001 -0.00106 D109 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14141 D110 0.00224 0.00000 0.00000 -0.00001 -0.00001 0.00223 D111 0.01478 0.00000 0.00000 -0.00002 -0.00002 0.01477 D112 -3.12440 0.00000 0.00000 -0.00001 -0.00001 -3.12442 D113 -3.14104 -0.00000 0.00000 0.00001 0.00001 -3.14103 D114 -0.00148 -0.00000 0.00000 0.00002 0.00002 -0.00146 D115 -0.00185 -0.00000 0.00000 0.00001 0.00001 -0.00185 D116 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13772 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D120 0.00201 0.00000 0.00000 -0.00001 -0.00001 0.00200 D121 3.13170 0.00000 0.00000 -0.00002 -0.00002 3.13169 D122 0.00144 0.00000 0.00000 -0.00001 -0.00001 0.00143 D123 -0.00981 -0.00000 0.00000 -0.00001 -0.00001 -0.00982 D124 -3.14007 0.00000 0.00000 -0.00001 -0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.138480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959801 6.679535 2 9 0 -2.064874 10.775467 2.823041 3 9 0 2.419962 9.554931 0.018270 4 8 0 1.044871 8.400320 4.454246 5 7 0 1.092562 11.115165 5.123282 6 7 0 2.056489 10.808980 6.015508 7 7 0 2.800351 12.353932 4.535315 8 7 0 -0.522622 7.364153 6.467398 9 7 0 3.819444 4.316937 11.938831 10 6 0 3.054245 11.580076 5.621846 11 6 0 1.557247 12.026612 4.245373 12 6 0 -0.153837 10.397661 5.125028 13 6 0 -0.095285 9.165714 4.178142 14 6 0 -1.388781 8.304656 4.352371 15 6 0 -1.360902 7.081323 3.429164 16 6 0 -1.512497 7.859465 5.780997 17 6 0 -2.201515 7.289004 8.044125 18 6 0 -0.883908 7.042013 7.755062 19 6 0 3.024852 4.784596 11.230631 20 6 0 0.118503 6.472670 8.662176 21 6 0 -0.083064 6.450303 10.049421 22 6 0 0.864736 5.895799 10.894678 23 6 0 2.044291 5.357218 10.361295 24 6 0 2.260990 5.385346 8.977218 25 6 0 1.304606 5.938877 8.139593 26 6 0 0.032411 9.655134 2.744642 27 6 0 1.175286 9.360392 2.002066 28 6 0 1.310889 9.852729 0.711453 29 6 0 0.337999 10.644832 0.116692 30 6 0 -0.807315 10.946564 0.847569 31 6 0 -0.939710 10.451098 2.135415 32 1 0 4.000626 11.588821 6.144449 33 1 0 0.960521 12.413140 3.431129 34 1 0 0.909709 8.007608 5.336218 35 1 0 -2.252698 8.928889 4.106260 36 1 0 -2.738903 7.090406 8.960581 37 1 0 -0.979707 6.890379 10.475575 38 1 0 0.707570 5.883501 11.968475 39 1 0 3.177365 4.970845 8.569316 40 1 0 1.464406 5.958137 7.066828 41 1 0 1.957828 8.757795 2.446345 42 1 0 0.481232 11.014184 -0.893043 43 1 0 -1.600165 11.560922 0.433705 44 1 0 -0.963092 11.069087 4.832440 45 1 0 -0.321196 10.070267 6.152907 46 1 0 -0.468280 6.485606 3.631305 47 1 0 -2.245080 6.457316 3.585044 48 1 0 -1.336863 7.394337 2.382045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865321 0.000000 3 F 8.733373 5.428647 0.000000 4 O 4.635862 4.239418 4.785592 0.000000 5 N 5.395497 3.921212 5.500679 2.796474 0.000000 6 N 5.840134 5.213310 6.137721 3.043444 1.348692 7 N 7.584694 5.393872 5.327552 4.326584 2.190158 8 N 2.554910 5.224648 7.419540 2.753808 4.299484 9 N 9.349276 12.626775 13.095607 8.966119 10.005174 10 C 7.131299 5.889489 5.991960 3.938492 2.076754 11 C 6.573802 4.087561 4.972111 3.668262 1.348107 12 C 4.055765 3.015616 5.780451 2.424092 1.438168 13 C 4.017121 2.882166 4.876730 1.400721 2.470755 14 C 2.850329 2.983431 5.903740 2.437662 3.827575 15 C 3.743915 3.809155 5.661084 2.928872 5.016114 16 C 1.739057 4.190191 7.179685 2.931369 4.221198 17 C 1.716553 6.279635 9.534507 4.966012 5.832819 18 C 2.543367 6.297475 8.779993 4.057163 5.236723 19 C 8.189616 11.510144 12.199960 7.931782 9.006084 20 C 3.981879 7.574741 9.461193 4.720240 5.918219 21 C 4.704455 8.651889 10.794807 6.031648 6.885483 22 C 6.078544 9.876492 11.580339 6.912614 7.784773 23 C 6.764174 10.152238 11.168711 6.719563 7.841971 24 C 6.290050 9.254210 9.882989 5.570125 7.003490 25 C 4.972806 7.937992 8.959675 4.439363 5.994752 26 C 5.247976 2.379054 3.625403 2.349975 2.985555 27 C 6.423172 3.629748 2.350003 2.636652 3.581628 28 C 7.600538 4.087301 1.341354 4.023526 4.594089 29 C 7.836424 3.621489 2.352051 4.934763 5.084931 30 C 6.908829 2.348024 3.611052 4.787700 4.681846 31 C 5.576053 1.357953 4.070973 3.677123 3.674026 32 H 7.901749 6.963015 6.645696 4.664741 3.118328 33 H 6.786361 3.493531 4.684756 4.142053 2.136716 34 H 4.132481 4.777577 5.740701 0.974867 3.120206 35 H 2.848935 2.256497 6.239980 3.357744 4.123701 36 H 2.454828 7.190507 10.613798 6.028256 6.753050 37 H 4.430273 8.650594 11.314275 6.529566 7.126721 38 H 6.783478 10.735769 12.618205 7.931695 8.624105 39 H 7.116246 9.705379 9.731799 5.765642 7.346715 40 H 4.906141 7.326132 7.970708 3.600812 5.523637 41 H 6.566389 4.516086 2.597026 2.234490 3.670404 42 H 8.875732 4.510977 2.592024 5.978585 6.048147 43 H 7.343878 2.557698 4.511985 5.757636 5.426013 44 H 4.149758 2.310372 6.075686 3.361140 2.076638 45 H 3.449200 3.824360 6.738938 2.745962 2.037314 46 H 4.226668 4.648151 5.551282 2.575460 5.108331 47 H 3.521406 4.388570 6.639256 3.918489 5.933092 48 H 4.641952 3.486619 4.936531 3.313409 5.221211 6 7 8 9 10 6 N 0.000000 7 N 2.265210 0.000000 8 N 4.326991 6.298650 0.000000 9 N 8.963281 10.974693 7.620738 0.000000 10 C 1.321013 1.357889 5.593116 9.656243 0.000000 11 C 2.205730 1.317768 5.567924 11.124114 2.082084 12 C 2.418197 3.591934 3.337684 9.959422 3.454956 13 C 3.272059 4.321692 2.944305 9.953092 4.222910 14 C 4.572477 5.829146 2.471461 10.029052 5.663958 15 C 5.680066 6.807349 3.164422 10.338871 6.673840 16 C 4.635979 6.352372 1.302433 8.882456 5.892657 17 C 5.885245 7.936240 2.304429 7.762336 7.204425 18 C 5.085471 7.221982 1.375638 6.859408 6.376023 19 C 8.026733 10.108042 6.475112 1.162596 8.811236 20 C 5.437299 7.668933 2.454146 5.392645 6.629312 21 C 6.312543 8.577429 3.722798 4.832255 7.467308 22 C 7.026089 9.267987 4.866378 3.509040 8.056532 23 C 6.971924 9.136064 5.077328 2.592677 7.887100 24 C 6.182990 8.281462 4.238322 3.513037 7.089602 25 C 5.366095 7.508729 2.857693 4.836250 6.420546 26 C 4.015821 4.260460 4.406310 11.285880 4.595126 27 C 4.356907 4.244935 5.177552 11.452829 4.643305 28 C 5.440895 4.805876 6.533428 12.766827 5.489533 29 C 6.146233 5.339330 7.199652 13.853725 6.209621 30 C 5.909982 5.347468 6.670622 13.724976 6.173062 31 C 4.915324 4.834083 5.335660 12.505377 5.420467 32 H 2.098678 2.148340 6.197733 9.299893 1.081124 33 H 3.233185 2.146557 6.075435 12.087305 3.142756 34 H 3.102294 4.806923 1.935245 8.104450 4.176500 35 H 5.074354 6.119504 3.319117 10.931157 6.122862 36 H 6.745149 8.830121 3.347058 7.718421 8.053872 37 H 6.668292 8.912123 4.061880 5.638756 7.862869 38 H 7.843325 10.074625 5.828168 3.484072 8.845199 39 H 6.470095 8.421715 4.882201 3.491918 7.237726 40 H 4.998651 7.007103 2.506886 5.654746 6.018451 41 H 4.117768 4.243329 4.925824 10.643972 4.387619 42 H 7.088837 6.053124 8.276868 14.854419 7.027404 43 H 6.715136 6.067670 7.428285 14.636100 6.969986 44 H 3.253486 3.987808 4.073529 10.907107 4.125926 45 H 2.493583 4.192348 2.731764 9.150007 3.735659 46 H 5.545309 6.777791 2.969550 9.597015 6.505695 47 H 6.583891 7.818534 3.478099 10.542553 7.646834 48 H 6.031308 6.808135 4.165814 11.286720 6.877394 11 12 13 14 15 11 C 0.000000 12 C 2.520929 0.000000 13 C 3.304561 1.554901 0.000000 14 C 4.747998 2.550050 1.563620 0.000000 15 C 5.799799 3.915489 2.550967 1.532850 0.000000 16 C 5.398758 2.952744 2.506775 1.501491 2.481855 17 C 7.141690 4.730525 4.785819 3.914222 4.695490 18 C 6.566839 4.325559 4.233956 3.664351 4.352294 19 C 10.168308 8.881946 8.869445 8.898395 9.239733 20 C 7.240470 5.290666 5.234955 4.919603 5.472066 21 C 8.214183 6.311600 6.468812 6.131876 6.771917 22 C 9.070815 7.388715 7.531656 7.326849 7.879900 23 C 9.062148 7.593176 7.570588 7.522004 7.913426 24 C 8.184866 6.767131 6.547851 6.575136 6.839250 25 C 7.231134 5.576327 5.297666 5.214815 5.531569 26 C 3.193936 2.500454 1.520118 2.535423 3.005726 27 C 3.505289 3.548998 2.527361 3.634962 3.696351 28 C 4.156327 4.682096 3.803584 4.789680 4.712230 29 C 4.521271 5.038494 4.344065 5.138012 5.153380 30 C 4.278169 4.361764 3.843323 4.427349 4.680938 31 C 3.628907 3.091640 2.556951 3.118296 3.634084 32 H 3.125420 4.440456 5.149204 6.560716 7.512409 33 H 1.080962 2.858888 3.495502 4.821571 5.815262 34 H 4.214456 2.624517 1.921552 2.517786 3.106530 35 H 4.912324 2.756883 2.171563 1.093888 2.160383 36 H 8.065744 5.686121 5.845284 4.953063 5.700486 37 H 8.463595 6.450693 6.754037 6.297710 7.059297 38 H 9.904851 8.243327 8.491571 8.262065 8.867535 39 H 8.432385 7.239500 6.898520 7.053128 7.174339 40 H 6.692952 5.108686 4.589738 4.584224 4.740940 41 H 3.752616 3.784657 2.716762 3.877894 3.845837 42 H 5.346600 6.082811 5.428271 6.192968 6.127179 43 H 4.971412 5.045151 4.692813 5.099401 5.394147 44 H 2.759277 1.091473 2.191809 2.837914 4.246139 45 H 3.315798 1.091664 2.183792 2.738439 4.175350 46 H 5.931491 4.199317 2.760640 2.162453 1.092023 47 H 6.775749 4.719233 3.508390 2.175937 1.093368 48 H 5.771120 4.235972 2.811628 2.171073 1.093167 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227169 1.371368 0.000000 19 C 7.729221 6.613682 5.696834 0.000000 20 C 3.589506 2.535916 1.466913 4.230061 0.000000 21 C 4.716827 3.035204 2.501111 3.718733 1.401991 22 C 5.971344 4.412319 3.772101 2.452293 2.423574 23 C 6.315941 5.208449 4.266771 1.430084 2.799982 24 C 5.529584 4.940498 3.758802 2.454028 2.423174 25 C 4.145805 3.758302 2.480799 3.721038 1.401737 26 C 3.851055 6.218803 5.724714 10.231757 6.719575 27 C 4.874144 7.224950 6.535451 10.465429 7.335720 28 C 6.135544 8.525125 7.894916 11.801557 8.721272 29 C 6.577763 8.975238 8.533350 12.848392 9.512119 30 C 5.862268 8.192189 7.935039 12.667412 9.052124 31 C 4.509425 6.819372 6.573082 11.425846 7.716626 32 H 6.665938 7.782272 6.864853 8.550957 6.898176 33 H 5.689785 7.585181 7.137739 11.103530 7.960027 34 H 2.467155 4.186748 3.162316 7.043134 3.747537 35 H 2.120451 4.265985 4.329855 9.786949 5.693152 36 H 3.493605 1.080796 2.212832 6.609899 2.938608 37 H 4.823075 2.750212 2.726419 4.587039 2.160778 38 H 6.864256 5.083181 4.650570 2.668671 3.409653 39 H 6.173626 5.880649 4.631057 2.672180 3.408920 40 H 3.759037 4.020608 2.676384 4.598853 2.149729 41 H 4.895923 7.126894 6.261138 9.699924 6.873243 42 H 7.646569 10.047241 9.614128 13.865830 10.585798 43 H 6.503999 8.748108 8.633413 13.560346 9.826080 44 H 3.391649 5.112499 4.976476 9.815059 6.079784 45 H 2.538733 3.853275 3.471868 8.057148 4.408228 46 H 2.756639 4.808590 4.181831 8.534938 5.064992 47 H 2.706456 4.536188 4.425348 9.435315 5.600359 48 H 3.435122 5.728688 5.403574 10.204547 6.512112 21 22 23 24 25 21 C 0.000000 22 C 1.385734 0.000000 23 C 2.411999 1.402112 0.000000 24 C 2.788968 2.426261 1.401220 0.000000 25 C 2.415497 2.790311 2.412762 1.386609 0.000000 26 C 7.977723 9.013792 8.974026 7.876716 6.673421 27 C 8.649392 9.548737 9.308988 8.101388 7.027996 28 C 10.035799 10.934095 10.670846 9.443680 8.396163 29 C 10.790295 11.789646 11.654277 10.481842 9.351325 30 C 10.267180 11.368834 11.396641 10.316630 9.094546 31 C 8.909079 10.036506 10.125067 9.094867 7.838830 32 H 7.637388 8.050403 7.774440 7.038041 6.570464 33 H 8.969185 9.909060 9.949260 9.046558 8.012747 34 H 5.062122 5.946279 5.793379 4.686054 3.506352 35 H 6.794988 8.062298 8.387277 7.527039 6.153240 36 H 2.940882 4.260755 5.276826 5.282654 4.283691 37 H 1.085930 2.137008 3.392375 3.874573 3.402977 38 H 2.151542 1.085307 2.155649 3.407182 3.875545 39 H 3.874262 3.407507 2.155071 1.085329 2.151505 40 H 3.395991 3.875039 3.398659 2.147610 1.084773 41 H 8.203446 8.986668 8.614977 7.356468 6.386398 42 H 11.869497 12.856722 12.692696 11.501018 10.393517 43 H 10.994636 12.149128 12.260711 11.226659 9.971248 44 H 7.023141 8.176466 8.499296 7.738140 6.511434 45 H 5.323877 6.427831 6.746769 6.049207 4.864004 46 H 6.429763 7.408198 7.271798 6.102318 4.875111 47 H 6.816343 7.963479 8.094843 7.108398 5.797669 48 H 7.826357 8.919505 8.902274 7.776690 6.499622 26 27 28 29 30 26 C 0.000000 27 C 1.394437 0.000000 28 C 2.409857 1.387973 0.000000 29 C 2.824714 2.430118 1.388410 0.000000 30 C 2.443730 2.789178 2.387843 1.391750 0.000000 31 C 1.396330 2.383408 2.729636 2.396939 1.386205 32 H 5.571765 5.487055 6.306041 7.116166 7.182320 33 H 2.989858 3.377516 3.751680 3.807879 3.457003 34 H 3.193784 3.607925 4.995385 5.875819 5.633259 35 H 2.757383 4.045356 5.007729 5.056958 4.096244 36 H 7.272957 8.300279 9.595799 10.015770 9.188142 37 H 8.272580 9.085445 10.457554 11.096789 10.448964 38 H 9.988000 10.565833 11.951540 12.777778 12.312759 39 H 8.109262 8.148939 9.437295 10.568963 10.545723 40 H 5.865124 6.108251 7.455348 8.458031 8.290012 41 H 2.145094 1.082995 2.151107 3.407644 3.872055 42 H 3.909119 3.405642 2.147490 1.084666 2.166715 43 H 3.411417 3.873657 3.386636 2.167071 1.085049 44 H 2.710939 3.937425 4.861384 4.910306 3.989796 45 H 3.451614 4.469100 5.685107 6.099225 5.399149 46 H 3.329080 3.690545 4.798802 5.504702 5.269182 47 H 4.014882 4.757370 5.694846 6.019722 5.451081 48 H 2.667881 3.212576 3.980598 4.301477 3.905554 31 32 33 34 35 31 C 0.000000 32 H 6.463257 0.000000 33 H 3.023138 4.157384 0.000000 34 H 4.431268 4.799177 4.800069 0.000000 35 H 2.815189 7.094613 4.787545 3.516017 0.000000 36 H 7.817559 8.578322 8.520098 5.223948 5.213526 37 H 9.068549 8.101712 9.159126 5.588478 6.807658 38 H 10.966564 8.792848 10.751113 6.967031 8.935995 39 H 9.400988 7.096151 9.311451 4.981678 8.066633 40 H 7.091213 6.244021 7.425582 2.739166 5.604212 41 H 3.370413 5.085637 3.914839 3.164285 4.529142 42 H 3.392300 7.889400 4.570039 6.930136 6.067607 43 H 2.136288 7.998890 4.033354 6.554398 4.565200 44 H 2.767020 5.160425 2.733210 3.624063 2.602090 45 H 4.082625 4.580854 3.813125 2.537059 3.036810 46 H 4.264395 7.233936 6.100591 2.668721 3.062574 47 H 4.444739 8.478899 6.765457 3.927175 2.525944 48 H 3.092304 7.761325 5.618446 3.761691 2.483247 36 37 38 39 40 36 H 0.000000 37 H 2.330234 0.000000 38 H 4.730985 2.467682 0.000000 39 H 6.296655 4.959807 4.299664 0.000000 40 H 4.747225 4.296780 4.960294 2.483233 0.000000 41 H 8.202118 8.751279 10.024753 7.301989 5.424980 42 H 11.084187 12.181362 13.848963 11.546745 9.481022 43 H 9.694836 11.092253 13.061763 11.508348 9.207666 44 H 6.002080 7.021884 8.977996 8.264151 6.083342 45 H 4.754779 5.406550 7.239351 6.639508 4.575286 46 H 5.824319 6.875277 8.441182 6.322119 3.976974 47 H 5.435168 7.019126 8.906700 7.513685 5.111975 48 H 6.733143 8.117066 9.917760 8.033299 5.644198 41 42 43 44 45 41 H 0.000000 42 H 4.292218 0.000000 43 H 4.956567 2.528121 0.000000 44 H 4.423493 5.905102 4.471759 0.000000 45 H 4.544792 7.154039 6.047072 1.775755 0.000000 46 H 3.528878 6.471423 6.104477 4.764018 4.385192 47 H 4.924761 6.946300 6.032714 4.946506 4.832045 48 H 3.566251 5.209123 4.607145 4.432598 4.734087 46 47 48 46 H 0.000000 47 H 1.777627 0.000000 48 H 1.772252 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343063 0.0740520 0.0660915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2642856523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2099242078 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000048 0.000010 -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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001164 -0.000001211 2 9 -0.000001068 -0.000000404 -0.000000592 3 9 0.000002038 0.000000561 -0.000000799 4 8 -0.000000879 0.000005188 -0.000001378 5 7 -0.000005565 0.000001051 0.000003994 6 7 0.000001978 0.000002551 -0.000006262 7 7 0.000001616 0.000002987 0.000004680 8 7 -0.000004750 0.000003956 -0.000004227 9 7 -0.000000406 0.000000754 0.000000334 10 6 0.000000411 -0.000000491 0.000005130 11 6 -0.000002014 -0.000007827 -0.000003180 12 6 0.000001354 0.000003512 0.000004075 13 6 0.000000663 -0.000004122 -0.000003489 14 6 -0.000002992 0.000000767 0.000000349 15 6 0.000000164 0.000000599 -0.000000803 16 6 0.000002652 -0.000006387 -0.000000639 17 6 -0.000001329 -0.000001675 -0.000000960 18 6 0.000002970 -0.000002072 0.000001659 19 6 -0.000000573 0.000000244 0.000000520 20 6 0.000001673 -0.000000341 0.000000399 21 6 -0.000000856 -0.000000922 -0.000001790 22 6 -0.000001437 0.000000303 -0.000000636 23 6 0.000000990 -0.000000309 -0.000002163 24 6 -0.000002361 0.000001299 0.000000476 25 6 0.000000917 0.000000092 0.000001737 26 6 0.000005276 0.000000834 -0.000001060 27 6 -0.000001635 0.000000435 0.000002414 28 6 0.000000962 -0.000000757 0.000004254 29 6 0.000002313 -0.000000115 -0.000002367 30 6 -0.000004203 0.000001594 0.000002328 31 6 0.000004116 -0.000002307 0.000001463 32 1 -0.000000419 0.000002058 0.000000733 33 1 -0.000001962 0.000002023 -0.000000375 34 1 -0.000000514 0.000000336 0.000000573 35 1 0.000002152 -0.000002570 0.000000424 36 1 -0.000000692 -0.000001173 0.000000157 37 1 -0.000001225 -0.000001090 -0.000000275 38 1 -0.000000658 -0.000000111 0.000000383 39 1 0.000000332 0.000000627 0.000000403 40 1 0.000000314 -0.000000101 0.000000979 41 1 -0.000000757 0.000002624 -0.000001057 42 1 0.000001379 0.000001122 -0.000000588 43 1 0.000000453 -0.000000043 -0.000000437 44 1 -0.000001207 -0.000002051 -0.000001428 45 1 -0.000000755 -0.000001130 -0.000001669 46 1 0.000000296 0.000000326 -0.000000624 47 1 0.000002426 0.000000255 -0.000001129 48 1 0.000000961 -0.000001262 0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007827 RMS 0.000002185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005196 RMS 0.000001156 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 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= 1.04D-09 DEPred=-1.14D-11 R=-9.15D+01 Trust test=-9.15D+01 RLast= 3.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00024 0.00236 0.00322 0.00337 0.00454 Eigenvalues --- 0.00732 0.00851 0.01046 0.01510 0.01621 Eigenvalues --- 0.01838 0.01864 0.01975 0.02013 0.02088 Eigenvalues --- 0.02122 0.02139 0.02160 0.02178 0.02188 Eigenvalues --- 0.02198 0.02213 0.02226 0.02254 0.02296 Eigenvalues --- 0.02309 0.02351 0.02395 0.02430 0.02531 Eigenvalues --- 0.02549 0.03307 0.03497 0.04385 0.04627 Eigenvalues --- 0.05020 0.05253 0.05298 0.05498 0.05555 Eigenvalues --- 0.05676 0.05784 0.05797 0.07208 0.07451 Eigenvalues --- 0.07989 0.08145 0.08568 0.09160 0.12132 Eigenvalues --- 0.13934 0.14643 0.14930 0.15165 0.15462 Eigenvalues --- 0.15780 0.15837 0.15949 0.15985 0.15998 Eigenvalues --- 0.16030 0.16038 0.16105 0.16832 0.18835 Eigenvalues --- 0.19257 0.19988 0.20363 0.20870 0.21904 Eigenvalues --- 0.22069 0.22354 0.22540 0.23037 0.23123 Eigenvalues --- 0.23714 0.23848 0.24215 0.24897 0.24926 Eigenvalues --- 0.25017 0.25446 0.26261 0.26843 0.27216 Eigenvalues --- 0.28800 0.29135 0.29925 0.30698 0.31118 Eigenvalues --- 0.33045 0.33909 0.35872 0.36980 0.37237 Eigenvalues --- 0.39495 0.39900 0.40921 0.42490 0.43143 Eigenvalues --- 0.43207 0.44118 0.44753 0.46042 0.46073 Eigenvalues --- 0.46445 0.46656 0.46896 0.47293 0.47797 Eigenvalues --- 0.47927 0.48538 0.49257 0.49493 0.50055 Eigenvalues --- 0.50575 0.51082 0.51722 0.51818 0.52268 Eigenvalues --- 0.53461 0.54341 0.54567 0.56244 0.58414 Eigenvalues --- 0.59724 0.60898 0.61079 0.62323 0.62944 Eigenvalues --- 0.64538 0.64840 0.65933 0.67204 0.70836 Eigenvalues --- 0.72840 0.77611 1.37611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.24320420D-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= 2.43834485D-04 Quartic linear search produced a step of -0.99093. Iteration 1 RMS(Cart)= 0.00009875 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 3.28634 0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24381 0.00000 0.00000 -0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 -0.00000 0.00000 2.53479 R5 2.64698 -0.00000 -0.00001 0.00000 -0.00001 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84224 R7 2.54866 0.00000 -0.00000 0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 -0.00001 0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 0.00000 -0.00000 2.56604 R12 2.49022 0.00001 0.00001 -0.00000 0.00001 2.49023 R13 2.46124 -0.00001 -0.00001 0.00000 -0.00001 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 -0.00000 0.00000 2.04272 R18 2.93834 -0.00000 0.00001 -0.00000 0.00001 2.93835 R19 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00001 2.06294 R21 2.95481 0.00000 0.00001 0.00000 0.00001 2.95482 R22 2.87261 -0.00000 -0.00001 0.00000 -0.00000 2.87260 R23 2.89667 -0.00000 -0.00001 0.00000 -0.00001 2.89666 R24 2.83741 -0.00000 -0.00000 0.00000 -0.00000 2.83740 R25 2.06715 -0.00000 -0.00001 0.00000 -0.00001 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06579 -0.00000 -0.00001 -0.00000 -0.00001 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00001 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 -0.00001 -0.00000 -0.00001 2.64791 R40 2.62031 -0.00000 -0.00001 -0.00000 -0.00001 2.62030 R41 2.05097 0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00001 2.04992 R43 2.63510 -0.00000 -0.00001 0.00000 -0.00001 2.63510 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00001 2.63868 R45 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 -0.00001 -0.00000 -0.00001 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00001 -0.00000 0.00001 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R51 2.05044 0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 -0.00000 -0.00000 0.00000 -0.00000 1.56259 A2 1.86043 -0.00000 -0.00000 0.00000 0.00000 1.86043 A3 1.91553 -0.00000 -0.00001 0.00000 -0.00001 1.91552 A4 2.10058 0.00000 0.00001 -0.00001 -0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 0.00000 -0.00000 2.26117 A6 1.78254 0.00000 0.00001 -0.00000 0.00001 1.78255 A7 1.78327 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96358 0.00000 0.00001 -0.00000 0.00001 1.96359 A9 2.01516 -0.00000 -0.00001 -0.00000 -0.00001 2.01515 A10 2.11980 0.00000 0.00001 -0.00000 0.00001 2.11981 A11 2.14820 0.00000 -0.00001 0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 0.00000 0.00000 0.00000 0.00001 2.14363 A14 2.21139 -0.00000 -0.00000 -0.00000 -0.00001 2.21138 A15 1.94111 -0.00000 -0.00000 0.00000 -0.00000 1.94111 A16 1.91276 0.00000 0.00001 0.00000 0.00002 1.91278 A17 1.85837 0.00000 0.00001 -0.00001 -0.00000 1.85837 A18 1.93057 -0.00000 -0.00002 0.00000 -0.00001 1.93056 A19 1.91936 -0.00000 -0.00001 0.00000 -0.00001 1.91935 A20 1.89993 0.00000 0.00001 -0.00000 0.00000 1.89994 A21 1.92149 -0.00000 -0.00001 -0.00000 -0.00001 1.92148 A22 1.92889 0.00000 0.00001 -0.00000 0.00001 1.92890 A23 1.86861 -0.00000 -0.00000 0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 -0.00001 -0.00000 -0.00001 1.91484 A25 1.89900 -0.00000 -0.00000 0.00000 -0.00000 1.89900 A26 1.93036 0.00000 0.00001 -0.00000 0.00001 1.93037 A27 1.93620 0.00000 0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 0.00000 -0.00000 0.00000 -0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 -0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89462 -0.00000 -0.00000 -0.00000 -0.00001 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89182 A38 1.89417 -0.00000 -0.00000 0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15504 A42 1.92694 -0.00000 0.00000 -0.00000 0.00000 1.92694 A43 2.11200 0.00000 -0.00000 -0.00001 -0.00001 2.11199 A44 2.24383 0.00000 0.00000 0.00001 0.00001 2.24384 A45 1.99047 -0.00000 -0.00001 -0.00000 -0.00001 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 0.00000 2.08318 A47 2.20945 -0.00000 0.00000 0.00000 0.00001 2.20946 A48 2.11744 -0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00001 2.08920 A50 2.07655 0.00000 -0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 0.00000 -0.00000 2.10785 A52 2.09503 0.00000 0.00001 0.00000 0.00001 2.09504 A53 2.08006 0.00000 -0.00000 -0.00000 -0.00001 2.08006 A54 2.09101 -0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00000 -0.00000 2.10480 A56 2.08731 0.00000 -0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09784 0.00000 0.00001 0.00000 0.00001 2.09785 A67 2.13707 -0.00000 -0.00001 -0.00000 -0.00001 2.13706 A68 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 0.00001 -0.00000 0.00001 2.08446 A71 2.10393 -0.00000 -0.00001 0.00000 -0.00001 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 A76 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12200 0.00000 0.00000 -0.00000 0.00000 2.12201 A78 2.08173 -0.00000 -0.00001 0.00000 -0.00001 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00001 -0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05353 -0.00000 -0.00001 0.00000 -0.00001 2.05352 A83 2.14433 0.00000 0.00001 -0.00000 0.00001 2.14433 A84 3.14469 -0.00000 -0.00000 0.00000 0.00000 3.14469 A85 3.14223 -0.00000 -0.00000 -0.00001 -0.00001 3.14222 D1 -0.00076 -0.00000 -0.00002 0.00001 -0.00001 -0.00078 D2 -3.14075 0.00000 0.00004 0.00000 0.00004 -3.14071 D3 0.00838 0.00000 0.00002 -0.00001 0.00001 0.00839 D4 -3.10462 -0.00000 -0.00001 -0.00000 -0.00001 -3.10463 D5 1.18927 0.00000 0.00002 -0.00001 0.00001 1.18929 D6 -0.92882 0.00000 0.00003 -0.00000 0.00002 -0.92880 D7 -3.03233 -0.00000 0.00001 -0.00000 0.00000 -3.03232 D8 0.01229 0.00000 0.00004 0.00001 0.00005 0.01234 D9 3.04806 0.00000 0.00001 -0.00002 -0.00002 3.04804 D10 -0.01511 -0.00000 -0.00005 -0.00001 -0.00006 -0.01517 D11 3.12937 0.00000 0.00002 0.00000 0.00002 3.12939 D12 -3.03821 -0.00000 -0.00001 0.00003 0.00002 -3.03819 D13 0.10627 0.00000 0.00006 0.00004 0.00010 0.10637 D14 -1.58720 -0.00000 -0.00004 -0.00000 -0.00005 -1.58724 D15 2.55587 0.00000 -0.00003 -0.00001 -0.00004 2.55583 D16 0.50362 -0.00000 -0.00005 -0.00000 -0.00005 0.50357 D17 1.42510 -0.00000 -0.00009 -0.00004 -0.00012 1.42497 D18 -0.71503 0.00000 -0.00007 -0.00005 -0.00012 -0.71515 D19 -2.76727 -0.00000 -0.00009 -0.00004 -0.00013 -2.76741 D20 -0.00604 -0.00000 -0.00002 -0.00000 -0.00002 -0.00606 D21 3.12779 -0.00000 -0.00002 -0.00000 -0.00002 3.12777 D22 -0.00259 -0.00000 -0.00001 -0.00000 -0.00001 -0.00260 D23 -3.13628 -0.00000 -0.00001 0.00000 -0.00001 -3.13629 D24 0.01043 0.00000 0.00003 0.00001 0.00004 0.01047 D25 -3.13419 -0.00000 -0.00004 -0.00001 -0.00005 -3.13423 D26 -0.00716 0.00000 0.00002 -0.00001 0.00001 -0.00715 D27 3.13282 -0.00000 -0.00004 -0.00000 -0.00004 3.13277 D28 0.01401 -0.00000 -0.00001 0.00000 -0.00001 0.01400 D29 -3.14047 0.00000 0.00001 -0.00000 0.00001 -3.14046 D30 0.88132 -0.00000 -0.00001 -0.00004 -0.00005 0.88127 D31 3.00777 0.00000 -0.00001 -0.00004 -0.00005 3.00772 D32 -1.16144 0.00000 0.00000 -0.00004 -0.00004 -1.16148 D33 3.01114 -0.00000 -0.00001 -0.00003 -0.00004 3.01110 D34 -1.14559 0.00000 -0.00000 -0.00003 -0.00004 -1.14563 D35 0.96838 0.00000 0.00001 -0.00003 -0.00003 0.96835 D36 -1.17289 -0.00000 -0.00001 -0.00003 -0.00005 -1.17293 D37 0.95357 -0.00000 -0.00001 -0.00003 -0.00004 0.95353 D38 3.06754 0.00000 0.00000 -0.00004 -0.00003 3.06750 D39 -1.02052 -0.00000 -0.00001 -0.00001 -0.00002 -1.02054 D40 1.09889 -0.00000 -0.00001 -0.00000 -0.00001 1.09888 D41 -3.11899 -0.00000 -0.00001 -0.00000 -0.00002 -3.11901 D42 3.14064 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D43 -1.02313 0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 0.00000 -0.00000 -0.00000 -0.00001 1.04216 D45 1.04568 0.00000 -0.00000 -0.00000 -0.00001 1.04567 D46 -3.11809 0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 -0.00000 -0.00000 -0.00001 -1.05279 D48 -0.04912 0.00000 0.00003 0.00000 0.00003 -0.04909 D49 3.13920 0.00000 0.00002 0.00000 0.00002 3.13922 D50 2.02708 -0.00000 0.00001 0.00000 0.00001 2.02709 D51 -1.06780 -0.00000 -0.00000 0.00001 0.00000 -1.06779 D52 -2.15168 -0.00000 0.00001 0.00000 0.00001 -2.15167 D53 1.03663 -0.00000 -0.00000 0.00000 0.00000 1.03664 D54 0.99810 -0.00000 -0.00000 0.00001 0.00000 0.99810 D55 3.09734 -0.00000 -0.00001 0.00001 -0.00000 3.09734 D56 -1.08689 -0.00000 -0.00001 0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 -0.00000 0.00000 0.00000 -1.12103 D58 0.97822 -0.00000 -0.00001 0.00000 -0.00000 0.97822 D59 3.07717 -0.00000 -0.00000 0.00000 -0.00000 3.07717 D60 3.08377 0.00000 -0.00000 0.00001 0.00000 3.08378 D61 -1.10016 0.00000 -0.00000 0.00000 0.00000 -1.10016 D62 0.99879 0.00000 -0.00000 0.00000 0.00000 0.99879 D63 2.33922 -0.00000 -0.00006 -0.00000 -0.00006 2.33916 D64 -0.80061 0.00000 0.00001 -0.00001 -0.00000 -0.80061 D65 -1.81217 -0.00000 -0.00006 0.00000 -0.00006 -1.81223 D66 1.33119 0.00000 0.00001 -0.00001 -0.00000 1.33119 D67 0.27665 -0.00000 -0.00006 0.00000 -0.00006 0.27659 D68 -2.86318 0.00000 0.00001 -0.00001 0.00000 -2.86318 D69 -0.01428 -0.00000 -0.00001 0.00001 -0.00000 -0.01428 D70 3.14131 -0.00000 -0.00002 0.00001 -0.00002 3.14129 D71 3.09598 0.00000 0.00002 -0.00000 0.00002 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00001 -0.03162 D73 2.84867 0.00000 0.00010 0.00006 0.00016 2.84883 D74 -0.29237 0.00000 0.00010 0.00006 0.00015 -0.29222 D75 -0.30758 0.00000 0.00011 0.00006 0.00017 -0.30741 D76 2.83456 0.00000 0.00011 0.00005 0.00017 2.83473 D77 3.12861 0.00000 0.00002 0.00000 0.00002 3.12862 D78 -0.03688 0.00000 0.00002 0.00001 0.00003 -0.03685 D79 -0.01353 0.00000 0.00002 0.00000 0.00002 -0.01351 D80 3.10417 0.00000 0.00002 0.00001 0.00003 3.10420 D81 -3.13200 -0.00000 -0.00001 -0.00000 -0.00001 -3.13201 D82 0.00314 -0.00000 -0.00001 -0.00000 -0.00002 0.00312 D83 0.01012 -0.00000 -0.00001 -0.00001 -0.00001 0.01011 D84 -3.13792 -0.00000 -0.00001 -0.00001 -0.00002 -3.13794 D85 0.00700 -0.00000 -0.00001 0.00000 -0.00001 0.00699 D86 3.13737 -0.00000 -0.00001 0.00000 -0.00001 3.13736 D87 -3.11090 -0.00000 -0.00002 -0.00001 -0.00002 -3.11092 D88 0.01947 -0.00000 -0.00002 -0.00000 -0.00002 0.01945 D89 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 0.00000 0.00000 -0.00000 -0.00000 0.01071 D92 -3.12742 0.00000 0.00000 -0.00001 -0.00001 -3.12743 D93 3.13865 0.00000 0.00001 -0.00000 0.00001 3.13866 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00640 0.00000 0.00001 0.00000 0.00001 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00001 3.13730 D97 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D100 0.00413 0.00000 0.00001 0.00000 0.00001 0.00414 D101 -3.09797 -0.00000 -0.00000 0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 -0.00001 0.00000 -0.00001 0.02884 D103 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12607 -0.00000 -0.00000 0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 -0.00001 -0.00000 -0.00001 -0.03498 D106 3.09509 0.00000 -0.00000 -0.00000 -0.00001 3.09508 D107 -3.13112 -0.00000 -0.00002 -0.00000 -0.00002 -3.13114 D108 -0.00106 -0.00000 -0.00001 0.00000 -0.00001 -0.00107 D109 3.14141 0.00000 0.00001 -0.00000 0.00001 3.14142 D110 0.00223 0.00000 0.00001 -0.00000 0.00000 0.00224 D111 0.01477 0.00000 0.00002 -0.00000 0.00001 0.01478 D112 -3.12442 0.00000 0.00001 -0.00000 0.00001 -3.12441 D113 -3.14103 -0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D114 -0.00146 -0.00000 -0.00002 0.00000 -0.00001 -0.00147 D115 -0.00185 -0.00000 -0.00001 0.00000 -0.00001 -0.00185 D116 3.13772 -0.00000 -0.00001 0.00001 -0.00001 3.13771 D117 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00001 -0.00000 0.00000 -3.13950 D120 0.00200 0.00000 0.00001 -0.00000 0.00001 0.00201 D121 3.13169 0.00000 0.00002 0.00000 0.00002 3.13170 D122 0.00143 0.00000 0.00001 -0.00000 0.00001 0.00144 D123 -0.00982 0.00000 0.00001 -0.00000 0.00001 -0.00981 D124 -3.14008 0.00000 0.00001 -0.00000 0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000514 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-1.063783D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959878 6.679554 2 9 0 -2.064883 10.775461 2.823035 3 9 0 2.419940 9.554915 0.018251 4 8 0 1.044846 8.400316 4.454234 5 7 0 1.092555 11.115107 5.123327 6 7 0 2.056416 10.808922 6.015623 7 7 0 2.800451 12.353748 4.535398 8 7 0 -0.522654 7.364132 6.467367 9 7 0 3.819519 4.317049 11.938790 10 6 0 3.054234 11.579950 5.621995 11 6 0 1.557356 12.026451 4.245372 12 6 0 -0.153865 10.397644 5.125019 13 6 0 -0.095312 9.165696 4.178123 14 6 0 -1.388816 8.304643 4.352354 15 6 0 -1.360949 7.081318 3.429142 16 6 0 -1.512528 7.859450 5.780978 17 6 0 -2.201503 7.289087 8.044142 18 6 0 -0.883909 7.042040 7.755054 19 6 0 3.024911 4.784693 11.230600 20 6 0 0.118512 6.472702 8.662159 21 6 0 -0.083104 6.450218 10.049395 22 6 0 0.864714 5.895740 10.894646 23 6 0 2.044332 5.357290 10.361267 24 6 0 2.261069 5.385522 8.977203 25 6 0 1.304672 5.939033 8.139584 26 6 0 0.032399 9.655126 2.744630 27 6 0 1.175266 9.360378 2.002052 28 6 0 1.310874 9.852726 0.711444 29 6 0 0.337996 10.644852 0.116691 30 6 0 -0.807317 10.946590 0.847575 31 6 0 -0.939714 10.451102 2.135412 32 1 0 4.000579 11.588692 6.144662 33 1 0 0.960701 12.412984 3.431078 34 1 0 0.909676 8.007591 5.336201 35 1 0 -2.252729 8.928879 4.106255 36 1 0 -2.738879 7.090552 8.960621 37 1 0 -0.979804 6.890172 10.475553 38 1 0 0.707512 5.883357 11.968437 39 1 0 3.177487 4.971117 8.569301 40 1 0 1.464507 5.958366 7.066828 41 1 0 1.957804 8.757774 2.446317 42 1 0 0.481238 11.014219 -0.893038 43 1 0 -1.600160 11.560962 0.433720 44 1 0 -0.963097 11.069083 4.832401 45 1 0 -0.321270 10.070241 6.152885 46 1 0 -0.468333 6.485592 3.631272 47 1 0 -2.245127 6.457316 3.585023 48 1 0 -1.336916 7.394333 2.382027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865291 0.000000 3 F 8.733371 5.428645 0.000000 4 O 4.635849 4.239404 4.785595 0.000000 5 N 5.395406 3.921240 5.500723 2.796436 0.000000 6 N 5.839994 5.213333 6.137846 3.043450 1.348692 7 N 7.584602 5.393947 5.327558 4.326472 2.190160 8 N 2.554907 5.224633 7.419534 2.753805 4.299437 9 N 9.349284 12.626729 13.095546 8.966073 10.005023 10 C 7.131168 5.889545 5.992081 3.938448 2.076760 11 C 6.573738 4.087621 4.972031 3.668126 1.348107 12 C 4.055700 3.015604 5.780462 2.424084 1.438166 13 C 4.017098 2.882155 4.876732 1.400716 2.470758 14 C 2.850329 2.983425 5.903749 2.437672 3.827573 15 C 3.743950 3.809144 5.661094 2.928894 5.016114 16 C 1.739057 4.190185 7.179689 2.931373 4.221169 17 C 1.716554 6.279605 9.534497 4.965990 5.832702 18 C 2.543372 6.297455 8.779982 4.057145 5.236628 19 C 8.189624 11.510102 12.199909 7.931741 9.005938 20 C 3.981885 7.574716 9.461171 4.720214 5.918109 21 C 4.704450 8.651905 10.794824 6.031665 6.885456 22 C 6.078541 9.876494 11.580340 6.912616 7.784718 23 C 6.764182 10.152201 11.168667 6.719526 7.841834 24 C 6.290063 9.254139 9.882909 5.570048 7.003280 25 C 4.972823 7.937924 8.959603 4.439283 5.994543 26 C 5.247966 2.379053 3.625401 2.349967 2.985579 27 C 6.423165 3.629743 2.350005 2.636651 3.581658 28 C 7.600532 4.087296 1.341356 4.023523 4.594124 29 C 7.836421 3.621489 2.352051 4.934760 5.084969 30 C 6.908818 2.348021 3.611056 4.787694 4.681877 31 C 5.576038 1.357954 4.070970 3.677110 3.674052 32 H 7.901601 6.963073 6.645869 4.664724 3.118335 33 H 6.786346 3.493617 4.684584 4.141912 2.136721 34 H 4.132462 4.777563 5.740705 0.974869 3.120163 35 H 2.848919 2.256503 6.239995 3.357748 4.123707 36 H 2.454825 7.190465 10.613787 6.028232 6.752907 37 H 4.430262 8.650659 11.314340 6.529627 7.126786 38 H 6.783469 10.735792 12.618228 7.931716 8.624094 39 H 7.116261 9.705278 9.731677 5.765530 7.346448 40 H 4.906169 7.326034 7.970599 3.600678 5.523361 41 H 6.566390 4.516081 2.597019 2.234501 3.670430 42 H 8.875733 4.510979 2.592022 5.978583 6.048184 43 H 7.343865 2.557695 4.511989 5.757628 5.426041 44 H 4.149721 2.310346 6.075663 3.361125 2.076647 45 H 3.449086 3.824320 6.738956 2.745968 2.037310 46 H 4.226706 4.648139 5.551287 2.575490 5.108328 47 H 3.521465 4.388563 6.639265 3.918508 5.933087 48 H 4.641979 3.486610 4.936549 3.313432 5.221228 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326921 6.298556 0.000000 9 N 8.963083 10.974391 7.620739 0.000000 10 C 1.321011 1.357889 5.593023 9.655946 0.000000 11 C 2.205725 1.317772 5.567847 11.123891 2.082090 12 C 2.418195 3.591933 3.337678 9.959363 3.454958 13 C 3.272083 4.321663 2.944299 9.953053 4.222917 14 C 4.572472 5.829127 2.471452 10.029042 5.663949 15 C 5.680079 6.807318 3.164417 10.338885 6.673839 16 C 4.635925 6.352321 1.302428 8.882453 5.892598 17 C 5.885066 7.936097 2.304427 7.762345 7.204240 18 C 5.085325 7.221838 1.375640 6.859407 6.375856 19 C 8.026537 10.107755 6.475115 1.162595 8.810949 20 C 5.437134 7.668746 2.454150 5.392644 6.629105 21 C 6.312461 8.577338 3.722817 4.832256 7.467189 22 C 7.025979 9.267848 4.866392 3.509042 8.056370 23 C 6.971733 9.135803 5.077331 2.592676 7.886831 24 C 6.182726 8.281108 4.238312 3.513033 7.089250 25 C 5.365832 7.508401 2.857681 4.836244 6.420216 26 C 4.015879 4.260461 4.406303 11.285829 4.595179 27 C 4.357001 4.244919 5.177545 11.452774 4.643383 28 C 5.440997 4.805889 6.533420 12.766766 5.489637 29 C 6.146323 5.339381 7.199648 13.853669 6.209729 30 C 5.910046 5.347535 6.670615 13.724923 6.173153 31 C 4.915370 4.834132 5.335650 12.505325 5.420533 32 H 2.098682 2.148336 6.197636 9.299543 1.081123 33 H 3.233184 2.146559 6.075384 12.087108 3.142761 34 H 3.102270 4.806808 1.935238 8.104411 4.176428 35 H 5.074345 6.119520 3.319103 10.931139 6.122867 36 H 6.744934 8.829950 3.347060 7.718446 8.053650 37 H 6.668299 8.912151 4.061918 5.638753 7.862856 38 H 7.843259 10.074543 5.828187 3.484077 8.845088 39 H 6.469779 8.421269 4.882181 3.491915 7.237297 40 H 4.998327 7.006697 2.506859 5.654735 6.018054 41 H 4.117872 4.243270 4.925825 10.643922 4.387683 42 H 7.088930 6.053181 8.276865 14.854360 7.027518 43 H 6.715188 6.067755 7.428277 14.636046 6.970075 44 H 3.253483 3.987841 4.073544 10.907069 4.125942 45 H 2.493567 4.192351 2.731754 9.149976 3.735651 46 H 5.545329 6.777733 2.969549 9.597037 6.505685 47 H 6.583886 7.818503 3.478094 10.542585 7.646820 48 H 6.031346 6.808129 4.165806 11.286728 6.877425 11 12 13 14 15 11 C 0.000000 12 C 2.520927 0.000000 13 C 3.304505 1.554907 0.000000 14 C 4.747972 2.550053 1.563625 0.000000 15 C 5.799748 3.915491 2.550969 1.532847 0.000000 16 C 5.398720 2.952740 2.506776 1.501489 2.481854 17 C 7.141589 4.730458 4.785793 3.914219 4.695522 18 C 6.566734 4.325520 4.233939 3.664350 4.352312 19 C 10.168096 8.881889 8.869409 8.898387 9.239751 20 C 7.240332 5.290625 5.234933 4.919600 5.472082 21 C 8.214144 6.311629 6.468834 6.131888 6.771922 22 C 9.070734 7.388724 7.531664 7.326855 7.879906 23 C 9.061955 7.593124 7.570556 7.521997 7.913443 24 C 8.184581 6.767023 6.547780 6.575116 6.839278 25 C 7.230864 5.576213 5.297593 5.214796 5.531601 26 C 3.193886 2.500456 1.520116 2.535436 3.005738 27 C 3.505200 3.549005 2.527361 3.634971 3.696362 28 C 4.156258 4.682098 3.803581 4.789688 4.712242 29 C 4.521246 5.038491 4.344063 5.138025 5.153399 30 C 4.278178 4.361751 3.843317 4.427359 4.680954 31 C 3.628914 3.091629 2.556941 3.118303 3.634092 32 H 3.125424 4.440459 5.149225 6.560711 7.512420 33 H 1.080963 2.858896 3.495442 4.821561 5.815215 34 H 4.214336 2.624513 1.921550 2.517789 3.106540 35 H 4.912338 2.756879 2.171565 1.093884 2.160378 36 H 8.065625 5.686035 5.845251 4.953060 5.700529 37 H 8.463669 6.450794 6.754108 6.297744 7.059300 38 H 9.904825 8.243368 8.491600 8.262078 8.867536 39 H 8.432018 7.239350 6.898417 7.053096 7.174370 40 H 6.692599 5.108516 4.589621 4.584194 4.740989 41 H 3.752493 3.784675 2.716769 3.877908 3.845851 42 H 5.346579 6.082806 5.428270 6.192984 6.127202 43 H 4.971447 5.045133 4.692805 5.099409 5.394162 44 H 2.759319 1.091472 2.191806 2.837924 4.246138 45 H 3.315810 1.091661 2.183791 2.738413 4.175329 46 H 5.931413 4.199324 2.760643 2.162451 1.092021 47 H 6.775707 4.719232 3.508389 2.175932 1.093366 48 H 5.771082 4.235976 2.811631 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227172 1.371371 0.000000 19 C 7.729220 6.613690 5.696833 0.000000 20 C 3.589507 2.535922 1.466913 4.230061 0.000000 21 C 4.716838 3.035186 2.501108 3.718733 1.401991 22 C 5.971351 4.412309 3.772099 2.452293 2.423572 23 C 6.315940 5.208457 4.266770 1.430084 2.799981 24 C 5.529575 4.940517 3.758802 2.454027 2.423172 25 C 4.145797 3.758326 2.480802 3.721035 1.401735 26 C 3.851060 6.218786 5.724700 10.231712 6.719553 27 C 4.874147 7.224934 6.535437 10.465380 7.335696 28 C 6.135546 8.525110 7.894901 11.801505 8.721247 29 C 6.577770 8.975227 8.533340 12.848344 9.512099 30 C 5.862272 8.192172 7.935027 12.667366 9.052103 31 C 4.509427 6.819351 6.573066 11.425799 7.716601 32 H 6.665873 7.782060 6.864666 8.550620 6.897941 33 H 5.689777 7.585131 7.137674 11.103347 7.959927 34 H 2.467153 4.186721 3.162292 7.043098 3.747509 35 H 2.120442 4.265970 4.329846 9.786932 5.693141 36 H 3.493604 1.080797 2.212839 6.609922 2.938623 37 H 4.823103 2.750171 2.726422 4.587034 2.160782 38 H 6.864266 5.083161 4.650566 2.668671 3.409651 39 H 6.173609 5.880673 4.631054 2.672180 3.408916 40 H 3.759024 4.020645 2.676390 4.598844 2.149726 41 H 4.895932 7.126887 6.261131 9.699882 6.873226 42 H 7.646579 10.047234 9.614121 13.865780 10.585780 43 H 6.504002 8.748089 8.633400 13.560299 9.826059 44 H 3.391669 5.112465 4.976469 9.815025 6.079773 45 H 2.538703 3.853175 3.471817 8.057117 4.408192 46 H 2.756641 4.808629 4.181856 8.534963 5.065016 47 H 2.706455 4.536242 4.425378 9.435349 5.600387 48 H 3.435119 5.728712 5.403586 10.204557 6.512122 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788964 2.426256 1.401216 0.000000 25 C 2.415493 2.790306 2.412757 1.386606 0.000000 26 C 7.977742 9.013795 8.973987 7.876640 6.673347 27 C 8.649408 9.548738 9.308946 8.101308 7.027920 28 C 10.035814 10.934094 10.670801 9.443598 8.396088 29 C 10.790315 11.789649 11.654237 10.481767 9.351257 30 C 10.267198 11.368836 11.396602 10.316556 9.094478 31 C 8.909095 10.036507 10.125026 9.094791 7.838758 32 H 7.637233 8.050200 7.774126 7.037649 6.570105 33 H 8.969182 9.909013 9.949100 9.046308 8.012515 34 H 5.062136 5.946281 5.793344 4.685980 3.506268 35 H 6.794994 8.062298 8.387262 7.527010 6.153213 36 H 2.940850 4.260741 5.276848 5.282697 4.283737 37 H 1.085929 2.137003 3.392372 3.874569 3.402976 38 H 2.151540 1.085307 2.155650 3.407178 3.875540 39 H 3.874258 3.407504 2.155067 1.085328 2.151500 40 H 3.395986 3.875031 3.398650 2.147602 1.084770 41 H 8.203469 8.986676 8.614942 7.356393 6.386327 42 H 11.869516 12.856725 12.692655 11.500943 10.393451 43 H 10.994652 12.149129 12.260672 11.226587 9.971183 44 H 7.023199 8.176502 8.499269 7.738055 6.511348 45 H 5.323916 6.427855 6.746738 6.049119 4.863902 46 H 6.429771 7.408209 7.271822 6.102358 4.875157 47 H 6.816340 7.963483 8.094875 7.108456 5.797734 48 H 7.826361 8.919509 8.902284 7.776706 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430119 1.388412 0.000000 30 C 2.443731 2.789179 2.387845 1.391754 0.000000 31 C 1.396327 2.383402 2.729631 2.396939 1.386204 32 H 5.571836 5.487167 6.306183 7.116304 7.182430 33 H 2.989773 3.377360 3.751527 3.807784 3.456977 34 H 3.193779 3.607925 4.995383 5.875819 5.633254 35 H 2.757403 4.045369 5.007744 5.056980 4.096264 36 H 7.272934 8.300261 9.595781 10.015753 9.188116 37 H 8.272648 9.085509 10.457617 11.096858 10.449031 38 H 9.988024 10.565855 11.951561 12.777803 12.312782 39 H 8.109150 8.148820 9.437174 10.568850 10.545615 40 H 5.865012 6.108134 7.455236 8.457930 8.289914 41 H 2.145090 1.082991 2.151098 3.407638 3.872052 42 H 3.909120 3.405643 2.147493 1.084667 2.166721 43 H 3.411417 3.873658 3.386639 2.167075 1.085048 44 H 2.710919 3.937404 4.861353 4.910269 3.989751 45 H 3.451609 4.469110 5.685110 6.099217 5.399125 46 H 3.329086 3.690552 4.798809 5.504715 5.269192 47 H 4.014894 4.757380 5.694858 6.019744 5.451102 48 H 2.667899 3.212596 3.980620 4.301506 3.905580 31 32 33 34 35 31 C 0.000000 32 H 6.463335 0.000000 33 H 3.023129 4.157386 0.000000 34 H 4.431257 4.799123 4.799956 0.000000 35 H 2.815208 7.094616 4.787587 3.516013 0.000000 36 H 7.817530 8.578064 8.520036 5.223920 5.213507 37 H 9.068616 8.101662 9.159238 5.588533 6.807689 38 H 10.966587 8.792695 10.751121 6.967050 8.936002 39 H 9.400878 7.095679 9.311115 4.981574 8.066592 40 H 7.091108 6.243606 7.425267 2.739020 5.604175 41 H 3.370405 5.085743 3.914655 3.164297 4.529157 42 H 3.392302 7.889550 4.569946 6.930136 6.067632 43 H 2.136290 7.998994 4.033374 6.554391 4.565219 44 H 2.766984 5.160437 2.733272 3.624062 2.602098 45 H 4.082599 4.580845 3.813151 2.537070 3.036764 46 H 4.264396 7.233944 6.100508 2.668740 3.062569 47 H 4.444750 8.478893 6.765428 3.927182 2.525938 48 H 3.092317 7.761374 5.618399 3.761702 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330133 0.000000 38 H 4.730950 2.467673 0.000000 39 H 6.296708 4.959803 4.299661 0.000000 40 H 4.747289 4.296781 4.960286 2.483221 0.000000 41 H 8.202110 8.751349 10.024782 7.301872 5.424864 42 H 11.084174 12.181431 13.848988 11.546631 9.480924 43 H 9.694807 11.092319 13.061785 11.508243 9.207572 44 H 6.002025 7.022018 8.978067 8.264021 6.083202 45 H 4.754657 5.406660 7.239408 6.639385 4.575129 46 H 5.824373 6.875280 8.441186 6.322165 3.977045 47 H 5.435239 7.019103 8.906690 7.513758 5.112074 48 H 6.733178 8.117073 9.917761 8.033316 5.644230 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956563 2.528129 0.000000 44 H 4.423483 5.905063 4.471710 0.000000 45 H 4.544820 7.154030 6.047037 1.775754 0.000000 46 H 3.528891 6.471439 6.104486 4.764021 4.385188 47 H 4.924773 6.946328 6.032736 4.946509 4.832015 48 H 3.566270 5.209157 4.607168 4.432591 4.734067 46 47 48 46 H 0.000000 47 H 1.777621 0.000000 48 H 1.772247 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740531 0.0660921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2717757541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2174140580 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000045 0.000003 0.000002 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000086 -0.000015 0.000039 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000000530 -0.000000346 2 9 -0.000000297 -0.000000428 -0.000000362 3 9 0.000001057 0.000000985 0.000000608 4 8 -0.000000228 0.000000639 0.000000253 5 7 -0.000000678 -0.000001251 -0.000000771 6 7 -0.000000733 0.000001098 0.000000598 7 7 -0.000000542 0.000001148 0.000000660 8 7 -0.000000049 0.000000622 -0.000000146 9 7 0.000000209 0.000000575 0.000001196 10 6 -0.000001859 0.000000387 0.000000844 11 6 -0.000000709 0.000000417 0.000002254 12 6 -0.000000068 0.000000823 0.000000760 13 6 0.000000394 -0.000000627 0.000000238 14 6 0.000000244 -0.000000051 -0.000000722 15 6 0.000000496 -0.000000026 -0.000000211 16 6 0.000001139 -0.000001689 -0.000001489 17 6 -0.000000281 -0.000001420 -0.000001275 18 6 -0.000000505 -0.000001319 0.000000284 19 6 -0.000001011 0.000000136 -0.000000591 20 6 -0.000000268 -0.000000115 0.000000022 21 6 -0.000000217 -0.000000746 -0.000000567 22 6 -0.000001047 -0.000000026 -0.000000373 23 6 0.000000069 0.000000211 0.000000727 24 6 -0.000000195 0.000000277 0.000000078 25 6 -0.000000356 0.000000285 0.000000623 26 6 0.000001100 -0.000000137 0.000000906 27 6 0.000000310 0.000000465 0.000000807 28 6 0.000000876 0.000000634 0.000000224 29 6 0.000000680 0.000000284 -0.000000187 30 6 0.000000017 0.000000051 0.000000512 31 6 0.000000589 -0.000000399 -0.000000288 32 1 -0.000000276 0.000001182 0.000001442 33 1 -0.000001316 0.000000562 -0.000000459 34 1 -0.000000437 0.000000979 -0.000001149 35 1 0.000000600 -0.000000811 -0.000000815 36 1 -0.000000184 -0.000001303 -0.000000768 37 1 -0.000000978 -0.000000502 -0.000000352 38 1 -0.000000706 -0.000000370 0.000000407 39 1 0.000000889 0.000000441 0.000000262 40 1 0.000000438 0.000000303 -0.000000742 41 1 0.000000950 0.000000696 0.000000583 42 1 0.000001058 0.000000763 -0.000000041 43 1 0.000000051 0.000000125 -0.000000529 44 1 -0.000000863 -0.000000418 -0.000000571 45 1 -0.000000692 -0.000000736 0.000000065 46 1 0.000001511 -0.000000176 -0.000000134 47 1 0.000000966 -0.000000776 -0.000000860 48 1 0.000001060 -0.000000235 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002254 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001783 RMS 0.000000302 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 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= -8.88D-10 DEPred=-1.06D-09 R= 8.35D-01 Trust test= 8.35D-01 RLast= 4.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00243 0.00325 0.00366 0.00374 0.00446 Eigenvalues --- 0.00750 0.00892 0.01053 0.01493 0.01627 Eigenvalues --- 0.01847 0.01895 0.01981 0.02027 0.02107 Eigenvalues --- 0.02118 0.02146 0.02160 0.02176 0.02181 Eigenvalues --- 0.02194 0.02208 0.02233 0.02261 0.02286 Eigenvalues --- 0.02307 0.02341 0.02378 0.02415 0.02538 Eigenvalues --- 0.02548 0.03272 0.03400 0.04592 0.04728 Eigenvalues --- 0.05004 0.05288 0.05341 0.05488 0.05540 Eigenvalues --- 0.05659 0.05730 0.05861 0.07135 0.07386 Eigenvalues --- 0.08021 0.08285 0.08816 0.09144 0.12149 Eigenvalues --- 0.13938 0.14687 0.15043 0.15210 0.15497 Eigenvalues --- 0.15783 0.15818 0.15946 0.15981 0.16001 Eigenvalues --- 0.16027 0.16046 0.16088 0.16741 0.18780 Eigenvalues --- 0.19350 0.19694 0.20246 0.21232 0.21913 Eigenvalues --- 0.22061 0.22414 0.22560 0.22962 0.23086 Eigenvalues --- 0.23758 0.23785 0.24253 0.24478 0.24978 Eigenvalues --- 0.25153 0.25702 0.25880 0.26892 0.27248 Eigenvalues --- 0.28836 0.29305 0.29754 0.30995 0.31263 Eigenvalues --- 0.33043 0.34166 0.35950 0.36273 0.37330 Eigenvalues --- 0.39645 0.39966 0.41189 0.42397 0.42902 Eigenvalues --- 0.43758 0.44197 0.45174 0.46179 0.46273 Eigenvalues --- 0.46438 0.46831 0.47098 0.47227 0.47795 Eigenvalues --- 0.48097 0.48505 0.48942 0.49577 0.49803 Eigenvalues --- 0.50182 0.51039 0.51684 0.51928 0.52174 Eigenvalues --- 0.53342 0.54215 0.54524 0.56401 0.58479 Eigenvalues --- 0.59740 0.60884 0.61011 0.62351 0.62971 Eigenvalues --- 0.64393 0.64840 0.65919 0.67343 0.71221 Eigenvalues --- 0.72781 0.77554 1.36334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-8.64016097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67708 0.32292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 -0.00000 0.00000 -0.00000 3.24382 R3 2.56616 0.00000 -0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 -0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00001 -0.00000 2.64697 R6 1.84224 -0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 -0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 -0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 -0.00000 0.00000 2.06294 R21 2.95482 -0.00000 -0.00000 0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 -0.00000 0.00000 2.06578 R29 2.59151 -0.00000 -0.00000 0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 -0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R47 2.62372 0.00000 -0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 -0.00000 0.00000 1.56260 A2 1.86043 -0.00000 -0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00001 0.00001 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 -0.00000 0.00000 -0.00000 1.78328 A8 1.96359 0.00000 -0.00000 0.00000 0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 0.00000 2.01515 A10 2.11981 0.00000 -0.00000 0.00001 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 0.00000 -0.00000 2.14363 A14 2.21138 -0.00000 0.00000 -0.00000 0.00000 2.21139 A15 1.94111 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 -0.00000 0.00000 -0.00000 1.91278 A17 1.85837 0.00000 0.00000 0.00001 0.00001 1.85838 A18 1.93056 -0.00000 0.00000 -0.00001 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00001 -0.00000 1.91935 A20 1.89994 0.00000 -0.00000 0.00001 0.00000 1.89994 A21 1.92148 0.00000 0.00000 -0.00000 0.00000 1.92148 A22 1.92890 0.00000 -0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 -0.00000 0.00000 -0.00000 1.93037 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 -0.00000 -0.00000 0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 -0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 -0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 -0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 -0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 -0.00000 -0.00000 -0.00000 2.14705 A41 2.15504 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00001 2.11199 A44 2.24384 -0.00000 -0.00000 -0.00000 -0.00001 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 0.00000 1.99046 A46 2.08318 -0.00000 -0.00000 0.00000 -0.00000 2.08318 A47 2.20946 0.00000 -0.00000 0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 0.00000 2.11744 A49 2.08920 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10480 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 -0.00000 0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 -0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 -0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 -0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 -0.00000 0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.14469 -0.00000 -0.00000 -0.00000 -0.00000 3.14468 A85 3.14222 0.00000 0.00000 0.00001 0.00001 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00001 -0.00001 -0.00078 D2 -3.14071 -0.00000 -0.00001 0.00001 -0.00000 -3.14071 D3 0.00839 0.00000 -0.00000 0.00001 0.00001 0.00840 D4 -3.10463 0.00000 0.00000 -0.00000 0.00000 -3.10463 D5 1.18929 0.00000 -0.00000 0.00001 0.00001 1.18929 D6 -0.92880 0.00000 -0.00001 0.00001 0.00000 -0.92880 D7 -3.03232 0.00000 -0.00000 0.00001 0.00000 -3.03232 D8 0.01234 -0.00000 -0.00001 0.00001 -0.00001 0.01233 D9 3.04804 0.00000 0.00001 0.00002 0.00002 3.04807 D10 -0.01517 0.00000 0.00002 -0.00001 0.00001 -0.01516 D11 3.12939 0.00000 -0.00001 0.00001 -0.00000 3.12939 D12 -3.03819 -0.00000 -0.00001 -0.00002 -0.00003 -3.03822 D13 0.10637 -0.00000 -0.00003 -0.00001 -0.00004 0.10633 D14 -1.58724 -0.00000 0.00001 -0.00002 -0.00000 -1.58724 D15 2.55583 0.00000 0.00001 -0.00001 0.00001 2.55583 D16 0.50357 -0.00000 0.00002 -0.00002 -0.00000 0.50356 D17 1.42497 0.00000 0.00004 -0.00000 0.00004 1.42501 D18 -0.71515 0.00000 0.00004 0.00001 0.00005 -0.71510 D19 -2.76741 -0.00000 0.00004 -0.00000 0.00004 -2.76737 D20 -0.00606 0.00000 0.00001 -0.00000 0.00001 -0.00606 D21 3.12777 0.00000 0.00001 -0.00000 0.00001 3.12778 D22 -0.00260 0.00000 0.00000 -0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 -0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 -0.00001 0.00001 -0.00001 0.01047 D25 -3.13423 0.00000 0.00001 -0.00001 0.00001 -3.13423 D26 -0.00715 0.00000 -0.00000 0.00001 0.00001 -0.00714 D27 3.13277 0.00000 0.00001 -0.00001 0.00000 3.13277 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D30 0.88127 0.00000 0.00002 0.00002 0.00004 0.88130 D31 3.00772 0.00000 0.00002 0.00002 0.00004 3.00776 D32 -1.16148 0.00000 0.00001 0.00002 0.00004 -1.16145 D33 3.01110 -0.00000 0.00001 0.00002 0.00003 3.01113 D34 -1.14563 -0.00000 0.00001 0.00002 0.00003 -1.14560 D35 0.96835 0.00000 0.00001 0.00002 0.00003 0.96838 D36 -1.17293 -0.00000 0.00001 0.00002 0.00003 -1.17290 D37 0.95353 -0.00000 0.00001 0.00002 0.00003 0.95356 D38 3.06750 0.00000 0.00001 0.00002 0.00003 3.06754 D39 -1.02054 0.00000 0.00001 -0.00000 0.00001 -1.02053 D40 1.09888 0.00000 0.00000 -0.00000 0.00000 1.09888 D41 -3.11901 0.00000 0.00001 -0.00000 0.00001 -3.11900 D42 3.14063 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04216 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04567 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 -0.00001 0.00001 -0.00000 -0.04909 D49 3.13922 -0.00000 -0.00001 0.00000 -0.00000 3.13922 D50 2.02709 -0.00000 -0.00000 -0.00000 -0.00000 2.02708 D51 -1.06779 -0.00000 -0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15167 0.00000 -0.00000 -0.00000 -0.00000 -2.15168 D53 1.03664 -0.00000 -0.00000 -0.00000 -0.00000 1.03663 D54 0.99810 -0.00000 -0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00001 -0.00000 3.09734 D56 -1.08689 0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 -0.00000 -0.00000 -0.00000 -1.12103 D58 0.97822 -0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08378 -0.00000 -0.00000 -0.00000 -0.00000 3.08377 D61 -1.10016 -0.00000 -0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 -0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 -0.00000 0.00002 -0.00002 0.00000 2.33916 D64 -0.80061 0.00000 0.00000 0.00001 0.00001 -0.80060 D65 -1.81223 -0.00000 0.00002 -0.00002 0.00000 -1.81223 D66 1.33119 0.00000 0.00000 0.00001 0.00001 1.33120 D67 0.27659 -0.00000 0.00002 -0.00002 0.00000 0.27659 D68 -2.86318 0.00000 -0.00000 0.00001 0.00001 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00001 -0.00001 -0.01428 D70 3.14129 -0.00000 0.00001 -0.00001 -0.00001 3.14128 D71 3.09600 0.00000 -0.00001 0.00001 0.00000 3.09600 D72 -0.03162 -0.00000 -0.00000 -0.00000 -0.00000 -0.03162 D73 2.84883 -0.00000 -0.00005 -0.00001 -0.00006 2.84877 D74 -0.29222 -0.00000 -0.00005 -0.00001 -0.00006 -0.29228 D75 -0.30741 -0.00000 -0.00005 -0.00000 -0.00006 -0.30746 D76 2.83473 -0.00000 -0.00005 -0.00000 -0.00005 2.83467 D77 3.12862 0.00000 -0.00001 0.00000 -0.00000 3.12862 D78 -0.03685 -0.00000 -0.00001 -0.00000 -0.00001 -0.03686 D79 -0.01351 -0.00000 -0.00001 0.00000 -0.00000 -0.01351 D80 3.10420 -0.00000 -0.00001 -0.00000 -0.00001 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 -0.00000 0.00001 -0.00000 0.00000 0.00313 D83 0.01011 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 0.00001 -0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00001 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00001 -0.00000 3.13735 D87 -3.11092 0.00000 0.00001 -0.00000 0.00001 -3.11091 D88 0.01945 0.00000 0.00001 -0.00000 0.00000 0.01945 D89 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01071 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12743 0.00000 0.00000 0.00000 0.00001 -3.12742 D93 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 -0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00001 -0.00000 0.02883 D103 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00001 -0.03498 D106 3.09508 0.00000 0.00000 -0.00000 0.00000 3.09508 D107 -3.13114 -0.00000 0.00001 -0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 -0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 -0.00000 0.00001 0.00000 0.01478 D112 -3.12441 0.00000 -0.00000 0.00001 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00001 -0.00001 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00001 -0.00001 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 -0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 -0.00001 0.00000 -0.00000 3.13170 D122 0.00144 0.00000 -0.00000 0.00001 0.00000 0.00144 D123 -0.00981 0.00000 -0.00000 0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 -0.00000 0.00001 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.225652D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959866 6.679550 2 9 0 -2.064867 10.775464 2.823052 3 9 0 2.419952 9.554919 0.018263 4 8 0 1.044854 8.400301 4.454237 5 7 0 1.092560 11.115114 5.123307 6 7 0 2.056456 10.808948 6.015570 7 7 0 2.800393 12.353833 4.535356 8 7 0 -0.522653 7.364121 6.467370 9 7 0 3.819500 4.317036 11.938807 10 6 0 3.054236 11.580019 5.621928 11 6 0 1.557300 12.026499 4.245362 12 6 0 -0.153848 10.397630 5.125033 13 6 0 -0.095300 9.165687 4.178130 14 6 0 -1.388808 8.304638 4.352356 15 6 0 -1.360944 7.081315 3.429142 16 6 0 -1.512523 7.859438 5.780977 17 6 0 -2.201510 7.289061 8.044136 18 6 0 -0.883915 7.042020 7.755053 19 6 0 3.024893 4.784672 11.230608 20 6 0 0.118504 6.472685 8.662162 21 6 0 -0.083089 6.450257 10.049401 22 6 0 0.864726 5.895779 10.894656 23 6 0 2.044317 5.357271 10.361274 24 6 0 2.261032 5.385448 8.977203 25 6 0 1.304638 5.938962 8.139583 26 6 0 0.032413 9.655123 2.744642 27 6 0 1.175280 9.360379 2.002063 28 6 0 1.310887 9.852730 0.711457 29 6 0 0.338011 10.644860 0.116706 30 6 0 -0.807302 10.946599 0.847592 31 6 0 -0.939699 10.451103 2.135426 32 1 0 4.000598 11.588785 6.144566 33 1 0 0.960606 12.413025 3.431091 34 1 0 0.909677 8.007571 5.336199 35 1 0 -2.252717 8.928878 4.106255 36 1 0 -2.738885 7.090518 8.960613 37 1 0 -0.979766 6.890262 10.475558 38 1 0 0.707547 5.883443 11.968451 39 1 0 3.177432 4.971001 8.569301 40 1 0 1.464454 5.958258 7.066822 41 1 0 1.957819 8.757774 2.446327 42 1 0 0.481257 11.014234 -0.893021 43 1 0 -1.600144 11.560976 0.433740 44 1 0 -0.963098 11.069055 4.832435 45 1 0 -0.321220 10.070217 6.152901 46 1 0 -0.468327 6.485588 3.631272 47 1 0 -2.245123 6.457314 3.585023 48 1 0 -1.336911 7.394331 2.382027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865286 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635851 4.239402 4.785593 0.000000 5 N 5.395425 3.921209 5.500696 2.796451 0.000000 6 N 5.840053 5.213310 6.137786 3.043465 1.348691 7 N 7.584624 5.393885 5.327549 4.326536 2.190161 8 N 2.554907 5.224628 7.419535 2.753807 4.299462 9 N 9.349281 12.626720 13.095553 8.966075 10.005054 10 C 7.131220 5.889502 5.992029 3.938493 2.076760 11 C 6.573738 4.087561 4.972046 3.668179 1.348107 12 C 4.055704 3.015605 5.780460 2.424083 1.438165 13 C 4.017099 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903746 2.437671 3.827574 15 C 3.743946 3.809145 5.661095 2.928892 5.016115 16 C 1.739058 4.190180 7.179687 2.931374 4.221187 17 C 1.716554 6.279601 9.534499 4.965995 5.832737 18 C 2.543372 6.297451 8.779984 4.057150 5.236663 19 C 8.189621 11.510093 12.199914 7.931742 9.005973 20 C 3.981884 7.574709 9.461174 4.720218 5.918144 21 C 4.704449 8.651877 10.794808 6.031649 6.885452 22 C 6.078540 9.876468 11.580327 6.912603 7.784719 23 C 6.764179 10.152192 11.168672 6.719527 7.841869 24 C 6.290059 9.254148 9.882933 5.570068 7.003351 25 C 4.972818 7.937935 8.959627 4.439308 5.994619 26 C 5.247965 2.379054 3.625400 2.349964 2.985554 27 C 6.423164 3.629744 2.350004 2.636648 3.581634 28 C 7.600530 4.087296 1.341356 4.023521 4.594094 29 C 7.836418 3.621490 2.352051 4.934759 5.084932 30 C 6.908814 2.348020 3.611057 4.787693 4.681838 31 C 5.576034 1.357955 4.070969 3.677108 3.674019 32 H 7.901671 6.963032 6.645799 4.664768 3.118337 33 H 6.786318 3.493538 4.684641 4.141965 2.136721 34 H 4.132462 4.777557 5.740702 0.974867 3.120191 35 H 2.848922 2.256496 6.239988 3.357746 4.123699 36 H 2.454828 7.190464 10.613788 6.028237 6.752945 37 H 4.430262 8.650612 11.314305 6.529595 7.126746 38 H 6.783472 10.735757 12.618204 7.931694 8.624072 39 H 7.116257 9.705301 9.731718 5.765565 7.346543 40 H 4.906160 7.326061 7.970642 3.600728 5.523471 41 H 6.566393 4.516082 2.597018 2.234500 3.670415 42 H 8.875731 4.510981 2.592022 5.978582 6.048145 43 H 7.343861 2.557696 4.511990 5.757627 5.426000 44 H 4.149692 2.310348 6.075681 3.361124 2.076646 45 H 3.449114 3.824339 6.738943 2.745950 2.037314 46 H 4.226703 4.648138 5.551287 2.575484 5.108331 47 H 3.521458 4.388566 6.639267 3.918505 5.933089 48 H 4.641975 3.486614 4.936552 3.313432 5.221223 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326981 6.298614 0.000000 9 N 8.963146 10.974505 7.620737 0.000000 10 C 1.321010 1.357890 5.593094 9.656061 0.000000 11 C 2.205725 1.317773 5.567880 11.123959 2.082089 12 C 2.418198 3.591934 3.337673 9.959349 3.454960 13 C 3.272086 4.321681 2.944297 9.953048 4.222929 14 C 4.572493 5.829140 2.471453 10.029041 5.663971 15 C 5.680095 6.807340 3.164417 10.338889 6.673864 16 C 4.635974 6.352355 1.302427 8.882452 5.892649 17 C 5.885147 7.936151 2.304427 7.762342 7.204323 18 C 5.085404 7.221907 1.375641 6.859405 6.375946 19 C 8.026605 10.107868 6.475112 1.162596 8.811066 20 C 5.437213 7.668831 2.454150 5.392643 6.629208 21 C 6.312498 8.577376 3.722810 4.832255 7.467247 22 C 7.026018 9.267900 4.866386 3.509041 8.056438 23 C 6.971806 9.135910 5.077329 2.592677 7.886947 24 C 6.182837 8.281263 4.238315 3.513036 7.089412 25 C 5.365951 7.508549 2.857685 4.836246 6.420374 26 C 4.015848 4.260446 4.406302 11.285826 4.595151 27 C 4.356956 4.244918 5.177546 11.452776 4.643350 28 C 5.440941 4.805865 6.533420 12.766770 5.489583 29 C 6.146266 5.339324 7.199648 13.853671 6.209660 30 C 5.909997 5.347465 6.670613 13.724921 6.173086 31 C 4.915335 4.834080 5.335646 12.505320 5.420485 32 H 2.098684 2.148337 6.197724 9.299696 1.081124 33 H 3.233185 2.146561 6.075400 12.087164 3.142762 34 H 3.102315 4.806885 1.935238 8.104416 4.176501 35 H 5.074359 6.119507 3.319103 10.931137 6.122872 36 H 6.745020 8.830005 3.347059 7.718436 8.053737 37 H 6.668301 8.912138 4.061904 5.638754 7.862869 38 H 7.843274 10.074565 5.828181 3.484072 8.845127 39 H 6.469912 8.421466 4.882189 3.491918 7.237493 40 H 4.998480 7.006885 2.506868 5.654740 6.018250 41 H 4.117832 4.243302 4.925829 10.643927 4.387669 42 H 7.088866 6.053114 8.276866 14.854363 7.027439 43 H 6.715139 6.067668 7.428275 14.636043 6.970001 44 H 3.253487 3.987829 4.073518 10.907041 4.125937 45 H 2.493577 4.192353 2.731744 9.149938 3.735658 46 H 5.545345 6.777772 2.969549 9.597042 6.505720 47 H 6.583910 7.818523 3.478092 10.542587 7.646849 48 H 6.031350 6.808139 4.165807 11.286733 6.877435 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550969 1.532847 0.000000 16 C 5.398734 2.952741 2.506776 1.501489 2.481850 17 C 7.141614 4.730463 4.785796 3.914220 4.695516 18 C 6.566772 4.325520 4.233940 3.664351 4.352310 19 C 10.168163 8.881877 8.869405 8.898386 9.239751 20 C 7.240380 5.290619 5.234932 4.919600 5.472083 21 C 8.214148 6.311589 6.468812 6.131880 6.771925 22 C 9.070750 7.388688 7.531644 7.326848 7.879911 23 C 9.062018 7.593113 7.570552 7.521995 7.913443 24 C 8.184688 6.767040 6.547794 6.575121 6.839273 25 C 7.230968 5.576236 5.297611 5.214802 5.531595 26 C 3.193879 2.500455 1.520115 2.535434 3.005740 27 C 3.505214 3.549001 2.527360 3.634970 3.696365 28 C 4.156257 4.682095 3.803579 4.789685 4.712243 29 C 4.521216 5.038491 4.344063 5.138022 5.153400 30 C 4.278127 4.361751 3.843316 4.427356 4.680955 31 C 3.628871 3.091629 2.556940 3.118299 3.634091 32 H 3.125424 4.440464 5.149239 6.560741 7.512452 33 H 1.080965 2.858892 3.495456 4.821547 5.815215 34 H 4.214394 2.624511 1.921544 2.517782 3.106531 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065650 5.686043 5.845255 4.953062 5.700524 37 H 8.463626 6.450728 6.754068 6.297728 7.059304 38 H 9.904813 8.243316 8.491571 8.262069 8.867544 39 H 8.432160 7.239386 6.898445 7.053106 7.174365 40 H 6.692743 5.108569 4.589660 4.584204 4.740975 41 H 3.752533 3.784670 2.716769 3.877910 3.845859 42 H 5.346543 6.082806 5.428270 6.192982 6.127205 43 H 4.971381 5.045134 4.692806 5.099407 5.394165 44 H 2.759305 1.091473 2.191803 2.837905 4.246125 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931439 4.199320 2.760640 2.162450 1.092022 47 H 6.775713 4.719233 3.508390 2.175933 1.093366 48 H 5.771087 4.235979 2.811634 2.171071 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035191 2.501107 3.718733 1.401990 22 C 5.971346 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940510 3.758799 2.454027 2.423172 25 C 4.145798 3.758317 2.480799 3.721035 1.401735 26 C 3.851058 6.218786 5.724700 10.231708 6.719551 27 C 4.874146 7.224936 6.535439 10.465381 7.335698 28 C 6.135544 8.525111 7.894903 11.801507 8.721249 29 C 6.577768 8.975227 8.533341 12.848345 9.512100 30 C 5.862269 8.192170 7.935025 12.667363 9.052101 31 C 4.509423 6.819349 6.573064 11.425794 7.716598 32 H 6.665938 7.782167 6.864780 8.550776 6.898073 33 H 5.689771 7.585128 7.137689 11.103401 7.959955 34 H 2.467150 4.186725 3.162296 7.043102 3.747514 35 H 2.120444 4.265973 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938616 37 H 4.823092 2.750184 2.726420 4.587036 2.160781 38 H 6.864262 5.083170 4.650567 2.668670 3.409652 39 H 6.173613 5.880664 4.631053 2.672180 3.408917 40 H 3.759026 4.020631 2.676385 4.598847 2.149727 41 H 4.895935 7.126892 6.261137 9.699886 6.873231 42 H 7.646577 10.047234 9.614123 13.865782 10.585781 43 H 6.504000 8.748087 8.633399 13.560296 9.826056 44 H 3.391643 5.112440 4.976443 9.814997 6.079745 45 H 2.538715 3.853192 3.471814 8.057082 4.408173 46 H 2.756636 4.808623 4.181854 8.534964 5.065016 47 H 2.706450 4.536231 4.425372 9.435347 5.600384 48 H 3.435117 5.728707 5.403585 10.204559 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790307 2.412758 1.386606 0.000000 26 C 7.977720 9.013775 8.973983 7.876655 6.673365 27 C 8.649390 9.548722 9.308947 8.101328 7.027942 28 C 10.035796 10.934078 10.670803 9.443619 8.396111 29 C 10.790294 11.789631 11.654238 10.481786 9.351278 30 C 10.267174 11.368815 11.396599 10.316572 9.094496 31 C 8.909071 10.036485 10.125021 9.094804 7.838773 32 H 7.637323 8.050302 7.774279 7.037848 6.570296 33 H 8.969166 9.909011 9.949147 9.046398 8.012599 34 H 5.062123 5.946271 5.793348 4.686001 3.506295 35 H 6.794986 8.062290 8.387260 7.527015 6.153219 36 H 2.940858 4.260744 5.276838 5.282680 4.283719 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875542 39 H 3.874260 3.407506 2.155069 1.085329 2.151503 40 H 3.395988 3.875034 3.398653 2.147604 1.084772 41 H 8.203455 8.986664 8.614945 7.356417 6.386353 42 H 11.869497 12.856708 12.692657 11.500963 10.393472 43 H 10.994628 12.149107 12.260668 11.226602 9.971199 44 H 7.023137 8.176445 8.499241 7.738056 6.511353 45 H 5.323864 6.427802 6.746705 6.049114 4.863907 46 H 6.429778 7.408215 7.271823 6.102352 4.875149 47 H 6.816350 7.963492 8.094873 7.108441 5.797715 48 H 7.826363 8.919513 8.902286 7.776706 6.499640 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430121 1.388412 0.000000 30 C 2.443733 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386205 32 H 5.571806 5.487126 6.306117 7.116224 7.182357 33 H 2.989779 3.377403 3.751561 3.807778 3.456931 34 H 3.193773 3.607920 4.995379 5.875815 5.633249 35 H 2.757398 4.045365 5.007737 5.056972 4.096255 36 H 7.272936 8.300263 9.595783 10.015754 9.188116 37 H 8.272607 9.085472 10.457580 11.096817 10.448988 38 H 9.987994 10.565829 11.951534 12.777774 12.312750 39 H 8.109180 8.148856 9.437212 10.568886 10.545647 40 H 5.865049 6.108177 7.455277 8.457969 8.289949 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411420 3.873660 3.386640 2.167076 1.085049 44 H 2.710928 3.937415 4.861370 4.910288 3.989767 45 H 3.451607 4.469098 5.685102 6.099217 5.399132 46 H 3.329085 3.690553 4.798809 5.504716 5.269193 47 H 4.014897 4.757384 5.694861 6.019747 5.451104 48 H 2.667905 3.212602 3.980624 4.301509 3.905583 31 32 33 34 35 31 C 0.000000 32 H 6.463285 0.000000 33 H 3.023085 4.157388 0.000000 34 H 4.431251 4.799202 4.800005 0.000000 35 H 2.815200 7.094629 4.787543 3.516006 0.000000 36 H 7.817530 8.578179 8.520031 5.223923 5.213513 37 H 9.068571 8.101705 9.159174 5.588505 6.807670 38 H 10.966554 8.792766 10.751093 6.967033 8.935992 39 H 9.400906 7.095914 9.311243 4.981608 8.066603 40 H 7.091141 6.243830 7.425391 2.739073 5.604186 41 H 3.370405 5.085719 3.914722 3.164295 4.529155 42 H 3.392303 7.889455 4.569938 6.930132 6.067625 43 H 2.136292 7.998914 4.033303 6.554387 4.565212 44 H 2.766996 5.160435 2.733250 3.624052 2.602078 45 H 4.082608 4.580855 3.813145 2.537049 3.036790 46 H 4.264394 7.233986 6.100527 2.668727 3.062568 47 H 4.444752 8.478932 6.765419 3.927172 2.525940 48 H 3.092320 7.761388 5.618398 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330164 0.000000 38 H 4.730963 2.467679 0.000000 39 H 6.296689 4.959806 4.299663 0.000000 40 H 4.747264 4.296781 4.960289 2.483226 0.000000 41 H 8.202115 8.751317 10.024759 7.301912 5.424912 42 H 11.084176 12.181392 13.848959 11.546668 9.480963 43 H 9.694807 11.092274 13.061752 11.508273 9.207605 44 H 6.002002 7.021925 8.977993 8.264044 6.083235 45 H 4.754677 5.406585 7.239341 6.639395 4.575161 46 H 5.824367 6.875288 8.441197 6.322157 3.977025 47 H 5.435229 7.019120 8.906708 7.513737 5.112039 48 H 6.733173 8.117073 9.917767 8.033316 5.644223 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423493 5.905083 4.471725 0.000000 45 H 4.544801 7.154030 6.047050 1.775758 0.000000 46 H 3.528897 6.471442 6.104488 4.764007 4.385182 47 H 4.924781 6.946333 6.032740 4.946492 4.832026 48 H 3.566280 5.209162 4.607173 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343065 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705541740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161924756 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000038 0.000004 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000355 -0.000001145 -0.000000861 2 9 -0.000000139 -0.000000578 -0.000000436 3 9 0.000001076 0.000001064 0.000000603 4 8 0.000000362 0.000000528 -0.000000186 5 7 -0.000001017 0.000000239 0.000000495 6 7 -0.000000905 0.000000510 0.000000389 7 7 -0.000000734 0.000000757 0.000001239 8 7 0.000000229 -0.000000336 -0.000000282 9 7 -0.000000592 0.000000658 0.000000340 10 6 -0.000000767 0.000001026 0.000000798 11 6 -0.000000824 0.000000237 0.000000568 12 6 -0.000000323 -0.000000153 0.000000104 13 6 0.000000183 0.000000020 0.000000007 14 6 0.000000217 -0.000000608 -0.000000523 15 6 0.000001072 -0.000000419 -0.000000594 16 6 0.000000181 -0.000000505 -0.000000386 17 6 -0.000000343 -0.000000861 -0.000000660 18 6 -0.000000062 -0.000000560 -0.000000565 19 6 -0.000000230 0.000000406 0.000000410 20 6 -0.000000168 -0.000000394 -0.000000296 21 6 -0.000000531 -0.000000439 -0.000000158 22 6 -0.000000331 -0.000000424 -0.000000108 23 6 -0.000000263 0.000000107 0.000000159 24 6 0.000000090 0.000000371 0.000000459 25 6 0.000000292 -0.000000048 0.000000002 26 6 0.000000276 0.000000210 0.000000055 27 6 0.000000690 0.000000457 0.000000201 28 6 0.000000715 0.000000777 0.000000294 29 6 0.000000639 0.000000449 0.000000264 30 6 0.000000518 -0.000000084 -0.000000104 31 6 0.000000371 0.000000032 -0.000000331 32 1 -0.000001275 0.000001067 0.000001110 33 1 -0.000000700 0.000000359 0.000000430 34 1 0.000000078 0.000000111 0.000000338 35 1 0.000000207 -0.000000679 -0.000000557 36 1 -0.000000465 -0.000001227 -0.000000902 37 1 -0.000000782 -0.000000836 -0.000000495 38 1 -0.000000853 -0.000000416 -0.000000238 39 1 0.000000193 0.000000691 0.000000465 40 1 0.000000377 0.000000240 0.000000207 41 1 0.000000652 0.000000744 0.000000422 42 1 0.000000823 0.000000504 0.000000346 43 1 0.000000398 -0.000000271 -0.000000197 44 1 -0.000000583 -0.000000389 -0.000000095 45 1 -0.000000688 -0.000000262 -0.000000061 46 1 0.000001011 -0.000000064 -0.000000402 47 1 0.000001159 -0.000000579 -0.000000806 48 1 0.000001125 -0.000000288 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000076 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 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= -1.28D-10 DEPred=-1.23D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 ITU= 1 -1 1 0 1 0 Eigenvalues --- 0.00159 0.00230 0.00253 0.00328 0.00594 Eigenvalues --- 0.00678 0.00825 0.00933 0.01211 0.01561 Eigenvalues --- 0.01794 0.01839 0.01895 0.02004 0.02069 Eigenvalues --- 0.02096 0.02117 0.02151 0.02163 0.02196 Eigenvalues --- 0.02200 0.02206 0.02231 0.02244 0.02269 Eigenvalues --- 0.02301 0.02336 0.02376 0.02403 0.02535 Eigenvalues --- 0.02661 0.03165 0.03337 0.04406 0.04624 Eigenvalues --- 0.05142 0.05167 0.05256 0.05454 0.05482 Eigenvalues --- 0.05562 0.05675 0.05758 0.07071 0.07315 Eigenvalues --- 0.07940 0.08364 0.08555 0.09145 0.12194 Eigenvalues --- 0.13741 0.14481 0.14907 0.15024 0.15362 Eigenvalues --- 0.15613 0.15742 0.15884 0.15954 0.15978 Eigenvalues --- 0.15996 0.16009 0.16056 0.16842 0.17084 Eigenvalues --- 0.18644 0.19094 0.19996 0.20806 0.21640 Eigenvalues --- 0.22013 0.22325 0.22561 0.23064 0.23520 Eigenvalues --- 0.23628 0.23704 0.23959 0.24293 0.24742 Eigenvalues --- 0.24994 0.25250 0.25522 0.26500 0.26661 Eigenvalues --- 0.27746 0.28498 0.28902 0.30010 0.31530 Eigenvalues --- 0.32947 0.33504 0.35309 0.35461 0.37377 Eigenvalues --- 0.38013 0.39644 0.41097 0.43386 0.43802 Eigenvalues --- 0.44087 0.44349 0.44914 0.45473 0.46109 Eigenvalues --- 0.46246 0.46858 0.47012 0.47448 0.47876 Eigenvalues --- 0.48361 0.48521 0.48801 0.49467 0.49774 Eigenvalues --- 0.50529 0.51009 0.51112 0.51909 0.51995 Eigenvalues --- 0.54292 0.54707 0.55919 0.57553 0.57949 Eigenvalues --- 0.59888 0.60915 0.61175 0.62683 0.62976 Eigenvalues --- 0.64512 0.65050 0.65897 0.66786 0.70255 Eigenvalues --- 0.73793 0.77484 1.37690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.55211797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59488857D-03 Quartic linear search produced a step of -0.09770. Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 -0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 0.00000 -0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 -0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 -0.00000 0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 -0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 -0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 -0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 -0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 -0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 0.00000 -0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 -0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 -0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 -0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 -0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 0.00000 2.09504 A53 2.08006 0.00000 -0.00000 0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 -0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14223 -0.00000 -0.00000 0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 -0.00000 -0.00000 -0.00000 -0.00000 0.00839 D4 -3.10463 0.00000 -0.00000 0.00000 0.00000 -3.10463 D5 1.18929 0.00000 -0.00000 0.00000 -0.00000 1.18929 D6 -0.92880 0.00000 -0.00000 0.00000 0.00000 -0.92879 D7 -3.03232 -0.00000 -0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 0.00000 -0.00000 0.00000 0.01233 D9 3.04807 0.00000 -0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 -0.00000 -0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 -0.00000 0.00000 0.10633 D14 -1.58724 0.00000 0.00000 -0.00000 -0.00000 -1.58725 D15 2.55583 0.00000 -0.00000 -0.00000 -0.00000 2.55583 D16 0.50356 -0.00000 0.00000 -0.00000 -0.00000 0.50356 D17 1.42501 -0.00000 -0.00000 -0.00000 -0.00001 1.42500 D18 -0.71510 -0.00000 -0.00000 -0.00000 -0.00001 -0.71511 D19 -2.76737 -0.00000 -0.00000 -0.00000 -0.00001 -2.76738 D20 -0.00606 -0.00000 -0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 0.00000 -0.00000 0.00000 0.00000 -3.13422 D26 -0.00714 0.00000 -0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 -0.00000 0.00000 0.00000 3.13278 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D30 0.88130 -0.00000 -0.00000 0.00000 0.00000 0.88130 D31 3.00776 -0.00000 -0.00000 0.00001 0.00000 3.00776 D32 -1.16145 0.00000 -0.00000 0.00001 0.00000 -1.16144 D33 3.01113 -0.00000 -0.00000 0.00001 0.00000 3.01113 D34 -1.14560 -0.00000 -0.00000 0.00001 0.00000 -1.14559 D35 0.96838 0.00000 -0.00000 0.00001 0.00000 0.96838 D36 -1.17290 -0.00000 -0.00000 0.00001 0.00000 -1.17290 D37 0.95356 -0.00000 -0.00000 0.00001 0.00000 0.95356 D38 3.06754 0.00000 -0.00000 0.00001 0.00000 3.06754 D39 -1.02053 -0.00000 -0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 -0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 -0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 -0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 -0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 -0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 -0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 -0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 -0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00000 0.00000 -0.04909 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 0.00000 0.00000 -1.06779 D52 -2.15168 0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99810 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 0.00000 0.00000 0.97822 D59 3.07717 -0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10016 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 0.00000 -0.00000 0.00000 0.00000 2.33916 D64 -0.80060 0.00000 -0.00000 0.00000 0.00000 -0.80060 D65 -1.81223 0.00000 -0.00000 0.00000 0.00000 -1.81222 D66 1.33120 -0.00000 -0.00000 0.00000 0.00000 1.33120 D67 0.27659 0.00000 -0.00000 0.00001 0.00001 0.27659 D68 -2.86317 -0.00000 -0.00000 0.00000 0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 -0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84877 0.00000 0.00001 -0.00000 0.00000 2.84877 D74 -0.29228 0.00000 0.00001 -0.00000 0.00001 -0.29227 D75 -0.30746 0.00000 0.00001 -0.00000 0.00000 -0.30746 D76 2.83467 0.00000 0.00001 0.00000 0.00001 2.83468 D77 3.12862 -0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 -0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D83 0.01012 -0.00000 -0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 -0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 -0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 -0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 -0.00000 0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 -0.00000 0.00000 0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 0.00000 0.00001 -3.09797 D102 0.02883 -0.00000 0.00000 0.00000 0.00000 0.02884 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 -0.00000 -0.00001 -0.00001 -0.03498 D106 3.09508 0.00000 -0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 -0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 -0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 0.00000 0.00000 -0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13949 D120 0.00201 0.00000 -0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.374970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959862 6.679550 2 9 0 -2.064869 10.775463 2.823054 3 9 0 2.419951 9.554927 0.018262 4 8 0 1.044855 8.400301 4.454232 5 7 0 1.092562 11.115112 5.123302 6 7 0 2.056460 10.808947 6.015564 7 7 0 2.800397 12.353826 4.535345 8 7 0 -0.522651 7.364123 6.467371 9 7 0 3.819496 4.317041 11.938815 10 6 0 3.054241 11.580014 5.621918 11 6 0 1.557303 12.026493 4.245354 12 6 0 -0.153845 10.397627 5.125033 13 6 0 -0.095301 9.165685 4.178129 14 6 0 -1.388808 8.304637 4.352357 15 6 0 -1.360945 7.081314 3.429143 16 6 0 -1.512523 7.859438 5.780979 17 6 0 -2.201509 7.289059 8.044136 18 6 0 -0.883913 7.042019 7.755054 19 6 0 3.024890 4.784677 11.230615 20 6 0 0.118505 6.472684 8.662163 21 6 0 -0.083094 6.450250 10.049401 22 6 0 0.864719 5.895771 10.894657 23 6 0 2.044315 5.357272 10.361279 24 6 0 2.261036 5.385457 8.977210 25 6 0 1.304643 5.938969 8.139587 26 6 0 0.032411 9.655123 2.744640 27 6 0 1.175277 9.360379 2.002060 28 6 0 1.310886 9.852736 0.711457 29 6 0 0.338010 10.644870 0.116709 30 6 0 -0.807303 10.946605 0.847595 31 6 0 -0.939701 10.451106 2.135428 32 1 0 4.000603 11.588780 6.144556 33 1 0 0.960609 12.413016 3.431082 34 1 0 0.909678 8.007572 5.336194 35 1 0 -2.252717 8.928877 4.106257 36 1 0 -2.738885 7.090514 8.960612 37 1 0 -0.979775 6.890249 10.475556 38 1 0 0.707535 5.883429 11.968451 39 1 0 3.177440 4.971018 8.569310 40 1 0 1.464465 5.958270 7.066828 41 1 0 1.957815 8.757772 2.446322 42 1 0 0.481257 11.014248 -0.893016 43 1 0 -1.600144 11.560983 0.433745 44 1 0 -0.963098 11.069052 4.832440 45 1 0 -0.321212 10.070212 6.152901 46 1 0 -0.468331 6.485584 3.631273 47 1 0 -2.245126 6.457315 3.585022 48 1 0 -1.336910 7.394329 2.382028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865286 0.000000 3 F 8.733372 5.428645 0.000000 4 O 4.635855 4.239401 4.785591 0.000000 5 N 5.395430 3.921208 5.500689 2.796450 0.000000 6 N 5.840059 5.213309 6.137779 3.043465 1.348692 7 N 7.584629 5.393884 5.327534 4.326531 2.190162 8 N 2.554908 5.224626 7.419538 2.753810 4.299459 9 N 9.349279 12.626720 13.095563 8.966082 10.005057 10 C 7.131226 5.889502 5.992017 3.938490 2.076761 11 C 6.573742 4.087560 4.972033 3.668174 1.348107 12 C 4.055706 3.015606 5.780457 2.424081 1.438165 13 C 4.017102 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903749 2.437672 3.827574 15 C 3.743945 3.809146 5.661100 2.928892 5.016114 16 C 1.739058 4.190180 7.179690 2.931377 4.221187 17 C 1.716554 6.279600 9.534501 4.965999 5.832740 18 C 2.543372 6.297450 8.779987 4.057154 5.236664 19 C 8.189620 11.510093 12.199923 7.931749 9.005975 20 C 3.981884 7.574709 9.461179 4.720224 5.918147 21 C 4.704447 8.651878 10.794814 6.031657 6.885460 22 C 6.078539 9.876470 11.580335 6.912612 7.784727 23 C 6.764178 10.152193 11.168680 6.719535 7.841872 24 C 6.290060 9.254148 9.882939 5.570073 7.003348 25 C 4.972820 7.937935 8.959632 4.439312 5.994616 26 C 5.247966 2.379053 3.625400 2.349963 2.985552 27 C 6.423166 3.629743 2.350005 2.636646 3.581631 28 C 7.600532 4.087296 1.341356 4.023519 4.594087 29 C 7.836420 3.621489 2.352052 4.934757 5.084924 30 C 6.908815 2.348020 3.611057 4.787691 4.681832 31 C 5.576035 1.357955 4.070969 3.677107 3.674015 32 H 7.901676 6.963032 6.645788 4.664766 3.118337 33 H 6.786321 3.493536 4.684623 4.141958 2.136721 34 H 4.132464 4.777554 5.740700 0.974867 3.120189 35 H 2.848922 2.256496 6.239990 3.357746 4.123699 36 H 2.454828 7.190463 10.613791 6.028242 6.752949 37 H 4.430259 8.650613 11.314312 6.529604 7.126757 38 H 6.783469 10.735758 12.618213 7.931703 8.624084 39 H 7.116258 9.705300 9.731723 5.765567 7.346536 40 H 4.906164 7.326060 7.970645 3.600728 5.523462 41 H 6.566394 4.516081 2.597019 2.234498 3.670414 42 H 8.875733 4.510981 2.592022 5.978580 6.048136 43 H 7.343862 2.557696 4.511990 5.757625 5.425994 44 H 4.149690 2.310352 6.075682 3.361123 2.076646 45 H 3.449120 3.824342 6.738939 2.745947 2.037313 46 H 4.226700 4.648140 5.551297 2.575487 5.108333 47 H 3.521456 4.388564 6.639272 3.918507 5.933089 48 H 4.641974 3.486616 4.936556 3.313429 5.221220 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326980 6.298612 0.000000 9 N 8.963149 10.974509 7.620738 0.000000 10 C 1.321010 1.357889 5.593092 9.656064 0.000000 11 C 2.205724 1.317773 5.567877 11.123961 2.082089 12 C 2.418198 3.591935 3.337669 9.959347 3.454960 13 C 3.272087 4.321679 2.944297 9.953052 4.222928 14 C 4.572494 5.829139 2.471453 10.029043 5.663971 15 C 5.680095 6.807337 3.164419 10.338892 6.673863 16 C 4.635975 6.352354 1.302427 8.882452 5.892649 17 C 5.885152 7.936154 2.304427 7.762339 7.204328 18 C 5.085407 7.221908 1.375641 6.859404 6.375949 19 C 8.026609 10.107872 6.475113 1.162596 8.811070 20 C 5.437217 7.668834 2.454150 5.392642 6.629212 21 C 6.312509 8.577386 3.722810 4.832253 7.467259 22 C 7.026029 9.267911 4.866386 3.509040 8.056451 23 C 6.971810 9.135915 5.077330 2.592676 7.886952 24 C 6.182834 8.281259 4.238316 3.513035 7.089407 25 C 5.365947 7.508545 2.857687 4.836245 6.420370 26 C 4.015847 4.260443 4.406302 11.285831 4.595149 27 C 4.356954 4.244911 5.177547 11.452783 4.643346 28 C 5.440935 4.805852 6.533422 12.766778 5.489573 29 C 6.146258 5.339309 7.199649 13.853677 6.209649 30 C 5.909991 5.347454 6.670614 13.724924 6.173078 31 C 4.915332 4.834074 5.335647 12.505323 5.420481 32 H 2.098683 2.148337 6.197722 9.299700 1.081124 33 H 3.233184 2.146560 6.075396 12.087166 3.142762 34 H 3.102315 4.806882 1.935240 8.104422 4.176498 35 H 5.074359 6.119506 3.319103 10.931137 6.122871 36 H 6.745027 8.830011 3.347059 7.718433 8.053744 37 H 6.668316 8.912154 4.061904 5.638752 7.862886 38 H 7.843289 10.074581 5.828181 3.484071 8.845145 39 H 6.469902 8.421455 4.882190 3.491917 7.237481 40 H 4.998468 7.006873 2.506871 5.654738 6.018236 41 H 4.117832 4.243297 4.925830 10.643936 4.387666 42 H 7.088857 6.053096 8.276868 14.854370 7.027425 43 H 6.715134 6.067659 7.428275 14.636046 6.969993 44 H 3.253486 3.987832 4.073511 10.907035 4.125939 45 H 2.493575 4.192353 2.731737 9.149932 3.735656 46 H 5.545348 6.777772 2.969551 9.597046 6.505721 47 H 6.583911 7.818521 3.478097 10.542593 7.646848 48 H 6.031348 6.808134 4.165808 11.286736 6.877431 11 12 13 14 15 11 C 0.000000 12 C 2.520926 0.000000 13 C 3.304517 1.554906 0.000000 14 C 4.747971 2.550052 1.563624 0.000000 15 C 5.799756 3.915490 2.550969 1.532847 0.000000 16 C 5.398733 2.952740 2.506777 1.501489 2.481851 17 C 7.141616 4.730463 4.785797 3.914220 4.695515 18 C 6.566772 4.325519 4.233941 3.664351 4.352310 19 C 10.168165 8.881875 8.869408 8.898387 9.239754 20 C 7.240382 5.290618 5.234934 4.919600 5.472083 21 C 8.214156 6.311592 6.468816 6.131880 6.771924 22 C 9.070758 7.388690 7.531649 7.326849 7.879911 23 C 9.062021 7.593113 7.570556 7.521997 7.913446 24 C 8.184684 6.767035 6.547796 6.575123 6.839278 25 C 7.230964 5.576232 5.297613 5.214804 5.531600 26 C 3.193874 2.500454 1.520115 2.535435 3.005741 27 C 3.505206 3.549000 2.527359 3.634971 3.696367 28 C 4.156245 4.682093 3.803579 4.789688 4.712249 29 C 4.521202 5.038488 4.344062 5.138025 5.153407 30 C 4.278117 4.361749 3.843316 4.427358 4.680960 31 C 3.628864 3.091628 2.556940 3.118301 3.634095 32 H 3.125424 4.440463 5.149238 6.560741 7.512451 33 H 1.080964 2.858893 3.495451 4.821544 5.815210 34 H 4.214389 2.624506 1.921542 2.517781 3.106529 35 H 4.912313 2.756880 2.171564 1.093883 2.160378 36 H 8.065654 5.686044 5.845257 4.953062 5.700522 37 H 8.463639 6.450733 6.754073 6.297728 7.059301 38 H 9.904825 8.243320 8.491577 8.262070 8.867543 39 H 8.432151 7.239378 6.898445 7.053108 7.174372 40 H 6.692732 5.108560 4.589659 4.584207 4.740983 41 H 3.752528 3.784669 2.716768 3.877909 3.845857 42 H 5.346527 6.082802 5.428269 6.192985 6.127213 43 H 4.971371 5.045132 4.692805 5.099409 5.394170 44 H 2.759309 1.091472 2.191803 2.837904 4.246125 45 H 3.315809 1.091661 2.183788 2.738426 4.175334 46 H 5.931438 4.199321 2.760642 2.162450 1.092021 47 H 6.775710 4.719232 3.508390 2.175933 1.093366 48 H 5.771082 4.235978 2.811632 2.171071 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613685 5.696829 0.000000 20 C 3.589506 2.535919 1.466912 4.230058 0.000000 21 C 4.716832 3.035188 2.501106 3.718732 1.401990 22 C 5.971346 4.412310 3.772096 2.452292 2.423571 23 C 6.315938 5.208452 4.266767 1.430083 2.799980 24 C 5.529577 4.940510 3.758799 2.454026 2.423171 25 C 4.145800 3.758318 2.480800 3.721034 1.401735 26 C 3.851059 6.218787 5.724701 10.231713 6.719554 27 C 4.874147 7.224938 6.535441 10.465388 7.335701 28 C 6.135546 8.525113 7.894906 11.801514 8.721253 29 C 6.577770 8.975228 8.533343 12.848350 9.512103 30 C 5.862270 8.192170 7.935026 12.667366 9.052102 31 C 4.509424 6.819350 6.573064 11.425797 7.716599 32 H 6.665938 7.782172 6.864782 8.550780 6.898077 33 H 5.689769 7.585130 7.137689 11.103402 7.959956 34 H 2.467150 4.186728 3.162300 7.043108 3.747519 35 H 2.120443 4.265972 4.329847 9.786930 5.693141 36 H 3.493605 1.080797 2.212836 6.609910 2.938616 37 H 4.823091 2.750179 2.726418 4.587035 2.160781 38 H 6.864261 5.083166 4.650565 2.668669 3.409651 39 H 6.173614 5.880665 4.631053 2.672179 3.408916 40 H 3.759029 4.020634 2.676387 4.598845 2.149727 41 H 4.895935 7.126893 6.261138 9.699894 6.873235 42 H 7.646580 10.047236 9.614125 13.865787 10.585784 43 H 6.504001 8.748087 8.633399 13.560298 9.826057 44 H 3.391639 5.112436 4.976438 9.814992 6.079740 45 H 2.538714 3.853193 3.471812 8.057076 4.408169 46 H 2.756636 4.808621 4.181853 8.534968 5.065016 47 H 2.706452 4.536232 4.425375 9.435353 5.600387 48 H 3.435117 5.728707 5.403585 10.204562 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412757 1.386605 0.000000 26 C 7.977724 9.013781 8.973988 7.876658 6.673368 27 C 8.649395 9.548729 9.308954 8.101333 7.027946 28 C 10.035801 10.934085 10.670810 9.443625 8.396115 29 C 10.790299 11.789637 11.654243 10.481791 9.351282 30 C 10.267177 11.368819 11.396602 10.316575 9.094498 31 C 8.909074 10.036489 10.125024 9.094806 7.838775 32 H 7.637336 8.050316 7.774285 7.037843 6.570291 33 H 8.969172 9.909018 9.949149 9.046394 8.012595 34 H 5.062131 5.946279 5.793355 4.686006 3.506299 35 H 6.794985 8.062290 8.387261 7.527016 6.153220 36 H 2.940855 4.260740 5.276837 5.282680 4.283721 37 H 1.085930 2.137005 3.392373 3.874570 3.402976 38 H 2.151542 1.085308 2.155650 3.407179 3.875541 39 H 3.874259 3.407505 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084771 41 H 8.203461 8.986672 8.614953 7.356422 6.386357 42 H 11.869501 12.856714 12.692662 11.500968 10.393476 43 H 10.994630 12.149110 12.260671 11.226604 9.971201 44 H 7.023135 8.176444 8.499236 7.738050 6.511346 45 H 5.323866 6.427803 6.746701 6.049104 4.863898 46 H 6.429776 7.408215 7.271826 6.102358 4.875154 47 H 6.816350 7.963494 8.094878 7.108451 5.797724 48 H 7.826362 8.919513 8.902288 7.776709 6.499644 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571805 5.487122 6.306107 7.116213 7.182349 33 H 2.989771 3.377392 3.751544 3.807760 3.456917 34 H 3.193771 3.607919 4.995378 5.875813 5.633246 35 H 2.757398 4.045365 5.007739 5.056975 4.096257 36 H 7.272937 8.300264 9.595785 10.015755 9.188117 37 H 8.272612 9.085478 10.457586 11.096822 10.448991 38 H 9.988001 10.565837 11.951542 12.777780 12.312754 39 H 8.109182 8.148860 9.437217 10.568890 10.545648 40 H 5.865050 6.108179 7.455280 8.457971 8.289950 41 H 2.145090 1.082991 2.151098 3.407639 3.872053 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873659 3.386640 2.167076 1.085048 44 H 2.710930 3.937417 4.861371 4.910288 3.989768 45 H 3.451607 4.469096 5.685099 6.099214 5.399131 46 H 3.329090 3.690559 4.798819 5.504726 5.269200 47 H 4.014897 4.757385 5.694866 6.019752 5.451107 48 H 2.667905 3.212602 3.980628 4.301517 3.905590 31 32 33 34 35 31 C 0.000000 32 H 6.463281 0.000000 33 H 3.023075 4.157388 0.000000 34 H 4.431248 4.799200 4.799999 0.000000 35 H 2.815202 7.094628 4.787541 3.516004 0.000000 36 H 7.817530 8.578186 8.520035 5.223927 5.213511 37 H 9.068575 8.101723 9.159185 5.588513 6.807669 38 H 10.966558 8.792786 10.751104 6.967042 8.935991 39 H 9.400907 7.095901 9.311234 4.981611 8.066604 40 H 7.091142 6.243815 7.425380 2.739073 5.604188 41 H 3.370405 5.085718 3.914714 3.164293 4.529154 42 H 3.392303 7.889442 4.569917 6.930130 6.067628 43 H 2.136291 7.998906 4.033292 6.554384 4.565214 44 H 2.766998 5.160436 2.733257 3.624047 2.602077 45 H 4.082609 4.580852 3.813147 2.537043 3.036792 46 H 4.264400 7.233987 6.100524 2.668728 3.062568 47 H 4.444753 8.478932 6.765413 3.927173 2.525939 48 H 3.092325 7.761384 5.618391 3.761691 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330157 0.000000 38 H 4.730958 2.467678 0.000000 39 H 6.296689 4.959805 4.299662 0.000000 40 H 4.747268 4.296780 4.960288 2.483225 0.000000 41 H 8.202116 8.751324 10.024768 7.301915 5.424913 42 H 11.084177 12.181396 13.848965 11.546672 9.480966 43 H 9.694807 11.092276 13.061755 11.508274 9.207606 44 H 6.001999 7.021925 8.977993 8.264035 6.083226 45 H 4.754680 5.406591 7.239344 6.639382 4.575148 46 H 5.824363 6.875284 8.441196 6.322165 3.977034 47 H 5.435228 7.019117 8.906707 7.513749 5.112052 48 H 6.733172 8.117071 9.917766 8.033321 5.644228 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528130 0.000000 44 H 4.423495 5.905083 4.471727 0.000000 45 H 4.544798 7.154027 6.047049 1.775757 0.000000 46 H 3.528899 6.471453 6.104495 4.764008 4.385181 47 H 4.924780 6.946340 6.032743 4.946490 4.832026 48 H 3.566275 5.209170 4.607180 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772247 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343069 0.0740528 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2706907200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2163290099 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000000 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000001087 -0.000000837 2 9 -0.000000190 -0.000000411 -0.000000385 3 9 0.000000933 0.000001103 0.000000633 4 8 0.000000039 0.000000112 0.000000253 5 7 -0.000000379 0.000000263 0.000000503 6 7 -0.000000795 0.000000204 0.000000758 7 7 -0.000001082 0.000000716 0.000000765 8 7 0.000000034 -0.000000483 -0.000000424 9 7 -0.000000202 0.000000503 0.000000686 10 6 -0.000001414 0.000000959 0.000000994 11 6 -0.000000640 0.000000562 0.000000458 12 6 -0.000000395 0.000000161 0.000000143 13 6 -0.000000066 -0.000000081 -0.000000271 14 6 0.000000707 -0.000000568 -0.000000581 15 6 0.000000734 -0.000000104 -0.000000448 16 6 0.000000192 -0.000000635 -0.000000626 17 6 -0.000000318 -0.000001112 -0.000000774 18 6 -0.000000330 -0.000000366 -0.000000405 19 6 -0.000000116 0.000000165 0.000000483 20 6 -0.000000084 -0.000000258 -0.000000012 21 6 -0.000000577 -0.000000538 -0.000000307 22 6 -0.000000843 -0.000000109 -0.000000012 23 6 -0.000000286 0.000000251 0.000000157 24 6 0.000000216 0.000000228 0.000000085 25 6 -0.000000088 0.000000280 -0.000000060 26 6 0.000000582 0.000000175 0.000000107 27 6 0.000000698 0.000000543 0.000000230 28 6 0.000000687 0.000000675 0.000000424 29 6 0.000000853 0.000000303 0.000000156 30 6 0.000000416 0.000000155 -0.000000167 31 6 0.000000219 -0.000000303 -0.000000281 32 1 -0.000001026 0.000001067 0.000001179 33 1 -0.000000773 0.000000472 0.000000453 34 1 0.000000428 -0.000000025 0.000000319 35 1 0.000000105 -0.000000635 -0.000000708 36 1 -0.000000385 -0.000001240 -0.000000922 37 1 -0.000000763 -0.000000823 -0.000000460 38 1 -0.000000819 -0.000000399 0.000000020 39 1 0.000000433 0.000000523 0.000000389 40 1 0.000000389 0.000000205 -0.000000064 41 1 0.000000728 0.000000778 0.000000434 42 1 0.000000810 0.000000558 0.000000183 43 1 0.000000260 -0.000000113 -0.000000281 44 1 -0.000000671 -0.000000284 -0.000000222 45 1 -0.000000692 -0.000000282 0.000000049 46 1 0.000001285 -0.000000182 -0.000000284 47 1 0.000001082 -0.000000708 -0.000000786 48 1 0.000001130 -0.000000215 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 RMS 0.000000569 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 0.000000101 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 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= -5.91D-12 DEPred=-6.37D-12 R= 9.27D-01 Trust test= 9.27D-01 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00233 0.00292 0.00340 0.00455 0.00654 Eigenvalues --- 0.00757 0.00916 0.01065 0.01534 0.01646 Eigenvalues --- 0.01778 0.01902 0.01995 0.02009 0.02080 Eigenvalues --- 0.02117 0.02120 0.02152 0.02165 0.02187 Eigenvalues --- 0.02201 0.02205 0.02229 0.02256 0.02286 Eigenvalues --- 0.02310 0.02354 0.02380 0.02422 0.02525 Eigenvalues --- 0.02699 0.03309 0.03398 0.04617 0.04731 Eigenvalues --- 0.05038 0.05120 0.05382 0.05527 0.05570 Eigenvalues --- 0.05662 0.05754 0.05823 0.06860 0.07312 Eigenvalues --- 0.07963 0.08366 0.08737 0.09161 0.11985 Eigenvalues --- 0.13842 0.14743 0.15171 0.15329 0.15435 Eigenvalues --- 0.15778 0.15802 0.15926 0.15983 0.15987 Eigenvalues --- 0.16011 0.16022 0.16115 0.16740 0.18570 Eigenvalues --- 0.19206 0.19671 0.20260 0.21493 0.21921 Eigenvalues --- 0.22043 0.22373 0.22558 0.22927 0.23075 Eigenvalues --- 0.23628 0.23705 0.24270 0.24582 0.24979 Eigenvalues --- 0.25115 0.25534 0.26080 0.26628 0.26713 Eigenvalues --- 0.28566 0.29209 0.29662 0.30545 0.31000 Eigenvalues --- 0.32958 0.34103 0.36128 0.36999 0.37478 Eigenvalues --- 0.38798 0.40038 0.40542 0.42491 0.43480 Eigenvalues --- 0.44293 0.44631 0.45050 0.46076 0.46285 Eigenvalues --- 0.46512 0.46870 0.47290 0.47634 0.47799 Eigenvalues --- 0.48549 0.48727 0.49128 0.49594 0.50032 Eigenvalues --- 0.50709 0.51201 0.51844 0.52145 0.52227 Eigenvalues --- 0.53292 0.54582 0.55174 0.56791 0.58516 Eigenvalues --- 0.59586 0.60924 0.61251 0.62411 0.63138 Eigenvalues --- 0.64604 0.64722 0.65900 0.66885 0.70835 Eigenvalues --- 0.73402 0.77356 1.37743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.43011409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32917509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00839 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92879 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 -0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10633 D14 -1.58725 -0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55583 0.00000 0.00000 0.00000 0.00000 2.55583 D16 0.50356 0.00000 0.00000 0.00000 0.00000 0.50356 D17 1.42500 0.00000 0.00000 0.00000 0.00000 1.42501 D18 -0.71511 0.00000 0.00000 0.00001 0.00001 -0.71510 D19 -2.76738 0.00000 0.00000 0.00001 0.00001 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 0.00000 0.00000 -0.00000 -0.00000 0.88130 D31 3.00776 -0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16144 -0.00000 0.00000 -0.00000 -0.00000 -1.16145 D33 3.01113 0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00001 -0.00001 -1.14560 D35 0.96838 -0.00000 0.00000 -0.00001 -0.00001 0.96838 D36 -1.17290 0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 -0.00001 -0.00001 0.95356 D38 3.06754 -0.00000 0.00000 -0.00001 -0.00001 3.06753 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00001 -0.00001 3.13921 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06779 -0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99810 -0.00000 0.00000 -0.00001 -0.00001 0.99809 D55 3.09734 -0.00000 0.00000 -0.00001 -0.00001 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97822 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08378 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10016 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00000 -0.00000 -0.80060 D65 -1.81222 -0.00000 0.00000 -0.00000 -0.00000 -1.81223 D66 1.33120 0.00000 0.00000 -0.00000 -0.00000 1.33120 D67 0.27659 -0.00000 0.00000 -0.00000 -0.00000 0.27659 D68 -2.86317 -0.00000 0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84877 0.00000 0.00000 0.00001 0.00001 2.84878 D74 -0.29227 -0.00000 0.00000 0.00001 0.00001 -0.29227 D75 -0.30746 -0.00000 0.00000 0.00001 0.00001 -0.30745 D76 2.83468 -0.00000 0.00000 0.00000 0.00000 2.83468 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12743 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00001 -0.00001 -3.09798 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00001 0.00001 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13114 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000007 0.000004 NO Predicted change in Energy=-7.985335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959868 6.679552 2 9 0 -2.064870 10.775461 2.823048 3 9 0 2.419952 9.554919 0.018263 4 8 0 1.044852 8.400302 4.454236 5 7 0 1.092561 11.115113 5.123306 6 7 0 2.056455 10.808945 6.015571 7 7 0 2.800399 12.353824 4.535354 8 7 0 -0.522653 7.364125 6.467371 9 7 0 3.819500 4.317033 11.938805 10 6 0 3.054238 11.580012 5.621929 11 6 0 1.557306 12.026494 4.245359 12 6 0 -0.153848 10.397632 5.125032 13 6 0 -0.095302 9.165688 4.178130 14 6 0 -1.388809 8.304640 4.352357 15 6 0 -1.360945 7.081316 3.429144 16 6 0 -1.512524 7.859441 5.780979 17 6 0 -2.201510 7.289064 8.044137 18 6 0 -0.883914 7.042023 7.755055 19 6 0 3.024893 4.784672 11.230608 20 6 0 0.118505 6.472688 8.662163 21 6 0 -0.083094 6.450246 10.049401 22 6 0 0.864721 5.895766 10.894655 23 6 0 2.044318 5.357272 10.361274 24 6 0 2.261039 5.385463 8.977205 25 6 0 1.304645 5.938977 8.139585 26 6 0 0.032412 9.655124 2.744641 27 6 0 1.175279 9.360380 2.002063 28 6 0 1.310887 9.852730 0.711457 29 6 0 0.338010 10.644859 0.116705 30 6 0 -0.807303 10.946597 0.847589 31 6 0 -0.939701 10.451103 2.135424 32 1 0 4.000600 11.588775 6.144568 33 1 0 0.960614 12.413021 3.431087 34 1 0 0.909676 8.007574 5.336199 35 1 0 -2.252719 8.928879 4.106257 36 1 0 -2.738886 7.090521 8.960614 37 1 0 -0.979776 6.890240 10.475558 38 1 0 0.707536 5.883419 11.968449 39 1 0 3.177443 4.971025 8.569302 40 1 0 1.464466 5.958282 7.066825 41 1 0 1.957818 8.757776 2.446328 42 1 0 0.481256 11.014232 -0.893022 43 1 0 -1.600145 11.560973 0.433737 44 1 0 -0.963097 11.069059 4.832432 45 1 0 -0.321222 10.070221 6.152900 46 1 0 -0.468328 6.485591 3.631273 47 1 0 -2.245123 6.457314 3.585027 48 1 0 -1.336914 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635852 4.239402 4.785593 0.000000 5 N 5.395426 3.921214 5.500694 2.796449 0.000000 6 N 5.840051 5.213314 6.137786 3.043463 1.348691 7 N 7.584624 5.393892 5.327545 4.326530 2.190161 8 N 2.554907 5.224628 7.419535 2.753806 4.299458 9 N 9.349281 12.626723 13.095554 8.966077 10.005055 10 C 7.131218 5.889508 5.992028 3.938488 2.076760 11 C 6.573740 4.087568 4.972041 3.668174 1.348107 12 C 4.055705 3.015608 5.780459 2.424082 1.438165 13 C 4.017100 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983421 5.903747 2.437671 3.827574 15 C 3.743946 3.809143 5.661096 2.928890 5.016113 16 C 1.739058 4.190181 7.179687 2.931373 4.221185 17 C 1.716554 6.279603 9.534499 4.965995 5.832736 18 C 2.543372 6.297452 8.779984 4.057150 5.236661 19 C 8.189622 11.510096 12.199914 7.931744 9.005972 20 C 3.981885 7.574711 9.461174 4.720219 5.918142 21 C 4.704450 8.651884 10.794812 6.031655 6.885461 22 C 6.078541 9.876475 11.580330 6.912608 7.784726 23 C 6.764180 10.152195 11.168671 6.719529 7.841868 24 C 6.290060 9.254146 9.882928 5.570064 7.003340 25 C 4.972819 7.937933 8.959622 4.439303 5.994606 26 C 5.247967 2.379054 3.625400 2.349963 2.985554 27 C 6.423165 3.629744 2.350004 2.636647 3.581632 28 C 7.600531 4.087296 1.341356 4.023520 4.594093 29 C 7.836420 3.621489 2.352051 4.934758 5.084933 30 C 6.908815 2.348020 3.611056 4.787692 4.681841 31 C 5.576035 1.357955 4.070969 3.677108 3.674021 32 H 7.901668 6.963038 6.645798 4.664764 3.118336 33 H 6.786321 3.493546 4.684633 4.141961 2.136721 34 H 4.132462 4.777557 5.740702 0.974868 3.120187 35 H 2.848922 2.256496 6.239990 3.357746 4.123700 36 H 2.454828 7.190466 10.613789 6.028237 6.752945 37 H 4.430262 8.650624 11.314314 6.529605 7.126763 38 H 6.783472 10.735766 12.618210 7.931701 8.624086 39 H 7.116258 9.705296 9.731709 5.765558 7.346526 40 H 4.906162 7.326054 7.970632 3.600716 5.523448 41 H 6.566394 4.516082 2.597018 2.234500 3.670411 42 H 8.875732 4.510981 2.592022 5.978581 6.048146 43 H 7.343863 2.557696 4.511990 5.757627 5.426004 44 H 4.149696 2.310352 6.075678 3.361124 2.076646 45 H 3.449114 3.824341 6.738942 2.745951 2.037314 46 H 4.226703 4.648136 5.551286 2.575481 5.108328 47 H 3.521457 4.388565 6.639269 3.918503 5.933088 48 H 4.641974 3.486611 4.936554 3.313431 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326974 6.298608 0.000000 9 N 8.963144 10.974501 7.620738 0.000000 10 C 1.321010 1.357889 5.593087 9.656056 0.000000 11 C 2.205725 1.317773 5.567876 11.123957 2.082089 12 C 2.418197 3.591933 3.337672 9.959352 3.454959 13 C 3.272085 4.321679 2.944297 9.953051 4.222928 14 C 4.572491 5.829138 2.471453 10.029042 5.663969 15 C 5.680092 6.807337 3.164418 10.338888 6.673860 16 C 4.635970 6.352351 1.302427 8.882452 5.892644 17 C 5.885143 7.936148 2.304427 7.762342 7.204319 18 C 5.085398 7.221902 1.375641 6.859406 6.375940 19 C 8.026603 10.107863 6.475113 1.162596 8.811061 20 C 5.437208 7.668825 2.454150 5.392643 6.629202 21 C 6.312505 8.577382 3.722811 4.832255 7.467253 22 C 7.026024 9.267906 4.866387 3.509041 8.056443 23 C 6.971802 9.135904 5.077330 2.592676 7.886940 24 C 6.182822 8.281244 4.238314 3.513036 7.089392 25 C 5.365933 7.508530 2.857684 4.836246 6.420354 26 C 4.015848 4.260445 4.406302 11.285828 4.595151 27 C 4.356955 4.244914 5.177546 11.452777 4.643348 28 C 5.440941 4.805862 6.533420 12.766771 5.489582 29 C 6.146267 5.339325 7.199648 13.853672 6.209662 30 C 5.909999 5.347468 6.670613 13.724923 6.173089 31 C 4.915337 4.834084 5.335647 12.505322 5.420489 32 H 2.098683 2.148337 6.197716 9.299689 1.081124 33 H 3.233185 2.146561 6.075397 12.087163 3.142762 34 H 3.102310 4.806878 1.935237 8.104417 4.176494 35 H 5.074358 6.119508 3.319103 10.931138 6.122872 36 H 6.745017 8.830004 3.347059 7.718437 8.053734 37 H 6.668316 8.912155 4.061907 5.638753 7.862885 38 H 7.843287 10.074578 5.828182 3.484072 8.845140 39 H 6.469889 8.421438 4.882187 3.491918 7.237465 40 H 4.998451 7.006855 2.506866 5.654740 6.018218 41 H 4.117829 4.243293 4.925829 10.643927 4.387664 42 H 7.088868 6.053115 8.276866 14.854364 7.027441 43 H 6.715143 6.067675 7.428275 14.636046 6.970006 44 H 3.253486 3.987829 4.073518 10.907045 4.125937 45 H 2.493577 4.192353 2.731743 9.149943 3.735657 46 H 5.545340 6.777766 2.969550 9.597041 6.505714 47 H 6.583906 7.818520 3.478092 10.542584 7.646845 48 H 6.031348 6.808138 4.165808 11.286733 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304518 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799756 3.915491 2.550968 1.532846 0.000000 16 C 5.398732 2.952741 2.506776 1.501489 2.481850 17 C 7.141614 4.730464 4.785796 3.914220 4.695516 18 C 6.566769 4.325520 4.233941 3.664351 4.352310 19 C 10.168161 8.881879 8.869407 8.898386 9.239751 20 C 7.240377 5.290620 5.234932 4.919601 5.472082 21 C 8.214156 6.311599 6.468818 6.131882 6.771924 22 C 9.070756 7.388696 7.531650 7.326850 7.879909 23 C 9.062015 7.593115 7.570554 7.521996 7.913442 24 C 8.184674 6.767035 6.547791 6.575120 6.839274 25 C 7.230953 5.576229 5.297607 5.214801 5.531596 26 C 3.193877 2.500454 1.520115 2.535435 3.005741 27 C 3.505209 3.549000 2.527360 3.634971 3.696366 28 C 4.156253 4.682095 3.803579 4.789687 4.712244 29 C 4.521215 5.038490 4.344063 5.138023 5.153401 30 C 4.278130 4.361752 3.843316 4.427356 4.680955 31 C 3.628874 3.091630 2.556941 3.118300 3.634091 32 H 3.125424 4.440463 5.149237 6.560739 7.512448 33 H 1.080965 2.858892 3.495454 4.821547 5.815214 34 H 4.214388 2.624510 1.921545 2.517782 3.106530 35 H 4.912316 2.756882 2.171564 1.093883 2.160377 36 H 8.065650 5.686044 5.845255 4.953062 5.700523 37 H 8.463644 6.450744 6.754078 6.297732 7.059302 38 H 9.904826 8.243328 8.491579 8.262072 8.867542 39 H 8.432139 7.239376 6.898439 7.053104 7.174366 40 H 6.692718 5.108554 4.589650 4.584202 4.740978 41 H 3.752525 3.784669 2.716769 3.877911 3.845860 42 H 5.346543 6.082806 5.428270 6.192983 6.127206 43 H 4.971386 5.045135 4.692805 5.099407 5.394164 44 H 2.759305 1.091473 2.191803 2.837907 4.246126 45 H 3.315808 1.091662 2.183789 2.738425 4.175334 46 H 5.931433 4.199319 2.760639 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175933 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613688 5.696831 0.000000 20 C 3.589507 2.535921 1.466913 4.230059 0.000000 21 C 4.716834 3.035191 2.501108 3.718733 1.401990 22 C 5.971348 4.412312 3.772098 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529575 4.940511 3.758800 2.454027 2.423172 25 C 4.145798 3.758319 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724701 10.231710 6.719552 27 C 4.874146 7.224937 6.535439 10.465382 7.335698 28 C 6.135544 8.525111 7.894903 11.801507 8.721249 29 C 6.577768 8.975228 8.533341 12.848346 9.512100 30 C 5.862269 8.192171 7.935026 12.667365 9.052102 31 C 4.509424 6.819350 6.573065 11.425796 7.716599 32 H 6.665932 7.782161 6.864772 8.550768 6.898064 33 H 5.689770 7.585130 7.137688 11.103400 7.959953 34 H 2.467149 4.186725 3.162296 7.043103 3.747514 35 H 2.120444 4.265973 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609914 2.938617 37 H 4.823095 2.750182 2.726420 4.587036 2.160781 38 H 6.864264 5.083169 4.650567 2.668670 3.409652 39 H 6.173612 5.880666 4.631054 2.672180 3.408917 40 H 3.759025 4.020633 2.676386 4.598846 2.149727 41 H 4.895935 7.126892 6.261137 9.699886 6.873231 42 H 7.646578 10.047235 9.614123 13.865782 10.585781 43 H 6.504000 8.748088 8.633400 13.560298 9.826057 44 H 3.391645 5.112444 4.976445 9.815001 6.079747 45 H 2.538714 3.853192 3.471815 8.057086 4.408175 46 H 2.756637 4.808624 4.181854 8.534964 5.065016 47 H 2.706450 4.536229 4.425371 9.435344 5.600382 48 H 3.435117 5.728706 5.403585 10.204559 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977726 9.013781 8.973985 7.876652 6.673361 27 C 8.649395 9.548727 9.308947 8.101323 7.027937 28 C 10.035800 10.934082 10.670803 9.443615 8.396106 29 C 10.790300 11.789636 11.654238 10.481782 9.351274 30 C 10.267180 11.368821 11.396600 10.316569 9.094492 31 C 8.909077 10.036491 10.125023 9.094801 7.838770 32 H 7.637327 8.050305 7.774270 7.037825 6.570272 33 H 8.969175 9.909019 9.949146 9.046386 8.012587 34 H 5.062128 5.946275 5.793349 4.685998 3.506289 35 H 6.794988 8.062292 8.387261 7.527015 6.153218 36 H 2.940857 4.260743 5.276840 5.282683 4.283723 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203459 8.986668 8.614945 7.356412 6.386348 42 H 11.869502 12.856713 12.692657 11.500959 10.393468 43 H 10.994634 12.149113 12.260670 11.226599 9.971196 44 H 7.023148 8.176455 8.499244 7.738053 6.511348 45 H 5.323875 6.427812 6.746709 6.049110 4.863901 46 H 6.429776 7.408214 7.271823 6.102353 4.875151 47 H 6.816345 7.963487 8.094870 7.108442 5.797717 48 H 7.826363 8.919512 8.902286 7.776706 6.499641 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443733 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571806 5.487124 6.306117 7.116226 7.182361 33 H 2.989776 3.377397 3.751555 3.807776 3.456933 34 H 3.193773 3.607920 4.995379 5.875815 5.633249 35 H 2.757400 4.045367 5.007739 5.056974 4.096257 36 H 7.272937 8.300263 9.595783 10.015755 9.188118 37 H 8.272617 9.085481 10.457589 11.096827 10.448998 38 H 9.988002 10.565836 11.951541 12.777782 12.312759 39 H 8.109173 8.148848 9.437204 10.568878 10.545640 40 H 5.865040 6.108167 7.455268 8.457959 8.289940 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710926 3.937413 4.861368 4.910286 3.989767 45 H 3.451607 4.469098 5.685102 6.099217 5.399132 46 H 3.329084 3.690553 4.798808 5.504715 5.269191 47 H 4.014898 4.757385 5.694863 6.019748 5.451106 48 H 2.667906 3.212605 3.980626 4.301511 3.905583 31 32 33 34 35 31 C 0.000000 32 H 6.463289 0.000000 33 H 3.023088 4.157388 0.000000 34 H 4.431251 4.799195 4.800001 0.000000 35 H 2.815202 7.094628 4.787546 3.516006 0.000000 36 H 7.817531 8.578174 8.520034 5.223923 5.213512 37 H 9.068582 8.101719 9.159192 5.588513 6.807675 38 H 10.966563 8.792778 10.751107 6.967039 8.935995 39 H 9.400900 7.095882 9.311224 4.981602 8.066601 40 H 7.091133 6.243795 7.425369 2.739061 5.604183 41 H 3.370405 5.085714 3.914713 3.164295 4.529157 42 H 3.392303 7.889459 4.569936 6.930132 6.067627 43 H 2.136291 7.998919 4.033309 6.554387 4.565213 44 H 2.766996 5.160435 2.733252 3.624051 2.602081 45 H 4.082609 4.580854 3.813146 2.537050 3.036789 46 H 4.264392 7.233979 6.100523 2.668727 3.062568 47 H 4.444752 8.478927 6.765419 3.927171 2.525940 48 H 3.092320 7.761385 5.618398 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730961 2.467678 0.000000 39 H 6.296692 4.959805 4.299663 0.000000 40 H 4.747269 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751325 10.024766 7.301903 5.424901 42 H 11.084176 12.181402 13.848967 11.546660 9.480954 43 H 9.694809 11.092285 13.061761 11.508266 9.207597 44 H 6.002006 7.021943 8.978007 8.264036 6.083223 45 H 4.754678 5.406602 7.239355 6.639387 4.575148 46 H 5.824367 6.875286 8.441195 6.322159 3.977029 47 H 5.435227 7.019113 8.906701 7.513740 5.112045 48 H 6.733172 8.117073 9.917766 8.033317 5.644225 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423490 5.905081 4.471726 0.000000 45 H 4.544801 7.154030 6.047050 1.775758 0.000000 46 H 3.528896 6.471441 6.104487 4.764007 4.385181 47 H 4.924782 6.946335 6.032741 4.946494 4.832024 48 H 3.566283 5.209163 4.607172 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740529 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2707277493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2163660419 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000009 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(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000001199 -0.000000851 2 9 -0.000000039 -0.000000529 -0.000000393 3 9 0.000001065 0.000001091 0.000000622 4 8 0.000000422 0.000000364 0.000000082 5 7 -0.000000920 0.000000268 0.000000344 6 7 -0.000000878 0.000000565 0.000000586 7 7 -0.000000944 0.000000907 0.000000978 8 7 0.000000245 -0.000000392 -0.000000189 9 7 -0.000000266 0.000000513 0.000000632 10 6 -0.000000780 0.000000813 0.000000837 11 6 -0.000000738 0.000000455 0.000000658 12 6 -0.000000590 -0.000000158 -0.000000014 13 6 0.000000165 -0.000000054 -0.000000017 14 6 0.000000307 -0.000000354 -0.000000456 15 6 0.000000971 -0.000000386 -0.000000577 16 6 -0.000000131 -0.000000485 -0.000000574 17 6 -0.000000194 -0.000000974 -0.000000755 18 6 -0.000000253 -0.000000620 -0.000000270 19 6 -0.000000284 0.000000386 0.000000340 20 6 -0.000000299 -0.000000322 -0.000000119 21 6 -0.000000496 -0.000000469 -0.000000373 22 6 -0.000000750 -0.000000177 -0.000000065 23 6 -0.000000333 0.000000105 0.000000346 24 6 0.000000138 0.000000299 0.000000054 25 6 0.000000012 0.000000099 0.000000040 26 6 0.000000313 0.000000042 0.000000001 27 6 0.000000561 0.000000525 0.000000260 28 6 0.000000808 0.000000667 0.000000343 29 6 0.000000750 0.000000436 0.000000156 30 6 0.000000394 -0.000000016 -0.000000152 31 6 0.000000323 -0.000000120 -0.000000081 32 1 -0.000001102 0.000001082 0.000001188 33 1 -0.000000658 0.000000303 0.000000517 34 1 0.000000113 0.000000239 0.000000061 35 1 0.000000253 -0.000000698 -0.000000589 36 1 -0.000000369 -0.000001205 -0.000000974 37 1 -0.000000691 -0.000000811 -0.000000495 38 1 -0.000000789 -0.000000407 -0.000000133 39 1 0.000000393 0.000000606 0.000000419 40 1 0.000000421 0.000000217 0.000000020 41 1 0.000000669 0.000000733 0.000000427 42 1 0.000000840 0.000000564 0.000000253 43 1 0.000000305 -0.000000176 -0.000000249 44 1 -0.000000580 -0.000000383 -0.000000096 45 1 -0.000000663 -0.000000274 -0.000000020 46 1 0.000001087 -0.000000127 -0.000000382 47 1 0.000001103 -0.000000646 -0.000000827 48 1 0.000001128 -0.000000296 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000050 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 35 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 62 63 64 65 66 67 68 69 70 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 1.32D-11 DEPred=-7.99D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 ITU= 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00133 0.00212 0.00325 0.00403 0.00461 Eigenvalues --- 0.00772 0.00879 0.00985 0.01541 0.01588 Eigenvalues --- 0.01765 0.01814 0.01906 0.01986 0.02058 Eigenvalues --- 0.02100 0.02132 0.02158 0.02162 0.02176 Eigenvalues --- 0.02201 0.02211 0.02229 0.02242 0.02284 Eigenvalues --- 0.02331 0.02335 0.02405 0.02445 0.02538 Eigenvalues --- 0.02647 0.03310 0.03480 0.04052 0.04627 Eigenvalues --- 0.04989 0.05086 0.05367 0.05524 0.05563 Eigenvalues --- 0.05681 0.05738 0.05946 0.06656 0.07152 Eigenvalues --- 0.07546 0.08014 0.08794 0.09136 0.11381 Eigenvalues --- 0.13223 0.14321 0.14938 0.15191 0.15425 Eigenvalues --- 0.15683 0.15791 0.15900 0.15932 0.15979 Eigenvalues --- 0.16015 0.16055 0.16092 0.16598 0.18299 Eigenvalues --- 0.18977 0.19474 0.20001 0.20546 0.21475 Eigenvalues --- 0.22030 0.22365 0.22543 0.22887 0.23096 Eigenvalues --- 0.23416 0.23592 0.24023 0.24597 0.24919 Eigenvalues --- 0.25095 0.25460 0.26010 0.26543 0.27096 Eigenvalues --- 0.27961 0.29093 0.29509 0.30327 0.31461 Eigenvalues --- 0.32976 0.33594 0.36564 0.36823 0.37034 Eigenvalues --- 0.38291 0.40205 0.40648 0.42161 0.43444 Eigenvalues --- 0.44237 0.44715 0.45609 0.46051 0.46263 Eigenvalues --- 0.46548 0.46788 0.47062 0.47460 0.47897 Eigenvalues --- 0.48500 0.48846 0.49035 0.49605 0.49921 Eigenvalues --- 0.50577 0.50912 0.51596 0.51906 0.52652 Eigenvalues --- 0.53592 0.54560 0.55581 0.57575 0.59303 Eigenvalues --- 0.59717 0.61003 0.61404 0.63024 0.63151 Eigenvalues --- 0.64453 0.65813 0.65953 0.66892 0.70325 Eigenvalues --- 0.73956 0.77435 1.38032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.88472916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33420062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 0.00000 0.00000 2.53479 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93038 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 0.00000 0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55583 0.00000 0.00000 0.00000 0.00000 2.55583 D16 0.50356 0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 0.00000 0.00000 0.00000 0.00000 1.42501 D18 -0.71510 0.00000 0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 0.00000 0.00000 0.88130 D31 3.00776 0.00000 0.00000 0.00000 0.00000 3.00776 D32 -1.16145 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14560 0.00000 0.00000 0.00000 0.00000 -1.14560 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06753 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 -0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00000 -0.00000 -0.80060 D65 -1.81223 -0.00000 0.00000 -0.00000 -0.00000 -1.81223 D66 1.33120 0.00000 0.00000 -0.00000 -0.00000 1.33120 D67 0.27659 -0.00000 0.00000 -0.00000 -0.00000 0.27659 D68 -2.86317 0.00000 0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 -0.00000 -0.00000 2.84878 D74 -0.29227 -0.00000 0.00000 -0.00000 -0.00000 -0.29227 D75 -0.30745 -0.00000 0.00000 -0.00000 -0.00000 -0.30746 D76 2.83468 -0.00000 0.00000 -0.00000 -0.00000 2.83468 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12743 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09798 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.933725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959868 6.679551 2 9 0 -2.064870 10.775461 2.823051 3 9 0 2.419953 9.554923 0.018263 4 8 0 1.044854 8.400301 4.454235 5 7 0 1.092560 11.115114 5.123304 6 7 0 2.056459 10.808946 6.015565 7 7 0 2.800394 12.353831 4.535349 8 7 0 -0.522652 7.364123 6.467371 9 7 0 3.819496 4.317032 11.938810 10 6 0 3.054238 11.580016 5.621921 11 6 0 1.557300 12.026497 4.245358 12 6 0 -0.153847 10.397629 5.125033 13 6 0 -0.095301 9.165687 4.178130 14 6 0 -1.388808 8.304638 4.352357 15 6 0 -1.360943 7.081314 3.429144 16 6 0 -1.512523 7.859440 5.780979 17 6 0 -2.201509 7.289065 8.044138 18 6 0 -0.883914 7.042022 7.755055 19 6 0 3.024891 4.784670 11.230611 20 6 0 0.118505 6.472686 8.662163 21 6 0 -0.083093 6.450250 10.049402 22 6 0 0.864721 5.895771 10.894657 23 6 0 2.044316 5.357270 10.361276 24 6 0 2.261035 5.385455 8.977207 25 6 0 1.304642 5.938969 8.139586 26 6 0 0.032412 9.655124 2.744641 27 6 0 1.175279 9.360380 2.002063 28 6 0 1.310887 9.852733 0.711457 29 6 0 0.338010 10.644864 0.116707 30 6 0 -0.807303 10.946600 0.847592 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000601 11.588781 6.144557 33 1 0 0.960604 12.413024 3.431088 34 1 0 0.909678 8.007572 5.336197 35 1 0 -2.252717 8.928877 4.106256 36 1 0 -2.738885 7.090522 8.960614 37 1 0 -0.979772 6.890250 10.475558 38 1 0 0.707538 5.883428 11.968451 39 1 0 3.177438 4.971013 8.569305 40 1 0 1.464462 5.958270 7.066825 41 1 0 1.957818 8.757775 2.446326 42 1 0 0.481257 11.014238 -0.893019 43 1 0 -1.600145 11.560977 0.433740 44 1 0 -0.963098 11.069055 4.832436 45 1 0 -0.321218 10.070216 6.152901 46 1 0 -0.468327 6.485587 3.631274 47 1 0 -2.245122 6.457312 3.585025 48 1 0 -1.336910 7.394329 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865285 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395425 3.921211 5.500692 2.796451 0.000000 6 N 5.840054 5.213311 6.137779 3.043463 1.348691 7 N 7.584623 5.393886 5.327540 4.326533 2.190161 8 N 2.554907 5.224628 7.419537 2.753808 4.299460 9 N 9.349281 12.626723 13.095559 8.966080 10.005059 10 C 7.131220 5.889503 5.992020 3.938490 2.076760 11 C 6.573737 4.087562 4.972040 3.668177 1.348107 12 C 4.055703 3.015607 5.780458 2.424082 1.438165 13 C 4.017100 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903748 2.437671 3.827574 15 C 3.743947 3.809145 5.661098 2.928891 5.016114 16 C 1.739058 4.190180 7.179688 2.931375 4.221186 17 C 1.716554 6.279600 9.534500 4.965997 5.832736 18 C 2.543372 6.297451 8.779986 4.057152 5.236663 19 C 8.189621 11.510096 12.199919 7.931747 9.005977 20 C 3.981884 7.574710 9.461177 4.720221 5.918146 21 C 4.704449 8.651881 10.794813 6.031655 6.885459 22 C 6.078540 9.876472 11.580332 6.912609 7.784726 23 C 6.764179 10.152194 11.168676 6.719532 7.841872 24 C 6.290060 9.254148 9.882935 5.570069 7.003349 25 C 4.972819 7.937935 8.959628 4.439308 5.994615 26 C 5.247965 2.379054 3.625400 2.349963 2.985552 27 C 6.423165 3.629744 2.350004 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594090 29 C 7.836419 3.621489 2.352051 4.934758 5.084929 30 C 6.908814 2.348020 3.611056 4.787692 4.681836 31 C 5.576034 1.357955 4.070969 3.677107 3.674018 32 H 7.901671 6.963033 6.645789 4.664765 3.118336 33 H 6.786316 3.493539 4.684636 4.141964 2.136721 34 H 4.132463 4.777557 5.740701 0.974868 3.120190 35 H 2.848922 2.256496 6.239989 3.357746 4.123699 36 H 2.454828 7.190463 10.613789 6.028239 6.752944 37 H 4.430261 8.650617 11.314311 6.529602 7.126757 38 H 6.783471 10.735762 12.618210 7.931701 8.624083 39 H 7.116258 9.705300 9.731718 5.765565 7.346537 40 H 4.906162 7.326058 7.970641 3.600725 5.523461 41 H 6.566394 4.516082 2.597018 2.234499 3.670412 42 H 8.875732 4.510981 2.592022 5.978581 6.048141 43 H 7.343861 2.557696 4.511990 5.757626 5.425999 44 H 4.149689 2.310352 6.075680 3.361124 2.076646 45 H 3.449114 3.824342 6.738941 2.745949 2.037314 46 H 4.226704 4.648138 5.551291 2.575483 5.108330 47 H 3.521459 4.388565 6.639270 3.918504 5.933088 48 H 4.641976 3.486614 4.936555 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326979 6.298613 0.000000 9 N 8.963151 10.974512 7.620738 0.000000 10 C 1.321010 1.357889 5.593093 9.656068 0.000000 11 C 2.205725 1.317773 5.567879 11.123964 2.082089 12 C 2.418198 3.591934 3.337672 9.959351 3.454960 13 C 3.272085 4.321679 2.944298 9.953052 4.222928 14 C 4.572492 5.829139 2.471453 10.029043 5.663970 15 C 5.680092 6.807338 3.164417 10.338888 6.673861 16 C 4.635973 6.352353 1.302427 8.882452 5.892648 17 C 5.885147 7.936150 2.304427 7.762342 7.204323 18 C 5.085404 7.221907 1.375641 6.859405 6.375946 19 C 8.026610 10.107874 6.475113 1.162596 8.811072 20 C 5.437215 7.668832 2.454150 5.392643 6.629210 21 C 6.312507 8.577385 3.722811 4.832254 7.467257 22 C 7.026028 9.267910 4.866387 3.509041 8.056449 23 C 6.971810 9.135915 5.077330 2.592676 7.886951 24 C 6.182834 8.281260 4.238315 3.513036 7.089408 25 C 5.365945 7.508545 2.857686 4.836246 6.420369 26 C 4.015845 4.260443 4.406302 11.285830 4.595148 27 C 4.356951 4.244913 5.177547 11.452781 4.643345 28 C 5.440936 4.805858 6.533421 12.766775 5.489575 29 C 6.146260 5.339317 7.199649 13.853675 6.209653 30 C 5.909994 5.347460 6.670614 13.724924 6.173082 31 C 4.915333 4.834077 5.335647 12.505323 5.420483 32 H 2.098683 2.148337 6.197723 9.299704 1.081124 33 H 3.233185 2.146561 6.075398 12.087170 3.142762 34 H 3.102313 4.806883 1.935239 8.104420 4.176498 35 H 5.074359 6.119506 3.319103 10.931138 6.122871 36 H 6.745021 8.830005 3.347059 7.718436 8.053738 37 H 6.668315 8.912152 4.061906 5.638753 7.862884 38 H 7.843288 10.074579 5.828182 3.484072 8.845143 39 H 6.469903 8.421458 4.882188 3.491918 7.237484 40 H 4.998467 7.006874 2.506868 5.654740 6.018237 41 H 4.117827 4.243296 4.925830 10.643932 4.387663 42 H 7.088860 6.053106 8.276867 14.854368 7.027431 43 H 6.715137 6.067665 7.428275 14.636047 6.969998 44 H 3.253487 3.987829 4.073515 10.907042 4.125938 45 H 2.493578 4.192353 2.731741 9.149939 3.735658 46 H 5.545342 6.777770 2.969549 9.597042 6.505717 47 H 6.583907 7.818521 3.478092 10.542586 7.646846 48 H 6.031347 6.808137 4.165807 11.286733 6.877431 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550968 1.532847 0.000000 16 C 5.398732 2.952740 2.506776 1.501489 2.481851 17 C 7.141613 4.730462 4.785796 3.914220 4.695517 18 C 6.566771 4.325519 4.233941 3.664351 4.352310 19 C 10.168168 8.881879 8.869408 8.898387 9.239751 20 C 7.240381 5.290619 5.234933 4.919601 5.472082 21 C 8.214155 6.311594 6.468816 6.131881 6.771924 22 C 9.070758 7.388692 7.531648 7.326849 7.879910 23 C 9.062021 7.593115 7.570555 7.521996 7.913443 24 C 8.184686 6.767037 6.547795 6.575121 6.839274 25 C 7.230964 5.576233 5.297611 5.214802 5.531596 26 C 3.193876 2.500454 1.520115 2.535435 3.005741 27 C 3.505210 3.549000 2.527359 3.634971 3.696367 28 C 4.156251 4.682094 3.803579 4.789687 4.712246 29 C 4.521210 5.038490 4.344063 5.138024 5.153404 30 C 4.278123 4.361751 3.843316 4.427357 4.680958 31 C 3.628869 3.091629 2.556940 3.118300 3.634093 32 H 3.125424 4.440463 5.149236 6.560740 7.512449 33 H 1.080964 2.858892 3.495455 4.821546 5.815214 34 H 4.214392 2.624509 1.921544 2.517782 3.106529 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065649 5.686041 5.845255 4.953062 5.700524 37 H 8.463638 6.450735 6.754074 6.297730 7.059302 38 H 9.904825 8.243323 8.491577 8.262071 8.867542 39 H 8.432154 7.239381 6.898444 7.053106 7.174366 40 H 6.692733 5.108561 4.589656 4.584204 4.740977 41 H 3.752529 3.784669 2.716769 3.877911 3.845859 42 H 5.346537 6.082805 5.428270 6.192983 6.127209 43 H 4.971378 5.045134 4.692805 5.099408 5.394167 44 H 2.759305 1.091473 2.191802 2.837905 4.246126 45 H 3.315808 1.091662 2.183789 2.738426 4.175334 46 H 5.931437 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175933 1.093366 48 H 5.771085 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145799 3.758319 2.480799 3.721035 1.401735 26 C 3.851059 6.218786 5.724701 10.231712 6.719553 27 C 4.874147 7.224937 6.535440 10.465385 7.335700 28 C 6.135545 8.525111 7.894904 11.801511 8.721251 29 C 6.577769 8.975227 8.533342 12.848349 9.512102 30 C 5.862269 8.192170 7.935026 12.667366 9.052102 31 C 4.509424 6.819349 6.573064 11.425797 7.716599 32 H 6.665937 7.782168 6.864780 8.550782 6.898075 33 H 5.689769 7.585126 7.137688 11.103405 7.959956 34 H 2.467150 4.186726 3.162298 7.043106 3.747517 35 H 2.120444 4.265972 4.329847 9.786932 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823093 2.750182 2.726420 4.587036 2.160781 38 H 6.864263 5.083169 4.650566 2.668670 3.409652 39 H 6.173613 5.880666 4.631054 2.672180 3.408917 40 H 3.759027 4.020633 2.676386 4.598846 2.149727 41 H 4.895935 7.126893 6.261138 9.699890 6.873233 42 H 7.646578 10.047235 9.614124 13.865785 10.585783 43 H 6.504000 8.748087 8.633399 13.560299 9.826057 44 H 3.391641 5.112437 4.976441 9.814998 6.079744 45 H 2.538714 3.853190 3.471813 8.057083 4.408172 46 H 2.756637 4.808624 4.181854 8.534964 5.065016 47 H 2.706451 4.536232 4.425372 9.435346 5.600384 48 H 3.435117 5.728707 5.403585 10.204559 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977724 9.013780 8.973987 7.876656 6.673365 27 C 8.649394 9.548727 9.308951 8.101329 7.027943 28 C 10.035800 10.934083 10.670807 9.443621 8.396111 29 C 10.790299 11.789636 11.654241 10.481787 9.351278 30 C 10.267178 11.368819 11.396602 10.316573 9.094496 31 C 8.909075 10.036489 10.125024 9.094804 7.838773 32 H 7.637333 8.050314 7.774284 7.037844 6.570290 33 H 8.969172 9.909018 9.949151 9.046396 8.012596 34 H 5.062128 5.946276 5.793352 4.686002 3.506295 35 H 6.794987 8.062291 8.387261 7.527016 6.153219 36 H 2.940856 4.260742 5.276839 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203460 8.986669 8.614949 7.356418 6.386354 42 H 11.869501 12.856713 12.692660 11.500964 10.393473 43 H 10.994631 12.149111 12.260670 11.226602 9.971199 44 H 7.023140 8.176449 8.499241 7.738053 6.511349 45 H 5.323869 6.427807 6.746706 6.049110 4.863902 46 H 6.429776 7.408214 7.271823 6.102353 4.875150 47 H 6.816347 7.963490 8.094872 7.108443 5.797717 48 H 7.826363 8.919512 8.902285 7.776706 6.499641 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571803 5.487119 6.306108 7.116216 7.182352 33 H 2.989777 3.377401 3.751557 3.807773 3.456928 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007739 5.056974 4.096257 36 H 7.272936 8.300263 9.595783 10.015754 9.188116 37 H 8.272613 9.085478 10.457586 11.096823 10.448993 38 H 9.988000 10.565835 11.951540 12.777780 12.312756 39 H 8.109179 8.148856 9.437212 10.568886 10.545646 40 H 5.865046 6.108175 7.455276 8.457967 8.289947 41 H 2.145090 1.082991 2.151098 3.407639 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861369 4.910287 3.989768 45 H 3.451607 4.469097 5.685101 6.099216 5.399132 46 H 3.329087 3.690556 4.798813 5.504720 5.269196 47 H 4.014898 4.757385 5.694864 6.019750 5.451107 48 H 2.667906 3.212604 3.980627 4.301513 3.905587 31 32 33 34 35 31 C 0.000000 32 H 6.463283 0.000000 33 H 3.023083 4.157388 0.000000 34 H 4.431250 4.799199 4.800004 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817529 8.578180 8.520029 5.223924 5.213512 37 H 9.068577 8.101721 9.159184 5.588512 6.807672 38 H 10.966560 8.792784 10.751103 6.967039 8.935993 39 H 9.400905 7.095904 9.311238 4.981607 8.066602 40 H 7.091139 6.243816 7.425382 2.739069 5.604186 41 H 3.370405 5.085712 3.914720 3.164294 4.529156 42 H 3.392303 7.889447 4.569932 6.930132 6.067627 43 H 2.136291 7.998910 4.033301 6.554386 4.565213 44 H 2.766997 5.160435 2.733251 3.624050 2.602079 45 H 4.082609 4.580855 3.813146 2.537048 3.036791 46 H 4.264396 7.233982 6.100526 2.668726 3.062568 47 H 4.444753 8.478929 6.765418 3.927171 2.525940 48 H 3.092322 7.761383 5.618398 3.761693 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330159 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296691 4.959805 4.299663 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202116 8.751323 10.024766 7.301911 5.424910 42 H 11.084176 12.181397 13.848965 11.546668 9.480962 43 H 9.694807 11.092279 13.061757 11.508272 9.207603 44 H 6.001999 7.021931 8.977998 8.264039 6.083228 45 H 4.754676 5.406593 7.239348 6.639388 4.575152 46 H 5.824367 6.875286 8.441195 6.322158 3.977028 47 H 5.435229 7.019116 8.906704 7.513740 5.112043 48 H 6.733173 8.117072 9.917766 8.033317 5.644224 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423492 5.905083 4.471727 0.000000 45 H 4.544800 7.154029 6.047050 1.775758 0.000000 46 H 3.528898 6.471446 6.104491 4.764007 4.385181 47 H 4.924781 6.946337 6.032742 4.946492 4.832025 48 H 3.566280 5.209166 4.607176 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2706437445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162820360 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 -0.000001116 -0.000000935 2 9 0.000000010 -0.000000524 -0.000000442 3 9 0.000001080 0.000001072 0.000000593 4 8 0.000000285 0.000000253 0.000000248 5 7 -0.000000710 0.000000330 0.000000337 6 7 -0.000000790 0.000000450 0.000000716 7 7 -0.000001067 0.000000856 0.000000893 8 7 0.000000017 -0.000000354 -0.000000283 9 7 -0.000000280 0.000000533 0.000000597 10 6 -0.000000984 0.000000789 0.000000926 11 6 -0.000000685 0.000000533 0.000000534 12 6 -0.000000574 -0.000000158 0.000000045 13 6 0.000000087 -0.000000059 -0.000000072 14 6 0.000000362 -0.000000414 -0.000000420 15 6 0.000000958 -0.000000353 -0.000000533 16 6 0.000000161 -0.000000614 -0.000000494 17 6 -0.000000224 -0.000001015 -0.000000729 18 6 -0.000000054 -0.000000550 -0.000000474 19 6 -0.000000378 0.000000398 0.000000312 20 6 -0.000000153 -0.000000330 -0.000000222 21 6 -0.000000522 -0.000000499 -0.000000328 22 6 -0.000000565 -0.000000265 -0.000000072 23 6 -0.000000246 0.000000130 0.000000167 24 6 0.000000043 0.000000326 0.000000205 25 6 0.000000083 0.000000106 0.000000079 26 6 0.000000330 0.000000126 0.000000011 27 6 0.000000608 0.000000531 0.000000304 28 6 0.000000797 0.000000665 0.000000355 29 6 0.000000684 0.000000438 0.000000152 30 6 0.000000395 0.000000018 -0.000000071 31 6 0.000000231 -0.000000137 -0.000000154 32 1 -0.000001102 0.000001075 0.000001183 33 1 -0.000000670 0.000000334 0.000000511 34 1 0.000000222 0.000000208 0.000000050 35 1 0.000000221 -0.000000695 -0.000000630 36 1 -0.000000453 -0.000001235 -0.000000863 37 1 -0.000000770 -0.000000803 -0.000000455 38 1 -0.000000830 -0.000000406 -0.000000095 39 1 0.000000312 0.000000634 0.000000443 40 1 0.000000385 0.000000224 0.000000095 41 1 0.000000699 0.000000743 0.000000430 42 1 0.000000838 0.000000554 0.000000224 43 1 0.000000324 -0.000000186 -0.000000254 44 1 -0.000000618 -0.000000336 -0.000000123 45 1 -0.000000647 -0.000000246 -0.000000051 46 1 0.000001080 -0.000000103 -0.000000373 47 1 0.000001112 -0.000000651 -0.000000821 48 1 0.000001123 -0.000000275 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 38 40 41 42 43 44 45 46 47 48 49 51 52 54 55 57 58 63 64 65 66 67 68 69 70 75 76 77 78 79 81 82 83 84 85 86 87 89 DE= 1.05D-11 DEPred=-1.93D-12 R=-5.41D+00 Trust test=-5.41D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 ITU= 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00048 0.00275 0.00368 0.00404 0.00442 Eigenvalues --- 0.00635 0.00793 0.00922 0.01292 0.01548 Eigenvalues --- 0.01636 0.01779 0.01892 0.01976 0.02068 Eigenvalues --- 0.02115 0.02152 0.02163 0.02168 0.02184 Eigenvalues --- 0.02193 0.02217 0.02230 0.02248 0.02282 Eigenvalues --- 0.02333 0.02347 0.02403 0.02510 0.02541 Eigenvalues --- 0.02691 0.03228 0.03391 0.04485 0.04562 Eigenvalues --- 0.04626 0.05042 0.05299 0.05451 0.05559 Eigenvalues --- 0.05586 0.05651 0.05737 0.06633 0.06945 Eigenvalues --- 0.07495 0.08184 0.08627 0.09021 0.10563 Eigenvalues --- 0.11858 0.13977 0.14878 0.15187 0.15345 Eigenvalues --- 0.15569 0.15643 0.15793 0.15929 0.15978 Eigenvalues --- 0.15998 0.16055 0.16089 0.16410 0.17705 Eigenvalues --- 0.18754 0.19177 0.19791 0.20164 0.21452 Eigenvalues --- 0.22041 0.22241 0.22545 0.22658 0.23157 Eigenvalues --- 0.23310 0.23618 0.23739 0.24173 0.24923 Eigenvalues --- 0.25037 0.25302 0.25900 0.26253 0.27226 Eigenvalues --- 0.28190 0.28815 0.29617 0.29982 0.31327 Eigenvalues --- 0.31766 0.32841 0.35058 0.35909 0.36957 Eigenvalues --- 0.37171 0.39560 0.39744 0.41933 0.43459 Eigenvalues --- 0.43646 0.43787 0.45012 0.45664 0.46232 Eigenvalues --- 0.46344 0.46747 0.46959 0.47610 0.48036 Eigenvalues --- 0.48210 0.48547 0.48688 0.49640 0.49836 Eigenvalues --- 0.50436 0.50807 0.51481 0.51740 0.52222 Eigenvalues --- 0.53402 0.54922 0.55663 0.56213 0.58762 Eigenvalues --- 0.59607 0.60624 0.61291 0.62662 0.63218 Eigenvalues --- 0.64665 0.64743 0.65977 0.67014 0.69914 Eigenvalues --- 0.73734 0.77284 1.38661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.39388988D-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= 4.83124045D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 0.00000 0.00000 3.28635 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 0.00000 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64889 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05094 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00001 0.00001 2.63510 R44 2.63868 -0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04973 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61954 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05045 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 -0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78327 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14819 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94111 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 -0.00000 0.00000 -0.00001 -0.00001 1.91934 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89995 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00001 0.00001 1.86862 A24 1.91484 0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89900 0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A29 1.89021 -0.00000 0.00000 -0.00001 -0.00001 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91550 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24384 A45 1.99046 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09368 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00001 -0.00001 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14224 D1 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00001 -0.00001 -3.14072 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 -0.00000 -0.00000 -3.10464 D5 1.18929 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 -0.00000 0.00000 0.00000 0.00000 -0.92879 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00001 0.00001 3.04807 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D12 -3.03822 -0.00000 0.00000 -0.00001 -0.00001 -3.03822 D13 0.10633 0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55583 -0.00000 0.00000 -0.00000 -0.00000 2.55583 D16 0.50357 0.00000 0.00000 -0.00001 -0.00001 0.50356 D17 1.42501 0.00000 0.00000 0.00001 0.00001 1.42502 D18 -0.71510 -0.00000 0.00000 0.00001 0.00001 -0.71509 D19 -2.76737 0.00000 0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01046 D25 -3.13423 0.00000 0.00000 -0.00001 -0.00001 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00001 -0.00001 -0.00715 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01400 0.00000 0.00000 0.00001 0.00001 0.01401 D29 -3.14046 0.00000 0.00000 0.00001 0.00001 -3.14045 D30 0.88130 0.00000 0.00000 0.00001 0.00001 0.88131 D31 3.00776 0.00000 0.00000 0.00001 0.00001 3.00777 D32 -1.16144 -0.00000 0.00000 0.00001 0.00001 -1.16144 D33 3.01113 -0.00000 0.00000 0.00001 0.00001 3.01114 D34 -1.14560 0.00000 0.00000 0.00001 0.00001 -1.14558 D35 0.96838 -0.00000 0.00000 0.00001 0.00001 0.96839 D36 -1.17290 0.00000 0.00000 0.00001 0.00001 -1.17289 D37 0.95356 0.00000 0.00000 0.00001 0.00001 0.95357 D38 3.06754 -0.00000 0.00000 0.00001 0.00001 3.06755 D39 -1.02053 -0.00000 0.00000 -0.00001 -0.00001 -1.02055 D40 1.09888 -0.00000 0.00000 -0.00001 -0.00001 1.09887 D41 -3.11900 0.00000 0.00000 -0.00001 -0.00001 -3.11901 D42 3.14064 -0.00000 0.00000 -0.00001 -0.00001 3.14063 D43 -1.02313 -0.00000 0.00000 -0.00001 -0.00001 -1.02314 D44 1.04217 -0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00001 -0.00001 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00001 0.00001 -0.04908 D49 3.13922 -0.00000 0.00000 0.00001 0.00001 3.13923 D50 2.02708 0.00000 0.00000 0.00001 0.00001 2.02709 D51 -1.06780 0.00000 0.00000 0.00001 0.00001 -1.06779 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15167 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99810 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 0.00000 0.00000 0.00000 0.00000 2.33916 D64 -0.80060 0.00000 0.00000 -0.00001 -0.00001 -0.80061 D65 -1.81223 0.00000 0.00000 0.00001 0.00001 -1.81222 D66 1.33120 0.00000 0.00000 -0.00000 -0.00000 1.33119 D67 0.27659 0.00000 0.00000 0.00000 0.00000 0.27659 D68 -2.86317 -0.00000 0.00000 -0.00001 -0.00001 -2.86318 D69 -0.01428 -0.00000 0.00000 -0.00001 -0.00001 -0.01429 D70 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D71 3.09600 -0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 0.00000 0.00000 0.00004 0.00004 2.84881 D74 -0.29227 0.00000 0.00000 0.00004 0.00004 -0.29223 D75 -0.30746 0.00000 0.00000 0.00004 0.00004 -0.30742 D76 2.83468 0.00000 0.00000 0.00004 0.00004 2.83473 D77 3.12862 -0.00000 0.00000 0.00001 0.00001 3.12863 D78 -0.03686 -0.00000 0.00000 0.00001 0.00001 -0.03685 D79 -0.01351 -0.00000 0.00000 0.00001 0.00001 -0.01350 D80 3.10419 -0.00000 0.00000 0.00001 0.00001 3.10420 D81 -3.13201 0.00000 0.00000 -0.00001 -0.00001 -3.13201 D82 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00312 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01011 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00001 -0.00001 -3.11092 D88 0.01945 -0.00000 0.00000 -0.00001 -0.00001 0.01944 D89 3.14119 -0.00000 0.00000 -0.00001 -0.00001 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00001 -0.00001 0.01071 D92 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12743 D93 3.13866 0.00000 0.00000 0.00001 0.00001 3.13867 D94 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00001 -0.00001 -3.09799 D102 0.02883 -0.00000 0.00000 -0.00001 -0.00001 0.02882 D103 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 D104 3.12606 -0.00000 0.00000 -0.00001 -0.00001 3.12605 D105 -0.03498 0.00000 0.00000 0.00001 0.00001 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13114 0.00000 0.00000 0.00001 0.00001 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D110 0.00224 0.00000 0.00000 0.00001 0.00001 0.00225 D111 0.01478 -0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 0.00001 0.00001 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13770 D117 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D118 3.14154 -0.00000 0.00000 -0.00001 -0.00001 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00001 0.00001 0.00145 D123 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.561297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998053 7.959883 6.679558 2 9 0 -2.064848 10.775488 2.823060 3 9 0 2.419933 9.554869 0.018238 4 8 0 1.044865 8.400310 4.454249 5 7 0 1.092573 11.115131 5.123291 6 7 0 2.056479 10.808971 6.015549 7 7 0 2.800395 12.353864 4.535330 8 7 0 -0.522656 7.364114 6.467380 9 7 0 3.819511 4.317046 11.938809 10 6 0 3.054248 11.580051 5.621902 11 6 0 1.557302 12.026522 4.245345 12 6 0 -0.153834 10.397640 5.125030 13 6 0 -0.095290 9.165693 4.178135 14 6 0 -1.388801 8.304652 4.352367 15 6 0 -1.360953 7.081327 3.429156 16 6 0 -1.512518 7.859449 5.780989 17 6 0 -2.201516 7.289059 8.044139 18 6 0 -0.883922 7.042010 7.755060 19 6 0 3.024894 4.784668 11.230612 20 6 0 0.118492 6.472667 8.662167 21 6 0 -0.083124 6.450186 10.049403 22 6 0 0.864694 5.895710 10.894656 23 6 0 2.044312 5.357257 10.361276 24 6 0 2.261046 5.385484 8.977211 25 6 0 1.304650 5.938996 8.139593 26 6 0 0.032419 9.655122 2.744643 27 6 0 1.175282 9.360365 2.002059 28 6 0 1.310879 9.852699 0.711442 29 6 0 0.338001 10.644831 0.116694 30 6 0 -0.807299 10.946592 0.847590 31 6 0 -0.939691 10.451107 2.135428 32 1 0 4.000615 11.588825 6.144535 33 1 0 0.960597 12.413050 3.431080 34 1 0 0.909684 8.007590 5.336215 35 1 0 -2.252703 8.928900 4.106266 36 1 0 -2.738898 7.090517 8.960614 37 1 0 -0.979825 6.890142 10.475564 38 1 0 0.707497 5.883332 11.968450 39 1 0 3.177467 4.971079 8.569310 40 1 0 1.464485 5.958329 7.066835 41 1 0 1.957825 8.757762 2.446324 42 1 0 0.481241 11.014193 -0.893038 43 1 0 -1.600136 11.560976 0.433739 44 1 0 -0.963091 11.069063 4.832438 45 1 0 -0.321193 10.070225 6.152900 46 1 0 -0.468341 6.485592 3.631285 47 1 0 -2.245137 6.457333 3.585042 48 1 0 -1.336920 7.394340 2.382039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865293 0.000000 3 F 8.733369 5.428646 0.000000 4 O 4.635856 4.239405 4.785605 0.000000 5 N 5.395441 3.921189 5.500715 2.796453 0.000000 6 N 5.840077 5.213295 6.137802 3.043463 1.348693 7 N 7.584641 5.393860 5.327593 4.326552 2.190163 8 N 2.554907 5.224643 7.419547 2.753819 4.299497 9 N 9.349286 12.626718 13.095557 8.966066 10.005071 10 C 7.131241 5.889481 5.992059 3.938500 2.076760 11 C 6.573752 4.087536 4.972086 3.668194 1.348109 12 C 4.055712 3.015594 5.780473 2.424078 1.438168 13 C 4.017104 2.882156 4.876735 1.400716 2.470759 14 C 2.850329 2.983429 5.903742 2.437675 3.827576 15 C 3.743938 3.809153 5.661084 2.928906 5.016120 16 C 1.739059 4.190190 7.179688 2.931378 4.221200 17 C 1.716554 6.279612 9.534505 4.966002 5.832770 18 C 2.543373 6.297465 8.779996 4.057160 5.236703 19 C 8.189626 11.510097 12.199923 7.931739 9.005998 20 C 3.981884 7.574722 9.461189 4.720227 5.918188 21 C 4.704450 8.651907 10.794843 6.031674 6.885533 22 C 6.078542 9.876493 11.580357 6.912620 7.784789 23 C 6.764181 10.152197 11.168682 6.719526 7.841901 24 C 6.290061 9.254138 9.882925 5.570050 7.003349 25 C 4.972820 7.937927 8.959620 4.439292 5.994617 26 C 5.247967 2.379054 3.625404 2.349969 2.985552 27 C 6.423167 3.629746 2.350007 2.636655 3.581639 28 C 7.600529 4.087297 1.341357 4.023531 4.594105 29 C 7.836414 3.621487 2.352053 4.934766 5.084936 30 C 6.908812 2.348018 3.611059 4.787698 4.681831 31 C 5.576036 1.357954 4.070972 3.677114 3.674011 32 H 7.901698 6.963013 6.645829 4.664778 3.118338 33 H 6.786326 3.493511 4.684694 4.141988 2.136724 34 H 4.132463 4.777556 5.740715 0.974868 3.120192 35 H 2.848924 2.256501 6.239979 3.357746 4.123691 36 H 2.454827 7.190474 10.613796 6.028246 6.752980 37 H 4.430265 8.650664 11.314362 6.529640 7.126864 38 H 6.783476 10.735792 12.618248 7.931721 8.624164 39 H 7.116260 9.705277 9.731691 5.765530 7.346510 40 H 4.906164 7.326038 7.970614 3.600688 5.523431 41 H 6.566400 4.516087 2.597022 2.234509 3.670422 42 H 8.875726 4.510980 2.592022 5.978590 6.048151 43 H 7.343861 2.557695 4.511991 5.757633 5.425989 44 H 4.149689 2.310336 6.075702 3.361124 2.076649 45 H 3.449129 3.824338 6.738950 2.745932 2.037316 46 H 4.226694 4.648147 5.551279 2.575501 5.108343 47 H 3.521444 4.388574 6.639255 3.918520 5.933094 48 H 4.641968 3.486623 4.936536 3.313447 5.221225 6 7 8 9 10 6 N 0.000000 7 N 2.265205 0.000000 8 N 4.327023 6.298658 0.000000 9 N 8.963168 10.974540 7.620733 0.000000 10 C 1.321009 1.357891 5.593139 9.656095 0.000000 11 C 2.205727 1.317772 5.567919 11.123983 2.082089 12 C 2.418202 3.591939 3.337696 9.959351 3.454963 13 C 3.272089 4.321691 2.944312 9.953045 4.222935 14 C 4.572498 5.829147 2.471456 10.029038 5.663977 15 C 5.680106 6.807355 3.164414 10.338890 6.673878 16 C 4.635993 6.352373 1.302427 8.882448 5.892668 17 C 5.885192 7.936190 2.304425 7.762350 7.204367 18 C 5.085455 7.221956 1.375640 6.859407 6.375999 19 C 8.026639 10.107914 6.475109 1.162595 8.811113 20 C 5.437270 7.668889 2.454147 5.392645 6.629271 21 C 6.312598 8.577476 3.722814 4.832256 7.467355 22 C 7.026106 9.267994 4.866387 3.509042 8.056538 23 C 6.971849 9.135963 5.077324 2.592678 7.887002 24 C 6.182839 8.281276 4.238305 3.513037 7.089424 25 C 5.365955 7.508562 2.857675 4.836247 6.420386 26 C 4.015845 4.260453 4.406314 11.285823 4.595152 27 C 4.356957 4.244937 5.177558 11.452773 4.643359 28 C 5.440949 4.805893 6.533431 12.766771 5.489599 29 C 6.146267 5.339337 7.199656 13.853670 6.209666 30 C 5.909989 5.347457 6.670623 13.724919 6.173077 31 C 4.915328 4.834073 5.335659 12.505319 5.420477 32 H 2.098684 2.148337 6.197774 9.299741 1.081126 33 H 3.233189 2.146562 6.075436 12.087189 3.142764 34 H 3.102317 4.806902 1.935250 8.104409 4.176511 35 H 5.074355 6.119500 3.319108 10.931135 6.122866 36 H 6.745069 8.830047 3.347058 7.718453 8.053785 37 H 6.668440 8.912278 4.061919 5.638753 7.863016 38 H 7.843385 10.074684 5.828187 3.484072 8.845253 39 H 6.469876 8.421442 4.882176 3.491920 7.237465 40 H 4.998439 7.006857 2.506852 5.654740 6.018217 41 H 4.117834 4.243326 4.925843 10.643923 4.387682 42 H 7.088869 6.053129 8.276874 14.854364 7.027447 43 H 6.715129 6.067652 7.428286 14.636042 6.969985 44 H 3.253491 3.987833 4.073532 10.907040 4.125939 45 H 2.493578 4.192356 2.731762 9.149931 3.735657 46 H 5.545362 6.777798 2.969543 9.597042 6.505743 47 H 6.583921 7.818537 3.478083 10.542590 7.646863 48 H 6.031357 6.808151 4.165807 11.286734 6.877445 11 12 13 14 15 11 C 0.000000 12 C 2.520931 0.000000 13 C 3.304531 1.554906 0.000000 14 C 4.747978 2.550049 1.563623 0.000000 15 C 5.799770 3.915490 2.550971 1.532846 0.000000 16 C 5.398750 2.952747 2.506780 1.501490 2.481847 17 C 7.141647 4.730484 4.785805 3.914220 4.695505 18 C 6.566814 4.325545 4.233954 3.664353 4.352304 19 C 10.168198 8.881886 8.869407 8.898384 9.239752 20 C 7.240428 5.290644 5.234944 4.919601 5.472077 21 C 8.214233 6.311644 6.468842 6.131888 6.771917 22 C 9.070827 7.388732 7.531668 7.326853 7.879903 23 C 9.062058 7.593127 7.570556 7.521993 7.913439 24 C 8.184694 6.767027 6.547781 6.575112 6.839274 25 C 7.230974 5.576224 5.297599 5.214794 5.531598 26 C 3.193887 2.500453 1.520115 2.535432 3.005739 27 C 3.505234 3.549006 2.527362 3.634969 3.696364 28 C 4.156284 4.682104 3.803583 4.789682 4.712234 29 C 4.521230 5.038496 4.344064 5.138017 5.153389 30 C 4.278122 4.361750 3.843317 4.427353 4.680950 31 C 3.628864 3.091627 2.556943 3.118300 3.634091 32 H 3.125425 4.440469 5.149247 6.560752 7.512472 33 H 1.080966 2.858899 3.495471 4.821554 5.815228 34 H 4.214407 2.624502 1.921543 2.517783 3.106546 35 H 4.912306 2.756870 2.171559 1.093883 2.160376 36 H 8.065684 5.686064 5.845265 4.953062 5.700513 37 H 8.463749 6.450815 6.754120 6.297748 7.059297 38 H 9.904913 8.243376 8.491606 8.262080 8.867537 39 H 8.432134 7.239350 6.898416 7.053092 7.174370 40 H 6.692712 5.108527 4.589627 4.584191 4.740984 41 H 3.752557 3.784676 2.716773 3.877913 3.845865 42 H 5.346559 6.082813 5.428272 6.192976 6.127192 43 H 4.971367 5.045132 4.692807 5.099408 5.394163 44 H 2.759309 1.091474 2.191804 2.837898 4.246120 45 H 3.315812 1.091662 2.183783 2.738422 4.175332 46 H 5.931459 4.199323 2.760644 2.162449 1.092022 47 H 6.775723 4.719230 3.508392 2.175934 1.093367 48 H 5.771096 4.235978 2.811636 2.171072 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227172 1.371369 0.000000 19 C 7.729216 6.613694 5.696832 0.000000 20 C 3.589505 2.535920 1.466911 4.230062 0.000000 21 C 4.716837 3.035190 2.501108 3.718734 1.401991 22 C 5.971348 4.412314 3.772098 2.452294 2.423572 23 C 6.315934 5.208458 4.266767 1.430086 2.799981 24 C 5.529568 4.940515 3.758798 2.454029 2.423171 25 C 4.145791 3.758322 2.480797 3.721037 1.401735 26 C 3.851061 6.218793 5.724711 10.231711 6.719563 27 C 4.874149 7.224944 6.535451 10.465384 7.335710 28 C 6.135545 8.525116 7.894914 11.801514 8.721263 29 C 6.577767 8.975230 8.533350 12.848350 9.512111 30 C 5.862270 8.192174 7.935035 12.667366 9.052111 31 C 4.509428 6.819357 6.573076 11.425798 7.716610 32 H 6.665962 7.782218 6.864840 8.550835 6.898146 33 H 5.689785 7.585154 7.137726 11.103434 7.959998 34 H 2.467150 4.186730 3.162306 7.043100 3.747523 35 H 2.120447 4.265975 4.329851 9.786930 5.693143 36 H 3.493606 1.080798 2.212837 6.609927 2.938620 37 H 4.823106 2.750180 2.726426 4.587035 2.160785 38 H 6.864268 5.083172 4.650570 2.668669 3.409655 39 H 6.173603 5.880672 4.631052 2.672183 3.408918 40 H 3.759016 4.020638 2.676385 4.598848 2.149727 41 H 4.895940 7.126903 6.261151 9.699888 6.873246 42 H 7.646576 10.047236 9.614131 13.865787 10.585792 43 H 6.504004 8.748093 8.633410 13.560300 9.826067 44 H 3.391642 5.112451 4.976459 9.815003 6.079761 45 H 2.538720 3.853218 3.471839 8.057082 4.408193 46 H 2.756631 4.808611 4.181845 8.534964 5.065009 47 H 2.706445 4.536212 4.425359 9.435348 5.600373 48 H 3.435116 5.728699 5.403582 10.204561 6.512120 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788964 2.426257 1.401216 0.000000 25 C 2.415493 2.790306 2.412757 1.386605 0.000000 26 C 7.977750 9.013799 8.973988 7.876642 6.673354 27 C 8.649421 9.548748 9.308952 8.101315 7.027932 28 C 10.035828 10.934106 10.670811 9.443610 8.396102 29 C 10.790325 11.789657 11.654244 10.481775 9.351268 30 C 10.267204 11.368839 11.396603 10.316560 9.094485 31 C 8.909102 10.036510 10.125027 9.094793 7.838764 32 H 7.637443 8.050417 7.774347 7.037869 6.570316 33 H 8.969243 9.909081 9.949185 9.046404 8.012606 34 H 5.062145 5.946287 5.793348 4.685987 3.506281 35 H 6.794996 8.062298 8.387259 7.527007 6.153212 36 H 2.940854 4.260747 5.276850 5.282695 4.283732 37 H 1.085931 2.137003 3.392374 3.874571 3.402979 38 H 2.151545 1.085310 2.155652 3.407180 3.875543 39 H 3.874260 3.407506 2.155068 1.085330 2.151503 40 H 3.395988 3.875034 3.398651 2.147603 1.084772 41 H 8.203487 8.986689 8.614951 7.356405 6.386344 42 H 11.869528 12.856735 12.692663 11.500952 10.393462 43 H 10.994658 12.149132 12.260674 11.226591 9.971190 44 H 7.023183 8.176482 8.499249 7.738041 6.511337 45 H 5.323917 6.427842 6.746710 6.049090 4.863884 46 H 6.429766 7.408205 7.271818 6.102353 4.875151 47 H 6.816327 7.963475 8.094868 7.108448 5.797723 48 H 7.826359 8.919509 8.902283 7.776706 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409854 1.387973 0.000000 29 C 2.824716 2.430122 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391754 0.000000 31 C 1.396329 2.383405 2.729632 2.396938 1.386203 32 H 5.571808 5.487135 6.306133 7.116230 7.182349 33 H 2.989796 3.377437 3.751603 3.807805 3.456932 34 H 3.193776 3.607928 4.995389 5.875820 5.633251 35 H 2.757391 4.045360 5.007729 5.056961 4.096248 36 H 7.272943 8.300272 9.595789 10.015757 9.188120 37 H 8.272659 9.085525 10.457635 11.096870 10.449040 38 H 9.988030 10.565866 11.951575 12.777813 12.312787 39 H 8.109151 8.148825 9.437184 10.568857 10.545619 40 H 5.865018 6.108145 7.455248 8.457939 8.289920 41 H 2.145096 1.082993 2.151102 3.407644 3.872058 42 H 3.909123 3.405647 2.147493 1.084668 2.166724 43 H 3.411421 3.873663 3.386641 2.167075 1.085049 44 H 2.710933 3.937427 4.861387 4.910301 3.989773 45 H 3.451604 4.469096 5.685106 6.099221 5.399133 46 H 3.329087 3.690554 4.798803 5.504708 5.269191 47 H 4.014896 4.757384 5.694852 6.019733 5.451098 48 H 2.667904 3.212600 3.980611 4.301494 3.905577 31 32 33 34 35 31 C 0.000000 32 H 6.463278 0.000000 33 H 3.023083 4.157390 0.000000 34 H 4.431254 4.799217 4.800022 0.000000 35 H 2.815195 7.094627 4.787534 3.516003 0.000000 36 H 7.817537 8.578235 8.520057 5.223930 5.213514 37 H 9.068625 8.101865 9.159285 5.588545 6.807694 38 H 10.966591 8.792910 10.751184 6.967057 8.936006 39 H 9.400880 7.095891 9.311222 4.981580 8.066589 40 H 7.091114 6.243803 7.425365 2.739036 5.604172 41 H 3.370411 5.085732 3.914759 3.164305 4.529155 42 H 3.392303 7.889463 4.569965 6.930139 6.067615 43 H 2.136291 7.998899 4.033291 6.554390 4.565208 44 H 2.766999 5.160439 2.733255 3.624044 2.602062 45 H 4.082609 4.580856 3.813151 2.537025 3.036786 46 H 4.264396 7.234015 6.100550 2.668748 3.062566 47 H 4.444751 8.478953 6.765427 3.927187 2.525940 48 H 3.092319 7.761402 5.618410 3.761710 2.483242 36 37 38 39 40 36 H 0.000000 37 H 2.330142 0.000000 38 H 4.730963 2.467677 0.000000 39 H 6.296707 4.959807 4.299664 0.000000 40 H 4.747282 4.296785 4.960291 2.483224 0.000000 41 H 8.202127 8.751370 10.024796 7.301880 5.424880 42 H 11.084178 12.181446 13.849000 11.546640 9.480934 43 H 9.694812 11.092327 13.061790 11.508247 9.207579 44 H 6.002013 7.022003 8.978047 8.264008 6.083194 45 H 4.754705 5.406676 7.239398 6.639348 4.575108 46 H 5.824355 6.875276 8.441186 6.322163 3.977037 47 H 5.435209 7.019090 8.906686 7.513755 5.112063 48 H 6.733164 8.117073 9.917764 8.033318 5.644228 41 42 43 44 45 41 H 0.000000 42 H 4.292216 0.000000 43 H 4.956571 2.528130 0.000000 44 H 4.423505 5.905098 4.471729 0.000000 45 H 4.544797 7.154036 6.047052 1.775762 0.000000 46 H 3.528905 6.471433 6.104489 4.764006 4.385178 47 H 4.924789 6.946317 6.032736 4.946483 4.832023 48 H 3.566287 5.209145 4.607170 4.432583 4.734074 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772250 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343057 0.0740526 0.0660918 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2676388134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2132772548 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000042 -0.000009 0.000016 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000001178 -0.000000994 2 9 -0.000001023 -0.000000684 -0.000000130 3 9 0.000000335 0.000001416 0.000001081 4 8 -0.000000608 0.000000012 -0.000000421 5 7 -0.000001636 0.000000027 0.000000431 6 7 -0.000002509 0.000000689 -0.000000391 7 7 -0.000001398 0.000000463 0.000002025 8 7 0.000001393 0.000001313 -0.000001458 9 7 -0.000000039 0.000000025 0.000001085 10 6 0.000001600 0.000001765 0.000000547 11 6 -0.000001993 -0.000000473 0.000000706 12 6 0.000000862 0.000001185 0.000000408 13 6 0.000000628 0.000000866 0.000000106 14 6 0.000000432 -0.000001127 -0.000000370 15 6 0.000001417 -0.000000792 -0.000000932 16 6 -0.000000884 -0.000000434 -0.000000988 17 6 -0.000001366 -0.000000893 0.000000584 18 6 -0.000000923 -0.000001013 -0.000000519 19 6 -0.000001485 0.000001527 -0.000001401 20 6 -0.000000054 -0.000000463 0.000000896 21 6 -0.000001206 -0.000000315 0.000000043 22 6 -0.000000765 -0.000000391 0.000000843 23 6 0.000000417 -0.000000429 0.000002145 24 6 0.000001570 -0.000000092 -0.000000194 25 6 0.000000336 -0.000000170 -0.000001157 26 6 0.000002353 0.000000012 -0.000001677 27 6 -0.000000663 0.000000543 0.000000243 28 6 0.000000799 0.000000406 0.000001688 29 6 0.000001982 0.000000333 -0.000000273 30 6 0.000000140 0.000000118 -0.000001359 31 6 0.000001918 -0.000001020 0.000001230 32 1 -0.000002232 0.000000851 0.000000642 33 1 -0.000000002 -0.000000299 0.000001220 34 1 0.000000446 -0.000000171 -0.000000373 35 1 -0.000000315 -0.000000658 -0.000000149 36 1 0.000000076 -0.000001028 -0.000001562 37 1 -0.000000002 -0.000000884 -0.000001082 38 1 -0.000000728 -0.000000320 -0.000001468 39 1 -0.000000422 0.000000839 0.000000686 40 1 0.000000202 0.000000293 0.000000768 41 1 -0.000000589 0.000001326 -0.000000190 42 1 0.000000656 0.000000373 0.000000774 43 1 0.000000438 -0.000000438 -0.000000009 44 1 0.000000035 -0.000000875 0.000000376 45 1 -0.000000919 0.000000386 0.000000047 46 1 0.000000740 0.000000038 -0.000000630 47 1 0.000001653 -0.000000221 -0.000000859 48 1 0.000001165 -0.000000434 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000000958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002591 RMS 0.000000521 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 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= 1.21D-10 DEPred=-3.56D-12 R=-3.41D+01 Trust test=-3.41D+01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 ITU= 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00234 0.00311 0.00329 0.00382 0.00452 Eigenvalues --- 0.00693 0.00846 0.00884 0.01522 0.01588 Eigenvalues --- 0.01778 0.01868 0.01921 0.02032 0.02071 Eigenvalues --- 0.02116 0.02149 0.02163 0.02171 0.02179 Eigenvalues --- 0.02185 0.02211 0.02227 0.02276 0.02291 Eigenvalues --- 0.02322 0.02346 0.02374 0.02451 0.02514 Eigenvalues --- 0.02556 0.03357 0.03494 0.04583 0.04647 Eigenvalues --- 0.04916 0.05205 0.05294 0.05368 0.05552 Eigenvalues --- 0.05663 0.05740 0.05787 0.06674 0.07151 Eigenvalues --- 0.07608 0.08043 0.08597 0.09139 0.10721 Eigenvalues --- 0.12994 0.14067 0.14943 0.15146 0.15299 Eigenvalues --- 0.15665 0.15712 0.15877 0.15908 0.15979 Eigenvalues --- 0.15997 0.16043 0.16062 0.16709 0.18403 Eigenvalues --- 0.18637 0.19684 0.19902 0.21042 0.21556 Eigenvalues --- 0.22050 0.22089 0.22520 0.22624 0.22844 Eigenvalues --- 0.23359 0.23601 0.23838 0.24124 0.24727 Eigenvalues --- 0.24970 0.25521 0.25981 0.27026 0.27039 Eigenvalues --- 0.27957 0.29292 0.29603 0.29882 0.31092 Eigenvalues --- 0.32767 0.33988 0.34413 0.36623 0.37135 Eigenvalues --- 0.37574 0.39396 0.40058 0.40872 0.41962 Eigenvalues --- 0.43267 0.43643 0.44959 0.45779 0.46040 Eigenvalues --- 0.46432 0.46762 0.46917 0.47400 0.47614 Eigenvalues --- 0.48088 0.48503 0.48789 0.49472 0.49854 Eigenvalues --- 0.50441 0.50605 0.51399 0.51541 0.52185 Eigenvalues --- 0.52908 0.53883 0.54705 0.55510 0.58279 Eigenvalues --- 0.59699 0.60412 0.61117 0.62437 0.62937 Eigenvalues --- 0.63701 0.64594 0.65677 0.67099 0.70145 Eigenvalues --- 0.73339 0.77218 1.36766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.21556595D-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= 2.34441288D-03 Quartic linear search produced a step of -0.93578. Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 -0.00000 -0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 -0.00000 -0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 -0.00001 -0.00000 -0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64889 0.00000 0.00000 -0.00000 0.00000 2.64890 R35 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 -0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 -0.00000 2.64961 R38 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64791 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63510 -0.00000 -0.00001 -0.00000 -0.00001 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61954 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05045 -0.00000 -0.00000 0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78327 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 -0.00000 0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 0.00000 2.14363 A14 2.21139 -0.00000 -0.00000 0.00000 -0.00000 2.21139 A15 1.94111 -0.00000 -0.00000 0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 0.00000 1.85838 A18 1.93056 0.00000 -0.00000 0.00000 -0.00000 1.93056 A19 1.91934 0.00000 0.00001 0.00000 0.00001 1.91935 A20 1.89995 -0.00000 -0.00000 -0.00000 -0.00000 1.89994 A21 1.92147 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 -0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 -0.00000 -0.00000 -0.00000 -0.00001 1.86861 A24 1.91483 -0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 -0.00000 0.00000 1.93037 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 -0.00000 0.00000 -0.00000 1.91501 A29 1.89021 0.00000 0.00001 0.00000 0.00001 1.89021 A30 1.91550 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89462 -0.00000 -0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 -0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 -0.00000 0.00000 2.11199 A44 2.24384 0.00000 -0.00000 0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 0.00000 2.07655 A51 2.10785 0.00000 -0.00000 0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 -0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 0.00000 0.00000 -0.00000 0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 -0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 0.00000 -0.00000 0.00000 2.05352 A83 2.14433 -0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00001 0.00000 0.00001 3.14468 A85 3.14224 -0.00000 -0.00000 0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D2 -3.14072 0.00000 0.00001 -0.00000 0.00001 -3.14071 D3 0.00840 -0.00000 -0.00000 -0.00000 -0.00000 0.00840 D4 -3.10464 0.00000 0.00000 -0.00000 0.00000 -3.10463 D5 1.18929 0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92879 0.00000 -0.00000 0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 0.00000 0.01233 D9 3.04807 -0.00000 -0.00001 0.00000 -0.00001 3.04807 D10 -0.01516 -0.00000 -0.00000 0.00000 -0.00000 -0.01516 D11 3.12940 -0.00000 -0.00001 0.00000 -0.00001 3.12939 D12 -3.03822 -0.00000 0.00001 -0.00000 0.00000 -3.03822 D13 0.10633 -0.00000 0.00000 -0.00000 0.00000 0.10633 D14 -1.58724 -0.00000 -0.00000 0.00000 0.00000 -1.58724 D15 2.55583 -0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50356 0.00000 0.00001 0.00000 0.00001 0.50357 D17 1.42502 -0.00000 -0.00001 0.00000 -0.00001 1.42501 D18 -0.71509 -0.00000 -0.00001 0.00000 -0.00000 -0.71510 D19 -2.76737 0.00000 -0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 -0.00000 -0.00000 -3.13629 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 0.00000 0.00001 0.00000 0.00001 -3.13423 D26 -0.00715 0.00000 0.00001 0.00000 0.00001 -0.00714 D27 3.13278 -0.00000 -0.00000 0.00000 -0.00000 3.13278 D28 0.01401 -0.00000 -0.00001 -0.00000 -0.00001 0.01400 D29 -3.14045 -0.00000 -0.00001 0.00000 -0.00001 -3.14046 D30 0.88131 0.00000 -0.00001 0.00000 -0.00001 0.88131 D31 3.00777 -0.00000 -0.00001 0.00000 -0.00001 3.00777 D32 -1.16144 0.00000 -0.00000 0.00000 -0.00000 -1.16144 D33 3.01114 -0.00000 -0.00001 0.00000 -0.00001 3.01113 D34 -1.14558 -0.00000 -0.00001 0.00000 -0.00001 -1.14559 D35 0.96839 0.00000 -0.00001 0.00000 -0.00000 0.96839 D36 -1.17289 -0.00000 -0.00001 0.00000 -0.00001 -1.17290 D37 0.95357 -0.00000 -0.00001 0.00000 -0.00001 0.95356 D38 3.06755 0.00000 -0.00001 0.00000 -0.00001 3.06754 D39 -1.02055 0.00000 0.00001 -0.00000 0.00001 -1.02053 D40 1.09887 0.00000 0.00001 0.00000 0.00001 1.09888 D41 -3.11901 0.00000 0.00001 -0.00000 0.00001 -3.11900 D42 3.14063 0.00000 0.00001 -0.00000 0.00001 3.14064 D43 -1.02314 0.00000 0.00001 -0.00000 0.00001 -1.02313 D44 1.04217 -0.00000 0.00000 -0.00000 0.00000 1.04217 D45 1.04568 -0.00000 0.00001 -0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00001 -0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 0.00000 -1.05279 D48 -0.04908 -0.00000 -0.00001 0.00000 -0.00001 -0.04909 D49 3.13923 -0.00000 -0.00001 -0.00000 -0.00001 3.13922 D50 2.02709 0.00000 -0.00001 0.00000 -0.00001 2.02708 D51 -1.06779 -0.00000 -0.00001 0.00000 -0.00001 -1.06780 D52 -2.15167 0.00000 -0.00000 0.00000 -0.00000 -2.15167 D53 1.03663 0.00000 -0.00000 0.00000 -0.00000 1.03663 D54 0.99810 -0.00000 -0.00000 -0.00000 -0.00001 0.99809 D55 3.09734 -0.00000 -0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 -0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 -0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 0.00000 0.99879 D63 2.33916 0.00000 -0.00000 0.00000 -0.00000 2.33916 D64 -0.80061 0.00000 0.00001 0.00000 0.00001 -0.80060 D65 -1.81222 -0.00000 -0.00001 0.00000 -0.00001 -1.81223 D66 1.33119 -0.00000 0.00000 0.00000 0.00001 1.33120 D67 0.27659 0.00000 -0.00000 0.00000 -0.00000 0.27659 D68 -2.86318 0.00000 0.00001 0.00000 0.00001 -2.86317 D69 -0.01429 0.00000 0.00001 0.00000 0.00001 -0.01428 D70 3.14127 0.00000 0.00001 -0.00000 0.00001 3.14128 D71 3.09600 0.00000 -0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84881 -0.00000 -0.00003 0.00001 -0.00002 2.84879 D74 -0.29223 -0.00000 -0.00004 0.00001 -0.00003 -0.29226 D75 -0.30742 -0.00000 -0.00004 0.00001 -0.00002 -0.30744 D76 2.83473 -0.00000 -0.00004 0.00001 -0.00003 2.83470 D77 3.12863 -0.00000 -0.00001 0.00000 -0.00001 3.12862 D78 -0.03685 -0.00000 -0.00001 0.00000 -0.00001 -0.03686 D79 -0.01350 -0.00000 -0.00000 0.00000 -0.00000 -0.01351 D80 3.10420 -0.00000 -0.00001 0.00000 -0.00001 3.10419 D81 -3.13201 0.00000 0.00001 -0.00000 0.00001 -3.13201 D82 0.00312 0.00000 0.00001 -0.00000 0.00001 0.00312 D83 0.01011 0.00000 0.00000 -0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D87 -3.11092 0.00000 0.00001 -0.00000 0.00001 -3.11091 D88 0.01944 0.00000 0.00001 -0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00001 0.00000 0.00001 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D91 0.01071 0.00000 0.00001 -0.00000 0.00001 0.01072 D92 -3.12743 0.00000 0.00000 -0.00000 0.00000 -3.12743 D93 3.13867 -0.00000 -0.00001 0.00000 -0.00001 3.13866 D94 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 0.00000 -0.00000 0.00414 D101 -3.09799 0.00000 0.00001 -0.00000 0.00001 -3.09798 D102 0.02882 0.00000 0.00001 -0.00000 0.00001 0.02883 D103 -0.00076 0.00000 0.00001 0.00000 0.00001 -0.00075 D104 3.12605 0.00000 0.00001 0.00000 0.00001 3.12606 D105 -0.03497 -0.00000 -0.00001 0.00000 -0.00001 -0.03498 D106 3.09509 -0.00000 -0.00000 0.00000 -0.00000 3.09508 D107 -3.13112 -0.00000 -0.00001 -0.00000 -0.00001 -3.13113 D108 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D109 3.14143 -0.00000 -0.00001 -0.00000 -0.00001 3.14142 D110 0.00225 -0.00000 -0.00001 -0.00000 -0.00001 0.00224 D111 0.01479 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 -0.00001 -0.00000 -0.00001 -3.12440 D113 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D118 3.14154 0.00000 0.00001 0.00000 0.00001 3.14154 D119 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 -0.00000 0.00000 0.00201 D121 3.13170 0.00000 -0.00000 0.00000 -0.00000 3.13170 D122 0.00145 -0.00000 -0.00001 -0.00000 -0.00001 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.709954D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998055 7.959871 6.679553 2 9 0 -2.064865 10.775467 2.823053 3 9 0 2.419949 9.554910 0.018260 4 8 0 1.044855 8.400300 4.454236 5 7 0 1.092564 11.115116 5.123301 6 7 0 2.056466 10.808948 6.015559 7 7 0 2.800393 12.353836 4.535343 8 7 0 -0.522653 7.364124 6.467373 9 7 0 3.819498 4.317034 11.938808 10 6 0 3.054243 11.580021 5.621913 11 6 0 1.557299 12.026501 4.245355 12 6 0 -0.153843 10.397631 5.125034 13 6 0 -0.095299 9.165687 4.178131 14 6 0 -1.388808 8.304641 4.352359 15 6 0 -1.360947 7.081317 3.429146 16 6 0 -1.512523 7.859443 5.780981 17 6 0 -2.201511 7.289065 8.044139 18 6 0 -0.883916 7.042022 7.755056 19 6 0 3.024891 4.784671 11.230610 20 6 0 0.118502 6.472684 8.662164 21 6 0 -0.083103 6.450231 10.049401 22 6 0 0.864712 5.895752 10.894656 23 6 0 2.044316 5.357269 10.361276 24 6 0 2.261042 5.385471 8.977208 25 6 0 1.304648 5.938985 8.139588 26 6 0 0.032414 9.655123 2.744642 27 6 0 1.175279 9.360375 2.002063 28 6 0 1.310886 9.852725 0.711456 29 6 0 0.338010 10.644857 0.116705 30 6 0 -0.807301 10.946598 0.847592 31 6 0 -0.939697 10.451104 2.135428 32 1 0 4.000608 11.588786 6.144546 33 1 0 0.960600 12.413029 3.431088 34 1 0 0.909677 8.007571 5.336199 35 1 0 -2.252716 8.928882 4.106259 36 1 0 -2.738887 7.090523 8.960615 37 1 0 -0.979789 6.890216 10.475558 38 1 0 0.707523 5.883396 11.968449 39 1 0 3.177451 4.971043 8.569306 40 1 0 1.464473 5.958299 7.066829 41 1 0 1.957817 8.757769 2.446326 42 1 0 0.481256 11.014229 -0.893021 43 1 0 -1.600141 11.560977 0.433741 44 1 0 -0.963095 11.069056 4.832439 45 1 0 -0.321211 10.070218 6.152903 46 1 0 -0.468331 6.485589 3.631274 47 1 0 -2.245126 6.457317 3.585029 48 1 0 -1.336915 7.394333 2.382031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865286 0.000000 3 F 8.733369 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395429 3.921206 5.500694 2.796453 0.000000 6 N 5.840061 5.213307 6.137778 3.043464 1.348691 7 N 7.584628 5.393878 5.327547 4.326539 2.190161 8 N 2.554907 5.224628 7.419536 2.753809 4.299465 9 N 9.349282 12.626720 13.095555 8.966077 10.005060 10 C 7.131227 5.889497 5.992021 3.938494 2.076760 11 C 6.573740 4.087554 4.972048 3.668183 1.348107 12 C 4.055705 3.015606 5.780460 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903746 2.437671 3.827574 15 C 3.743945 3.809145 5.661093 2.928891 5.016114 16 C 1.739058 4.190181 7.179686 2.931375 4.221188 17 C 1.716554 6.279602 9.534499 4.965997 5.832742 18 C 2.543372 6.297452 8.779985 4.057152 5.236669 19 C 8.189622 11.510094 12.199915 7.931744 9.005978 20 C 3.981884 7.574711 9.461176 4.720221 5.918151 21 C 4.704449 8.651887 10.794818 6.031660 6.885477 22 C 6.078540 9.876477 11.580335 6.912612 7.784742 23 C 6.764180 10.152193 11.168673 6.719529 7.841875 24 C 6.290061 9.254142 9.882925 5.570061 7.003339 25 C 4.972820 7.937928 8.959619 4.439299 5.994605 26 C 5.247966 2.379054 3.625400 2.349963 2.985551 27 C 6.423164 3.629744 2.350004 2.636647 3.581632 28 C 7.600530 4.087296 1.341356 4.023520 4.594091 29 C 7.836418 3.621490 2.352051 4.934758 5.084928 30 C 6.908814 2.348020 3.611057 4.787692 4.681834 31 C 5.576034 1.357955 4.070969 3.677107 3.674015 32 H 7.901680 6.963028 6.645788 4.664768 3.118336 33 H 6.786316 3.493530 4.684649 4.141971 2.136721 34 H 4.132463 4.777556 5.740701 0.974868 3.120193 35 H 2.848922 2.256497 6.239987 3.357746 4.123698 36 H 2.454828 7.190464 10.613788 6.028239 6.752950 37 H 4.430261 8.650629 11.314322 6.529614 7.126786 38 H 6.783471 10.735769 12.618218 7.931708 8.624105 39 H 7.116259 9.705289 9.731703 5.765551 7.346519 40 H 4.906163 7.326047 7.970625 3.600707 5.523439 41 H 6.566393 4.516082 2.597018 2.234499 3.670414 42 H 8.875731 4.510981 2.592022 5.978581 6.048141 43 H 7.343861 2.557696 4.511990 5.757627 5.425996 44 H 4.149689 2.310351 6.075685 3.361124 2.076646 45 H 3.449119 3.824343 6.738942 2.745947 2.037314 46 H 4.226703 4.648138 5.551284 2.575483 5.108331 47 H 3.521456 4.388567 6.639265 3.918505 5.933089 48 H 4.641974 3.486614 4.936551 3.313432 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326986 6.298620 0.000000 9 N 8.963154 10.974519 7.620738 0.000000 10 C 1.321011 1.357890 5.593101 9.656074 0.000000 11 C 2.205725 1.317773 5.567884 11.123968 2.082089 12 C 2.418198 3.591934 3.337673 9.959348 3.454960 13 C 3.272085 4.321681 2.944298 9.953049 4.222928 14 C 4.572494 5.829140 2.471453 10.029042 5.663972 15 C 5.680094 6.807340 3.164418 10.338889 6.673863 16 C 4.635978 6.352357 1.302427 8.882452 5.892653 17 C 5.885157 7.936158 2.304427 7.762343 7.204334 18 C 5.085414 7.221916 1.375641 6.859406 6.375957 19 C 8.026614 10.107882 6.475112 1.162596 8.811080 20 C 5.437224 7.668842 2.454150 5.392643 6.629222 21 C 6.312532 8.577409 3.722812 4.832254 7.467284 22 C 7.026049 9.267932 4.866388 3.509040 8.056474 23 C 6.971815 9.135924 5.077329 2.592676 7.886961 24 C 6.182825 8.281255 4.238313 3.513036 7.089402 25 C 5.365936 7.508539 2.857683 4.836246 6.420362 26 C 4.015843 4.260443 4.406302 11.285827 4.595146 27 C 4.356949 4.244917 5.177546 11.452777 4.643345 28 C 5.440934 4.805861 6.533420 12.766771 5.489575 29 C 6.146258 5.339316 7.199648 13.853672 6.209650 30 C 5.909990 5.347456 6.670613 13.724921 6.173077 31 C 4.915329 4.834073 5.335647 12.505320 5.420478 32 H 2.098683 2.148337 6.197732 9.299713 1.081124 33 H 3.233185 2.146560 6.075402 12.087172 3.142762 34 H 3.102316 4.806891 1.935239 8.104417 4.176504 35 H 5.074359 6.119505 3.319103 10.931137 6.122871 36 H 6.745032 8.830013 3.347059 7.718439 8.053749 37 H 6.668351 8.912188 4.061910 5.638752 7.862923 38 H 7.843316 10.074610 5.828183 3.484072 8.845176 39 H 6.469882 8.421441 4.882185 3.491919 7.237465 40 H 4.998442 7.006854 2.506863 5.654740 6.018215 41 H 4.117826 4.243304 4.925830 10.643928 4.387665 42 H 7.088858 6.053105 8.276866 14.854364 7.027428 43 H 6.715133 6.067658 7.428275 14.636044 6.969992 44 H 3.253487 3.987828 4.073514 10.907038 4.125937 45 H 2.493578 4.192353 2.731742 9.149934 3.735658 46 H 5.545344 6.777774 2.969550 9.597043 6.505720 47 H 6.583910 7.818523 3.478091 10.542586 7.646849 48 H 6.031348 6.808138 4.165808 11.286734 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304521 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550969 1.532847 0.000000 16 C 5.398734 2.952741 2.506776 1.501489 2.481850 17 C 7.141618 4.730465 4.785797 3.914220 4.695515 18 C 6.566778 4.325521 4.233942 3.664351 4.352310 19 C 10.168172 8.881876 8.869405 8.898386 9.239751 20 C 7.240388 5.290620 5.234933 4.919600 5.472082 21 C 8.214174 6.311605 6.468822 6.131883 6.771923 22 C 9.070775 7.388701 7.531653 7.326851 7.879908 23 C 9.062027 7.593114 7.570553 7.521996 7.913443 24 C 8.184679 6.767027 6.547787 6.575119 6.839275 25 C 7.230957 5.576222 5.297603 5.214799 5.531598 26 C 3.193877 2.500455 1.520115 2.535434 3.005740 27 C 3.505215 3.549002 2.527359 3.634970 3.696364 28 C 4.156257 4.682096 3.803579 4.789685 4.712242 29 C 4.521212 5.038491 4.344063 5.138022 5.153400 30 C 4.278121 4.361752 3.843316 4.427356 4.680955 31 C 3.628865 3.091629 2.556940 3.118299 3.634092 32 H 3.125424 4.440463 5.149237 6.560742 7.512452 33 H 1.080964 2.858892 3.495457 4.821546 5.815215 34 H 4.214398 2.624509 1.921544 2.517782 3.106530 35 H 4.912312 2.756881 2.171564 1.093883 2.160377 36 H 8.065654 5.686044 5.845256 4.953062 5.700522 37 H 8.463668 6.450756 6.754086 6.297735 7.059300 38 H 9.904849 8.243336 8.491584 8.262073 8.867540 39 H 8.432137 7.239364 6.898431 7.053102 7.174368 40 H 6.692713 5.108540 4.589641 4.584199 4.740981 41 H 3.752537 3.784670 2.716769 3.877909 3.845857 42 H 5.346539 6.082806 5.428270 6.192982 6.127205 43 H 4.971373 5.045135 4.692805 5.099407 5.394165 44 H 2.759304 1.091473 2.191803 2.837903 4.246124 45 H 3.315808 1.091662 2.183789 2.738427 4.175335 46 H 5.931440 4.199320 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508390 2.175933 1.093366 48 H 5.771086 4.235980 2.811634 2.171071 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613688 5.696831 0.000000 20 C 3.589507 2.535921 1.466912 4.230059 0.000000 21 C 4.716835 3.035189 2.501107 3.718733 1.401990 22 C 5.971348 4.412311 3.772098 2.452293 2.423571 23 C 6.315938 5.208455 4.266768 1.430084 2.799980 24 C 5.529575 4.940513 3.758800 2.454027 2.423172 25 C 4.145797 3.758320 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724701 10.231709 6.719553 27 C 4.874146 7.224937 6.535440 10.465382 7.335699 28 C 6.135544 8.525111 7.894904 11.801508 8.721250 29 C 6.577767 8.975227 8.533342 12.848346 9.512101 30 C 5.862269 8.192170 7.935026 12.667364 9.052102 31 C 4.509424 6.819350 6.573065 11.425794 7.716599 32 H 6.665943 7.782180 6.864793 8.550793 6.898090 33 H 5.689770 7.585129 7.137692 11.103409 7.959961 34 H 2.467150 4.186726 3.162299 7.043103 3.747516 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493605 1.080797 2.212836 6.609915 2.938618 37 H 4.823096 2.750179 2.726420 4.587035 2.160781 38 H 6.864264 5.083168 4.650567 2.668670 3.409652 39 H 6.173611 5.880668 4.631054 2.672180 3.408917 40 H 3.759024 4.020636 2.676386 4.598846 2.149727 41 H 4.895934 7.126893 6.261138 9.699887 6.873233 42 H 7.646577 10.047234 9.614123 13.865782 10.585782 43 H 6.504000 8.748087 8.633400 13.560296 9.826057 44 H 3.391639 5.112437 4.976441 9.814995 6.079743 45 H 2.538716 3.853195 3.471816 8.057079 4.408173 46 H 2.756637 4.808623 4.181854 8.534965 5.065016 47 H 2.706450 4.536228 4.425370 9.435346 5.600382 48 H 3.435117 5.728706 5.403585 10.204560 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977730 9.013784 8.973985 7.876648 6.673357 27 C 8.649400 9.548731 9.308948 8.101320 7.027934 28 C 10.035805 10.934087 10.670804 9.443612 8.396103 29 C 10.790304 11.789640 11.654239 10.481779 9.351270 30 C 10.267184 11.368824 11.396600 10.316565 9.094488 31 C 8.909081 10.036494 10.125022 9.094797 7.838766 32 H 7.637364 8.050343 7.774297 7.037839 6.570285 33 H 8.969188 9.909032 9.949155 9.046389 8.012589 34 H 5.062134 5.946280 5.793350 4.685994 3.506286 35 H 6.794989 8.062293 8.387261 7.527013 6.153216 36 H 2.940854 4.260742 5.276841 5.282686 4.283725 37 H 1.085930 2.137004 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875033 3.398652 2.147604 1.084772 41 H 8.203465 8.986673 8.614947 7.356409 6.386345 42 H 11.869507 12.856717 12.692658 11.500956 10.393464 43 H 10.994638 12.149116 12.260669 11.226595 9.971192 44 H 7.023149 8.176455 8.499239 7.738042 6.511337 45 H 5.323880 6.427814 6.746703 6.049098 4.863889 46 H 6.429775 7.408213 7.271824 6.102356 4.875153 47 H 6.816342 7.963485 8.094871 7.108446 5.797721 48 H 7.826362 8.919512 8.902286 7.776708 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571800 5.487118 6.306106 7.116212 7.182347 33 H 2.989780 3.377410 3.751567 3.807779 3.456927 34 H 3.193772 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045364 5.007737 5.056972 4.096256 36 H 7.272936 8.300263 9.595783 10.015754 9.188116 37 H 8.272625 9.085490 10.457597 11.096835 10.449006 38 H 9.988008 10.565842 11.951548 12.777788 12.312764 39 H 8.109166 8.148841 9.437198 10.568872 10.545633 40 H 5.865032 6.108159 7.455260 8.457952 8.289933 41 H 2.145090 1.082991 2.151098 3.407639 3.872054 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710930 3.937419 4.861374 4.910292 3.989771 45 H 3.451607 4.469097 5.685102 6.099218 5.399134 46 H 3.329084 3.690552 4.798807 5.504715 5.269192 47 H 4.014897 4.757383 5.694860 6.019747 5.451105 48 H 2.667906 3.212602 3.980623 4.301509 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463278 0.000000 33 H 3.023080 4.157388 0.000000 34 H 4.431250 4.799206 4.800010 0.000000 35 H 2.815201 7.094629 4.787539 3.516006 0.000000 36 H 7.817530 8.578194 8.520031 5.223925 5.213511 37 H 9.068589 8.101764 9.159210 5.588522 6.807678 38 H 10.966567 8.792822 10.751124 6.967045 8.935996 39 H 9.400893 7.095884 9.311223 4.981595 8.066598 40 H 7.091125 6.243794 7.425364 2.739050 5.604180 41 H 3.370405 5.085713 3.914731 3.164294 4.529155 42 H 3.392303 7.889442 4.569938 6.930131 6.067625 43 H 2.136291 7.998904 4.033297 6.554386 4.565212 44 H 2.766999 5.160435 2.733249 3.624050 2.602076 45 H 4.082610 4.580855 3.813145 2.537046 3.036793 46 H 4.264394 7.233986 6.100529 2.668727 3.062568 47 H 4.444753 8.478932 6.765418 3.927171 2.525940 48 H 3.092321 7.761385 5.618399 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330150 0.000000 38 H 4.730958 2.467677 0.000000 39 H 6.296696 4.959805 4.299663 0.000000 40 H 4.747273 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751334 10.024773 7.301896 5.424893 42 H 11.084175 12.181410 13.848973 11.546654 9.480947 43 H 9.694807 11.092292 13.061766 11.508260 9.207590 44 H 6.001999 7.021949 8.978010 8.264022 6.083208 45 H 4.754681 5.406615 7.239361 6.639369 4.575129 46 H 5.824366 6.875284 8.441193 6.322162 3.977034 47 H 5.435226 7.019108 8.906697 7.513746 5.112052 48 H 6.733171 8.117072 9.917765 8.033319 5.644227 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423495 5.905087 4.471729 0.000000 45 H 4.544799 7.154031 6.047052 1.775758 0.000000 46 H 3.528894 6.471441 6.104488 4.764006 4.385181 47 H 4.924779 6.946333 6.032741 4.946491 4.832026 48 H 3.566279 5.209161 4.607173 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343066 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704944674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161327713 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000025 0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000030 0.000006 -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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000001125 -0.000000877 2 9 -0.000000001 -0.000000547 -0.000000441 3 9 0.000001123 0.000001056 0.000000574 4 8 0.000000301 0.000000336 0.000000090 5 7 -0.000000780 0.000000303 0.000000406 6 7 -0.000000786 0.000000434 0.000000646 7 7 -0.000000972 0.000000803 0.000000971 8 7 0.000000149 -0.000000297 -0.000000239 9 7 -0.000000372 0.000000572 0.000000509 10 6 -0.000000977 0.000000868 0.000000877 11 6 -0.000000706 0.000000515 0.000000572 12 6 -0.000000472 -0.000000161 0.000000054 13 6 0.000000122 -0.000000039 -0.000000053 14 6 0.000000328 -0.000000419 -0.000000483 15 6 0.000000969 -0.000000350 -0.000000536 16 6 0.000000115 -0.000000635 -0.000000541 17 6 -0.000000268 -0.000001019 -0.000000764 18 6 -0.000000124 -0.000000531 -0.000000416 19 6 -0.000000133 0.000000266 0.000000551 20 6 -0.000000174 -0.000000327 -0.000000266 21 6 -0.000000554 -0.000000433 -0.000000309 22 6 -0.000000615 -0.000000261 -0.000000039 23 6 -0.000000307 0.000000177 0.000000080 24 6 0.000000056 0.000000356 0.000000159 25 6 0.000000086 0.000000026 0.000000054 26 6 0.000000177 0.000000188 0.000000057 27 6 0.000000670 0.000000497 0.000000273 28 6 0.000000740 0.000000769 0.000000282 29 6 0.000000619 0.000000461 0.000000219 30 6 0.000000450 -0.000000050 -0.000000039 31 6 0.000000252 -0.000000050 -0.000000303 32 1 -0.000001134 0.000001063 0.000001162 33 1 -0.000000689 0.000000348 0.000000465 34 1 0.000000172 0.000000156 0.000000184 35 1 0.000000229 -0.000000693 -0.000000613 36 1 -0.000000441 -0.000001240 -0.000000900 37 1 -0.000000756 -0.000000788 -0.000000454 38 1 -0.000000819 -0.000000404 -0.000000068 39 1 0.000000343 0.000000601 0.000000434 40 1 0.000000396 0.000000217 0.000000089 41 1 0.000000721 0.000000693 0.000000440 42 1 0.000000844 0.000000538 0.000000266 43 1 0.000000365 -0.000000223 -0.000000224 44 1 -0.000000620 -0.000000365 -0.000000142 45 1 -0.000000682 -0.000000264 -0.000000028 46 1 0.000001096 -0.000000112 -0.000000364 47 1 0.000001106 -0.000000644 -0.000000814 48 1 0.000001129 -0.000000266 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000030 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 38 39 40 41 42 43 44 45 46 47 48 49 51 52 54 55 57 58 63 64 65 66 67 68 69 70 74 75 76 77 78 79 81 82 83 84 85 86 87 90 91 DE= -1.11D-10 DEPred=-1.71D-10 R= 6.46D-01 Trust test= 6.46D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00221 0.00279 0.00355 0.00390 0.00546 Eigenvalues --- 0.00642 0.00856 0.00909 0.01536 0.01574 Eigenvalues --- 0.01645 0.01864 0.01890 0.02042 0.02058 Eigenvalues --- 0.02100 0.02125 0.02154 0.02163 0.02182 Eigenvalues --- 0.02191 0.02219 0.02225 0.02276 0.02303 Eigenvalues --- 0.02334 0.02345 0.02383 0.02522 0.02544 Eigenvalues --- 0.02728 0.03417 0.03664 0.04593 0.04779 Eigenvalues --- 0.04856 0.05119 0.05280 0.05448 0.05560 Eigenvalues --- 0.05656 0.05765 0.05821 0.06697 0.07151 Eigenvalues --- 0.07969 0.08244 0.08530 0.09177 0.10971 Eigenvalues --- 0.13432 0.14359 0.14883 0.15254 0.15420 Eigenvalues --- 0.15662 0.15679 0.15883 0.15912 0.15978 Eigenvalues --- 0.16006 0.16046 0.16086 0.16704 0.18270 Eigenvalues --- 0.18917 0.19716 0.20270 0.20641 0.21615 Eigenvalues --- 0.22051 0.22289 0.22496 0.22665 0.23186 Eigenvalues --- 0.23376 0.23569 0.24006 0.24457 0.24964 Eigenvalues --- 0.25044 0.25333 0.25999 0.26929 0.27219 Eigenvalues --- 0.28497 0.28977 0.29419 0.30474 0.30645 Eigenvalues --- 0.32792 0.33446 0.35936 0.36867 0.37196 Eigenvalues --- 0.38351 0.39154 0.40332 0.41040 0.42746 Eigenvalues --- 0.43797 0.43969 0.45034 0.45840 0.46087 Eigenvalues --- 0.46794 0.46840 0.47068 0.47542 0.47888 Eigenvalues --- 0.48252 0.48607 0.48984 0.49481 0.49998 Eigenvalues --- 0.50108 0.50766 0.51464 0.51938 0.52337 Eigenvalues --- 0.53633 0.54251 0.54949 0.56158 0.58723 Eigenvalues --- 0.59746 0.60505 0.61175 0.62495 0.63135 Eigenvalues --- 0.64249 0.64637 0.65796 0.66879 0.69984 Eigenvalues --- 0.73588 0.77208 1.36318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.12696153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21144035D-03 Quartic linear search produced a step of 0.62650. Iteration 1 RMS(Cart)= 0.00010795 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 3.28634 0.00000 -0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 -0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 -0.00000 0.00000 0.00000 1.84224 R7 2.54866 0.00000 -0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R9 2.71774 0.00000 -0.00000 0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 0.00000 -0.00000 2.04303 R17 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 0.00000 -0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 -0.00000 0.00000 -0.00000 2.06362 R27 2.06616 0.00000 -0.00000 0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 -0.00000 0.00000 -0.00000 2.70247 R33 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 -0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 -0.00000 -0.00000 2.64791 R40 2.62031 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 0.00000 -0.00000 0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 -0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 -0.00000 0.00000 -0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 0.00000 2.63004 R49 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 -0.00000 0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 -0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78327 A8 1.96359 -0.00000 -0.00000 0.00000 -0.00000 1.96359 A9 2.01515 0.00000 -0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 -0.00000 -0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 -0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 -0.00000 0.00000 -0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 0.00000 1.92148 A22 1.92890 -0.00000 -0.00000 0.00000 -0.00000 1.92890 A23 1.86861 0.00000 -0.00000 0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 -0.00000 -0.00000 1.89899 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 -0.00000 -0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 -0.00000 0.00000 1.89022 A30 1.91551 0.00000 0.00000 -0.00001 -0.00000 1.91550 A31 1.91164 0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89462 -0.00000 -0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 0.00000 -0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 -0.00000 0.00000 -0.00000 1.89182 A38 1.89416 0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 0.00000 2.14705 A41 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A42 1.92694 0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00000 0.00000 0.00001 2.11200 A44 2.24383 -0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99047 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08319 A47 2.20946 -0.00000 -0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 -0.00000 -0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07656 A51 2.10785 0.00000 -0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 0.00000 -0.00000 -0.00000 -0.00000 2.09503 A53 2.08006 -0.00000 0.00000 0.00000 0.00001 2.08007 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 -0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 -0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 -0.00000 0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 -0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 0.00000 3.14468 A85 3.14223 -0.00000 -0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 0.00000 -0.00000 -0.00000 -0.00001 -0.00079 D2 -3.14071 0.00000 0.00000 0.00000 0.00001 -3.14070 D3 0.00840 -0.00000 -0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00001 0.00002 -3.10462 D5 1.18929 -0.00000 0.00000 -0.00002 -0.00001 1.18928 D6 -0.92880 0.00000 -0.00000 -0.00002 -0.00002 -0.92881 D7 -3.03232 -0.00000 0.00000 -0.00002 -0.00002 -3.03234 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04807 -0.00000 -0.00000 -0.00003 -0.00003 3.04803 D10 -0.01516 -0.00000 -0.00000 -0.00000 -0.00001 -0.01516 D11 3.12939 -0.00000 -0.00000 -0.00000 -0.00001 3.12939 D12 -3.03822 0.00000 0.00000 0.00003 0.00004 -3.03818 D13 0.10633 0.00000 0.00000 0.00003 0.00004 0.10637 D14 -1.58724 0.00000 0.00000 -0.00002 -0.00002 -1.58726 D15 2.55584 0.00000 0.00000 -0.00002 -0.00002 2.55582 D16 0.50357 0.00000 0.00001 -0.00002 -0.00002 0.50355 D17 1.42501 0.00000 -0.00001 -0.00006 -0.00007 1.42495 D18 -0.71510 0.00000 -0.00000 -0.00006 -0.00006 -0.71516 D19 -2.76737 -0.00000 0.00000 -0.00006 -0.00006 -2.76743 D20 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00001 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13422 D26 -0.00714 -0.00000 0.00000 0.00000 0.00001 -0.00714 D27 3.13278 -0.00000 -0.00000 -0.00000 -0.00001 3.13277 D28 0.01400 0.00000 -0.00001 0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 -0.00001 -0.00001 -0.00002 -3.14048 D30 0.88131 0.00000 -0.00000 -0.00007 -0.00007 0.88123 D31 3.00777 -0.00000 -0.00000 -0.00007 -0.00007 3.00769 D32 -1.16144 0.00000 -0.00000 -0.00007 -0.00007 -1.16151 D33 3.01113 0.00000 -0.00000 -0.00007 -0.00007 3.01106 D34 -1.14559 -0.00000 -0.00001 -0.00007 -0.00007 -1.14567 D35 0.96839 0.00000 -0.00000 -0.00007 -0.00007 0.96831 D36 -1.17290 0.00000 -0.00001 -0.00007 -0.00008 -1.17297 D37 0.95356 -0.00000 -0.00001 -0.00007 -0.00008 0.95349 D38 3.06754 0.00000 -0.00000 -0.00007 -0.00007 3.06747 D39 -1.02053 0.00000 0.00001 0.00000 0.00001 -1.02052 D40 1.09888 0.00000 0.00001 -0.00000 0.00000 1.09889 D41 -3.11900 -0.00000 0.00001 0.00000 0.00001 -3.11899 D42 3.14064 0.00000 0.00000 0.00000 0.00001 3.14065 D43 -1.02313 0.00000 0.00000 -0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00001 1.04218 D45 1.04568 0.00000 0.00000 0.00001 0.00001 1.04569 D46 -3.11809 0.00000 0.00000 -0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 0.00001 0.00001 -1.05278 D48 -0.04909 0.00000 -0.00001 -0.00001 -0.00002 -0.04911 D49 3.13922 0.00000 -0.00001 -0.00000 -0.00001 3.13921 D50 2.02708 -0.00000 -0.00000 -0.00001 -0.00002 2.02706 D51 -1.06780 -0.00000 -0.00000 -0.00001 -0.00001 -1.06781 D52 -2.15167 -0.00000 -0.00000 -0.00001 -0.00002 -2.15169 D53 1.03663 0.00000 -0.00000 -0.00000 -0.00001 1.03663 D54 0.99809 -0.00000 -0.00000 0.00001 0.00000 0.99809 D55 3.09734 -0.00000 -0.00000 0.00001 0.00001 3.09734 D56 -1.08689 -0.00000 -0.00000 0.00001 0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 0.00001 0.00001 -1.12103 D58 0.97821 0.00000 0.00000 0.00001 0.00001 0.97822 D59 3.07717 0.00000 0.00000 0.00001 0.00001 3.07718 D60 3.08377 0.00000 0.00000 0.00001 0.00001 3.08378 D61 -1.10017 0.00000 0.00000 0.00001 0.00001 -1.10016 D62 0.99879 0.00000 0.00000 0.00001 0.00001 0.99879 D63 2.33916 -0.00000 -0.00000 0.00001 0.00001 2.33917 D64 -0.80060 0.00000 0.00001 0.00002 0.00002 -0.80058 D65 -1.81223 -0.00000 -0.00000 0.00001 0.00000 -1.81222 D66 1.33120 0.00000 0.00000 0.00001 0.00002 1.33122 D67 0.27659 0.00000 -0.00000 0.00001 0.00000 0.27660 D68 -2.86317 0.00000 0.00001 0.00001 0.00002 -2.86315 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 0.00001 0.00001 0.00002 3.14130 D71 3.09600 -0.00000 0.00000 -0.00001 -0.00001 3.09599 D72 -0.03162 -0.00000 0.00000 0.00000 0.00001 -0.03162 D73 2.84879 -0.00000 -0.00001 -0.00013 -0.00015 2.84864 D74 -0.29226 -0.00000 -0.00002 -0.00014 -0.00016 -0.29242 D75 -0.30744 -0.00000 -0.00001 -0.00015 -0.00017 -0.30761 D76 2.83470 -0.00000 -0.00002 -0.00016 -0.00018 2.83452 D77 3.12862 0.00000 -0.00001 -0.00002 -0.00003 3.12860 D78 -0.03686 -0.00000 -0.00001 -0.00002 -0.00003 -0.03689 D79 -0.01351 -0.00000 -0.00000 -0.00001 -0.00001 -0.01352 D80 3.10419 -0.00000 -0.00000 -0.00002 -0.00002 3.10417 D81 -3.13201 -0.00000 0.00000 0.00001 0.00002 -3.13199 D82 0.00312 -0.00000 0.00000 0.00002 0.00002 0.00315 D83 0.01012 0.00000 0.00000 0.00001 0.00001 0.01012 D84 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13792 D85 0.00699 -0.00000 0.00000 0.00001 0.00001 0.00700 D86 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 0.00000 0.00000 0.00001 0.00002 -3.11090 D88 0.01945 0.00000 0.00000 0.00001 0.00001 0.01946 D89 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00306 D91 0.01072 0.00000 0.00000 0.00001 0.00001 0.01073 D92 -3.12743 0.00000 0.00000 0.00001 0.00001 -3.12742 D93 3.13866 -0.00000 -0.00000 -0.00001 -0.00002 3.13864 D94 -0.00083 0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D95 -0.00639 -0.00000 -0.00000 -0.00001 -0.00001 -0.00640 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00001 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00001 -0.00001 0.00413 D101 -3.09798 0.00000 0.00001 0.00001 0.00002 -3.09795 D102 0.02883 0.00000 0.00001 0.00001 0.00002 0.02885 D103 -0.00075 0.00000 0.00001 0.00001 0.00001 -0.00073 D104 3.12606 0.00000 0.00001 0.00001 0.00001 3.12607 D105 -0.03498 -0.00000 -0.00001 -0.00001 -0.00002 -0.03499 D106 3.09508 -0.00000 -0.00000 -0.00001 -0.00001 3.09507 D107 -3.13113 -0.00000 -0.00001 -0.00000 -0.00001 -3.13114 D108 -0.00107 -0.00000 -0.00000 -0.00000 -0.00001 -0.00108 D109 3.14142 -0.00000 -0.00001 -0.00000 -0.00001 3.14141 D110 0.00224 -0.00000 -0.00001 -0.00000 -0.00001 0.00223 D111 0.01478 -0.00000 -0.00000 -0.00000 -0.00001 0.01478 D112 -3.12440 -0.00000 -0.00000 -0.00000 -0.00001 -3.12441 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 0.00000 -0.00148 D115 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D118 3.14154 0.00000 0.00000 0.00000 0.00001 3.14155 D119 -3.13950 0.00000 0.00000 0.00000 0.00001 -3.13949 D120 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D121 3.13170 -0.00000 -0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 -0.00000 -0.00000 -0.00001 0.00143 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000621 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-3.174900D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998063 7.959799 6.679521 2 9 0 -2.064933 10.775407 2.823014 3 9 0 2.419968 9.555044 0.018276 4 8 0 1.044845 8.400330 4.454215 5 7 0 1.092534 11.115090 5.123352 6 7 0 2.056363 10.808908 6.015683 7 7 0 2.800466 12.353698 4.535453 8 7 0 -0.522637 7.364144 6.467357 9 7 0 3.819492 4.317031 11.938803 10 6 0 3.054205 11.579913 5.622069 11 6 0 1.557374 12.026413 4.245397 12 6 0 -0.153892 10.397639 5.125012 13 6 0 -0.095323 9.165695 4.178110 14 6 0 -1.388813 8.304618 4.352334 15 6 0 -1.360914 7.081292 3.429127 16 6 0 -1.512523 7.859417 5.780956 17 6 0 -2.201500 7.289030 8.044115 18 6 0 -0.883895 7.042036 7.755039 19 6 0 3.024895 4.784685 11.230605 20 6 0 0.118532 6.472720 8.662151 21 6 0 -0.083004 6.450425 10.049402 22 6 0 0.864805 5.895938 10.894660 23 6 0 2.044332 5.357300 10.361269 24 6 0 2.260994 5.385358 8.977190 25 6 0 1.304606 5.938873 8.139565 26 6 0 0.032385 9.655137 2.744622 27 6 0 1.175268 9.360431 2.002053 28 6 0 1.310882 9.852809 0.711457 29 6 0 0.337989 10.644918 0.116703 30 6 0 -0.807346 10.946605 0.847575 31 6 0 -0.939744 10.451093 2.135402 32 1 0 4.000537 11.588650 6.144763 33 1 0 0.960749 12.412936 3.431073 34 1 0 0.909681 8.007610 5.336185 35 1 0 -2.252736 8.928835 4.106227 36 1 0 -2.738873 7.090459 8.960589 37 1 0 -0.979625 6.890544 10.475558 38 1 0 0.707671 5.883700 11.968462 39 1 0 3.177347 4.970813 8.569282 40 1 0 1.464379 5.958078 7.066796 41 1 0 1.957816 8.757838 2.446316 42 1 0 0.481240 11.014312 -0.893015 43 1 0 -1.600203 11.560959 0.433718 44 1 0 -0.963111 11.069083 4.832368 45 1 0 -0.321332 10.070234 6.152872 46 1 0 -0.468286 6.485586 3.631267 47 1 0 -2.245081 6.457272 3.585001 48 1 0 -1.336877 7.394304 2.382012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865288 0.000000 3 F 8.733387 5.428644 0.000000 4 O 4.635856 4.239402 4.785591 0.000000 5 N 5.395415 3.921293 5.500693 2.796415 0.000000 6 N 5.839977 5.213381 6.137856 3.043452 1.348692 7 N 7.584610 5.394030 5.327489 4.326421 2.190162 8 N 2.554908 5.224618 7.419543 2.753802 4.299386 9 N 9.349271 12.626745 13.095588 8.966106 10.005012 10 C 7.131156 5.889611 5.992066 3.938421 2.076760 11 C 6.573760 4.087701 4.971950 3.668074 1.348107 12 C 4.055721 3.015624 5.780440 2.424084 1.438164 13 C 4.017106 2.882156 4.876731 1.400714 2.470755 14 C 2.850330 2.983414 5.903765 2.437669 3.827571 15 C 3.743941 3.809134 5.661133 2.928881 5.016107 16 C 1.739059 4.190176 7.179702 2.931375 4.221157 17 C 1.716556 6.279601 9.534511 4.965998 5.832689 18 C 2.543372 6.297443 8.779990 4.057147 5.236584 19 C 8.189612 11.510113 12.199943 7.931769 9.005920 20 C 3.981883 7.574706 9.461179 4.720219 5.918055 21 C 4.704453 8.651832 10.794768 6.031608 6.885271 22 C 6.078541 9.876439 11.580299 6.912577 7.784561 23 C 6.764172 10.152204 11.168692 6.719546 7.841801 24 C 6.290049 9.254197 9.883000 5.570133 7.003370 25 C 4.972809 7.937983 8.959691 4.439375 5.994642 26 C 5.247973 2.379053 3.625401 2.349962 2.985588 27 C 6.423174 3.629743 2.350005 2.636646 3.581645 28 C 7.600545 4.087295 1.341356 4.023519 4.594109 29 C 7.836433 3.621488 2.352052 4.934757 5.084971 30 C 6.908824 2.348019 3.611057 4.787691 4.681901 31 C 5.576041 1.357954 4.070969 3.677107 3.674084 32 H 7.901578 6.963139 6.645871 4.664703 3.118336 33 H 6.786386 3.493707 4.684447 4.141847 2.136722 34 H 4.132469 4.777558 5.740704 0.974869 3.120123 35 H 2.848927 2.256487 6.240004 3.357745 4.123722 36 H 2.454833 7.190471 10.613802 6.028242 6.752904 37 H 4.430270 8.650519 11.314219 6.529510 7.126481 38 H 6.783476 10.735705 12.618149 7.931647 8.623867 39 H 7.116244 9.705381 9.731830 5.765669 7.346633 40 H 4.906145 7.326144 7.970756 3.600859 5.523587 41 H 6.566401 4.516082 2.597018 2.234498 3.670405 42 H 8.875748 4.510980 2.592022 5.978580 6.048182 43 H 7.343870 2.557694 4.511991 5.757625 5.426076 44 H 4.149777 2.310360 6.075609 3.361120 2.076648 45 H 3.449085 3.824313 6.738947 2.745988 2.037314 46 H 4.226693 4.648131 5.551332 2.575472 5.108305 47 H 3.521452 4.388550 6.639307 3.918497 5.933082 48 H 4.641973 3.486603 4.936591 3.313414 5.221229 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326852 6.298485 0.000000 9 N 8.963059 10.974334 7.620741 0.000000 10 C 1.321011 1.357889 5.592944 9.655891 0.000000 11 C 2.205725 1.317773 5.567792 11.123859 2.082089 12 C 2.418194 3.591932 3.337657 9.959383 3.454956 13 C 3.272091 4.321650 2.944289 9.953073 4.222913 14 C 4.572465 5.829120 2.471452 10.029047 5.663938 15 C 5.680068 6.807298 3.164420 10.338874 6.673819 16 C 4.635897 6.352300 1.302427 8.882452 5.892566 17 C 5.885022 7.936072 2.304429 7.762326 7.204195 18 C 5.085254 7.221773 1.375640 6.859400 6.375776 19 C 8.026502 10.107690 6.475116 1.162595 8.810883 20 C 5.437050 7.668658 2.454151 5.392638 6.629004 21 C 6.312223 8.577101 3.722795 4.832254 7.466927 22 C 7.025774 9.267629 4.866377 3.509040 8.056131 23 C 6.971678 9.135724 5.077332 2.592675 7.886747 24 C 6.182822 8.281172 4.238332 3.513031 7.089325 25 C 5.365935 7.508476 2.857707 4.836241 6.420297 26 C 4.015908 4.260467 4.406297 11.285854 4.595200 27 C 4.357022 4.244883 5.177546 11.452807 4.643385 28 C 5.441018 4.805856 6.533424 12.766802 5.489642 29 C 6.146353 5.339388 7.199650 13.853702 6.209758 30 C 5.910088 5.347585 6.670610 13.724949 6.173205 31 C 4.915412 4.834183 5.335641 12.505347 5.420583 32 H 2.098683 2.148336 6.197549 9.299469 1.081124 33 H 3.233185 2.146560 6.075340 12.087082 3.142761 34 H 3.102236 4.806738 1.935234 8.104439 4.176370 35 H 5.074350 6.119540 3.319102 10.931145 6.122876 36 H 6.744896 8.829937 3.347060 7.718407 8.053612 37 H 6.667929 8.911789 4.061872 5.638757 7.862462 38 H 7.842973 10.074239 5.828167 3.484073 8.844759 39 H 6.469995 8.421450 4.882213 3.491912 7.237502 40 H 4.998583 7.006910 2.506907 5.654736 6.018290 41 H 4.117885 4.243202 4.925830 10.643961 4.387663 42 H 7.088957 6.053184 8.276870 14.854395 7.027545 43 H 6.715236 6.067830 7.428271 14.636070 6.970141 44 H 3.253483 3.987845 4.073546 10.907103 4.125943 45 H 2.493570 4.192359 2.731729 9.150014 3.735657 46 H 5.545305 6.777687 2.969550 9.597021 6.505644 47 H 6.583872 7.818487 3.478104 10.542564 7.646798 48 H 6.031349 6.808121 4.165807 11.286718 6.877420 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304489 1.554909 0.000000 14 C 4.747969 2.550059 1.563625 0.000000 15 C 5.799735 3.915493 2.550966 1.532846 0.000000 16 C 5.398709 2.952746 2.506777 1.501489 2.481847 17 C 7.141583 4.730467 4.785797 3.914221 4.695515 18 C 6.566689 4.325508 4.233934 3.664350 4.352310 19 C 10.168057 8.881903 8.869425 8.898391 9.239739 20 C 7.240269 5.290610 5.234928 4.919600 5.472080 21 C 8.213949 6.311508 6.468764 6.131863 6.771933 22 C 9.070560 7.388632 7.531613 7.326838 7.879915 23 C 9.061903 7.593128 7.570565 7.521999 7.913434 24 C 8.184654 6.767119 6.547850 6.575139 6.839255 25 C 7.230946 5.576320 5.297670 5.214822 5.531576 26 C 3.193880 2.500454 1.520115 2.535438 3.005746 27 C 3.505148 3.548992 2.527360 3.634979 3.696381 28 C 4.156205 4.682080 3.803580 4.789701 4.712274 29 C 4.521232 5.038477 4.344063 5.138037 5.153431 30 C 4.278210 4.361747 3.843317 4.427363 4.680972 31 C 3.628955 3.091633 2.556942 3.118302 3.634098 32 H 3.125423 4.440459 5.149224 6.560698 7.512397 33 H 1.080965 2.858894 3.495415 4.821560 5.815200 34 H 4.214274 2.624504 1.921544 2.517786 3.106530 35 H 4.912361 2.756892 2.171566 1.093883 2.160377 36 H 8.065632 5.686054 5.845260 4.953065 5.700520 37 H 8.463357 6.450572 6.753973 6.297690 7.059316 38 H 9.904577 8.243224 8.491518 8.262051 8.867554 39 H 8.432188 7.239516 6.898536 7.053136 7.174338 40 H 6.692804 5.108721 4.589769 4.584240 4.740941 41 H 3.752417 3.784663 2.716769 3.877917 3.845866 42 H 5.346559 6.082790 5.428270 6.192998 6.127241 43 H 4.971503 5.045134 4.692806 5.099411 5.394178 44 H 2.759323 1.091473 2.191802 2.837943 4.246152 45 H 3.315815 1.091661 2.183794 2.738403 4.175319 46 H 5.931376 4.199319 2.760638 2.162449 1.092021 47 H 6.775700 4.719237 3.508388 2.175932 1.093366 48 H 5.771077 4.235980 2.811628 2.171069 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729218 6.613673 5.696826 0.000000 20 C 3.589506 2.535918 1.466912 4.230055 0.000000 21 C 4.716822 3.035203 2.501106 3.718731 1.401990 22 C 5.971340 4.412316 3.772095 2.452291 2.423570 23 C 6.315938 5.208442 4.266764 1.430083 2.799976 24 C 5.529585 4.940491 3.758797 2.454024 2.423169 25 C 4.145810 3.758299 2.480799 3.721032 1.401735 26 C 3.851062 6.218789 5.724696 10.231732 6.719550 27 C 4.874153 7.224942 6.535439 10.465407 7.335699 28 C 6.135556 8.525120 7.894906 11.801534 8.721252 29 C 6.577779 8.975236 8.533343 12.848370 9.512102 30 C 5.862274 8.192175 7.935023 12.667386 9.052100 31 C 4.509426 6.819352 6.573060 11.425816 7.716596 32 H 6.665835 7.782001 6.864573 8.550533 6.897822 33 H 5.689776 7.585143 7.137644 11.103316 7.959879 34 H 2.467155 4.186728 3.162294 7.043122 3.747513 35 H 2.120445 4.265976 4.329846 9.786937 5.693141 36 H 3.493608 1.080798 2.212835 6.609885 2.938610 37 H 4.823067 2.750215 2.726414 4.587038 2.160780 38 H 6.864251 5.083181 4.650565 2.668669 3.409651 39 H 6.173628 5.880640 4.631052 2.672176 3.408915 40 H 3.759045 4.020604 2.676384 4.598845 2.149726 41 H 4.895941 7.126897 6.261137 9.699914 6.873233 42 H 7.646590 10.047245 9.614126 13.865807 10.585784 43 H 6.504003 8.748091 8.633395 13.560317 9.826054 44 H 3.391699 5.112507 4.976484 9.815054 6.079781 45 H 2.538694 3.853172 3.471801 8.057148 4.408182 46 H 2.756630 4.808616 4.181850 8.534947 5.065009 47 H 2.706450 4.536234 4.425380 9.435330 5.600389 48 H 3.435114 5.728706 5.403583 10.204547 6.512119 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788966 2.426258 1.401216 0.000000 25 C 2.415496 2.790308 2.412756 1.386605 0.000000 26 C 7.977675 9.013746 8.973998 7.876713 6.673423 27 C 8.649347 9.548694 9.308965 8.101391 7.028004 28 C 10.035753 10.934049 10.670821 9.443684 8.396173 29 C 10.790251 11.789601 11.654254 10.481848 9.351338 30 C 10.267129 11.368784 11.396613 10.316628 9.094550 31 C 8.909026 10.036455 10.125035 9.094859 7.838827 32 H 7.636941 8.049926 7.774020 7.037718 6.570180 33 H 8.969015 9.908864 9.949058 9.046375 8.012592 34 H 5.062081 5.946244 5.793362 4.686061 3.506362 35 H 6.794967 8.062279 8.387265 7.527036 6.153240 36 H 2.940884 4.260751 5.276816 5.282643 4.283684 37 H 1.085930 2.137010 3.392376 3.874572 3.402977 38 H 2.151543 1.085308 2.155650 3.407179 3.875543 39 H 3.874260 3.407505 2.155067 1.085329 2.151501 40 H 3.395989 3.875035 3.398652 2.147605 1.084772 41 H 8.203414 8.986637 8.614965 7.356483 6.386417 42 H 11.869453 12.856677 12.692673 11.501025 10.393532 43 H 10.994582 12.149075 12.260681 11.226656 9.971251 44 H 7.023107 8.176434 8.499290 7.738160 6.511463 45 H 5.323792 6.427769 6.746756 6.049234 4.864028 46 H 6.429785 7.408218 7.271809 6.102324 4.875119 47 H 6.816384 7.963516 8.094863 7.108404 5.797677 48 H 7.826364 8.919511 8.902276 7.776691 6.499625 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430121 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396938 1.386204 32 H 5.571863 5.487181 6.306203 7.116347 7.182490 33 H 2.989737 3.377263 3.751419 3.807724 3.456985 34 H 3.193774 3.607921 4.995381 5.875816 5.633249 35 H 2.757401 4.045372 5.007750 5.056985 4.096262 36 H 7.272942 8.300271 9.595794 10.015766 9.188126 37 H 8.272515 9.085383 10.457490 11.096724 10.448893 38 H 9.987941 10.565776 11.951479 12.777717 12.312694 39 H 8.109276 8.148961 9.437319 10.568989 10.545741 40 H 5.865154 6.108290 7.455388 8.458074 8.290045 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166724 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710893 3.937365 4.861303 4.910221 3.989717 45 H 3.451606 4.469108 5.685102 6.099204 5.399112 46 H 3.329094 3.690575 4.798846 5.504751 5.269213 47 H 4.014901 4.757399 5.694892 6.019778 5.451119 48 H 2.667907 3.212615 3.980657 4.301545 3.905604 31 32 33 34 35 31 C 0.000000 32 H 6.463389 0.000000 33 H 3.023155 4.157387 0.000000 34 H 4.431252 4.799067 4.799891 0.000000 35 H 2.815203 7.094622 4.787617 3.516011 0.000000 36 H 7.817538 8.578009 8.520065 5.223927 5.213520 37 H 9.068478 8.101234 9.158964 5.588422 6.807629 38 H 10.966500 8.792320 10.750906 6.966987 8.935972 39 H 9.400996 7.095894 9.311267 4.981703 8.066635 40 H 7.091236 6.243844 7.425450 2.739212 5.604222 41 H 3.370406 5.085737 3.914541 3.164296 4.529160 42 H 3.392303 7.889591 4.569881 6.930133 6.067640 43 H 2.136291 7.999068 4.033421 6.554387 4.565216 44 H 2.766963 5.160439 2.733278 3.624058 2.602128 45 H 4.082591 4.580851 3.813158 2.537082 3.036753 46 H 4.264403 7.233900 6.100467 2.668725 3.062567 47 H 4.444755 8.478865 6.765424 3.927176 2.525938 48 H 3.092327 7.761368 5.618388 3.761689 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330246 0.000000 38 H 4.730986 2.467685 0.000000 39 H 6.296640 4.959806 4.299661 0.000000 40 H 4.747217 4.296779 4.960290 2.483227 0.000000 41 H 8.202121 8.751232 10.024709 7.302022 5.425031 42 H 11.084190 12.181298 13.848900 11.546772 9.481068 43 H 9.694817 11.092179 13.061695 11.508363 9.207696 44 H 6.002082 7.021826 8.977948 8.264189 6.083399 45 H 4.754665 5.406421 7.239268 6.639570 4.575352 46 H 5.824355 6.875302 8.441206 6.322118 3.976973 47 H 5.435228 7.019178 8.906747 7.513677 5.111964 48 H 6.733171 8.117074 9.917769 8.033296 5.644199 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423450 5.905012 4.471683 0.000000 45 H 4.544827 7.154015 6.047024 1.775756 0.000000 46 H 3.528910 6.471482 6.104504 4.764026 4.385178 47 H 4.924789 6.946371 6.032750 4.946531 4.832004 48 H 3.566281 5.209204 4.607190 4.432600 4.734059 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772247 1.774837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343079 0.0740532 0.0660921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2725630681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2182012624 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000128 0.000027 -0.000055 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000001376 -0.000000666 2 9 -0.000000083 -0.000000309 -0.000000044 3 9 0.000000649 0.000001074 0.000000798 4 8 0.000000366 -0.000000135 0.000001766 5 7 -0.000000463 -0.000000237 -0.000000041 6 7 -0.000000541 0.000000311 0.000000235 7 7 -0.000001234 0.000000588 0.000000676 8 7 0.000000295 -0.000001707 -0.000000328 9 7 0.000000168 0.000000266 0.000001101 10 6 -0.000000921 0.000000960 0.000001643 11 6 -0.000000881 0.000000871 0.000000455 12 6 -0.000001836 0.000000002 -0.000000617 13 6 -0.000000142 -0.000000461 -0.000000279 14 6 0.000000689 -0.000000369 -0.000000210 15 6 0.000000864 -0.000000398 -0.000001022 16 6 0.000000089 0.000000842 -0.000000462 17 6 0.000000356 -0.000000837 -0.000000533 18 6 -0.000000719 -0.000000425 -0.000000285 19 6 -0.000000116 0.000000631 0.000000280 20 6 -0.000000746 -0.000000390 0.000000421 21 6 -0.000000606 -0.000000599 -0.000000952 22 6 -0.000001170 0.000000316 0.000000195 23 6 -0.000000604 -0.000000109 0.000000699 24 6 0.000000565 -0.000000249 -0.000000589 25 6 -0.000000164 0.000001390 -0.000000206 26 6 0.000000644 -0.000000145 0.000000103 27 6 0.000000630 0.000000921 0.000000156 28 6 0.000000663 0.000000458 -0.000000004 29 6 0.000000873 0.000000047 0.000000173 30 6 0.000000977 0.000000355 -0.000000660 31 6 0.000000124 -0.000000273 0.000000155 32 1 -0.000001055 0.000001149 0.000001262 33 1 -0.000000800 0.000000374 0.000000630 34 1 0.000000525 0.000000497 -0.000000870 35 1 0.000000089 -0.000000571 -0.000000490 36 1 -0.000000172 -0.000001165 -0.000001170 37 1 -0.000000765 -0.000001200 -0.000000633 38 1 -0.000000765 -0.000000446 -0.000000122 39 1 0.000000466 0.000000570 0.000000422 40 1 0.000000358 0.000000014 -0.000000049 41 1 0.000000941 0.000001002 0.000000705 42 1 0.000000746 0.000000506 0.000000331 43 1 0.000000281 -0.000000035 -0.000000203 44 1 -0.000000702 -0.000000343 0.000000097 45 1 -0.000000115 -0.000000201 0.000000068 46 1 0.000001062 -0.000000142 -0.000000340 47 1 0.000001036 -0.000000748 -0.000000773 48 1 0.000001125 -0.000000274 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001836 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001114 RMS 0.000000251 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 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 DE= 2.88D-10 DEPred=-3.17D-10 R=-9.08D-01 Trust test=-9.08D-01 RLast= 4.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00216 0.00302 0.00328 0.00345 0.00464 Eigenvalues --- 0.00637 0.00868 0.00916 0.01526 0.01626 Eigenvalues --- 0.01706 0.01880 0.01982 0.02051 0.02060 Eigenvalues --- 0.02078 0.02123 0.02160 0.02163 0.02177 Eigenvalues --- 0.02189 0.02202 0.02224 0.02268 0.02304 Eigenvalues --- 0.02329 0.02346 0.02380 0.02500 0.02527 Eigenvalues --- 0.02595 0.03427 0.03521 0.04566 0.04824 Eigenvalues --- 0.04878 0.05306 0.05354 0.05471 0.05558 Eigenvalues --- 0.05665 0.05751 0.05785 0.06608 0.07360 Eigenvalues --- 0.07909 0.08441 0.08504 0.09160 0.10896 Eigenvalues --- 0.13430 0.14352 0.14916 0.15124 0.15420 Eigenvalues --- 0.15625 0.15704 0.15897 0.15930 0.15984 Eigenvalues --- 0.16002 0.16045 0.16089 0.16736 0.18481 Eigenvalues --- 0.18900 0.19811 0.20051 0.20695 0.21435 Eigenvalues --- 0.21891 0.22101 0.22482 0.22662 0.23175 Eigenvalues --- 0.23421 0.23598 0.23957 0.24435 0.24959 Eigenvalues --- 0.25111 0.25439 0.25989 0.26896 0.27111 Eigenvalues --- 0.28320 0.29483 0.29747 0.30535 0.31086 Eigenvalues --- 0.32696 0.33862 0.35948 0.36484 0.36918 Eigenvalues --- 0.37880 0.39596 0.40394 0.40673 0.42549 Eigenvalues --- 0.43509 0.43630 0.44601 0.45864 0.46070 Eigenvalues --- 0.46596 0.46686 0.46872 0.47435 0.47604 Eigenvalues --- 0.48177 0.48598 0.48747 0.49441 0.49947 Eigenvalues --- 0.50313 0.50459 0.51387 0.51482 0.51989 Eigenvalues --- 0.53051 0.54063 0.54469 0.55388 0.58372 Eigenvalues --- 0.59690 0.60341 0.61042 0.62341 0.63001 Eigenvalues --- 0.63561 0.64614 0.65657 0.67008 0.70206 Eigenvalues --- 0.73330 0.77177 1.35623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.15002277D-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: 0.07823 0.92177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009902 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 3.28634 -0.00000 -0.00000 0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 -0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 0.00000 -0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 -0.00000 0.00000 -0.00000 1.84223 R7 2.54866 0.00000 -0.00000 0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R17 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 -0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 -0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 -0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R39 2.64791 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 -0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 -0.00000 0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 0.00000 1.78255 A7 1.78327 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 -0.00000 0.00000 -0.00000 1.85838 A18 1.93055 0.00000 0.00000 -0.00000 0.00000 1.93055 A19 1.91935 -0.00000 -0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 -0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89899 0.00000 0.00000 -0.00000 0.00000 1.89900 A26 1.93038 0.00000 -0.00000 0.00000 -0.00000 1.93037 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 -0.00000 -0.00000 -0.00000 1.91501 A29 1.89022 0.00000 -0.00000 -0.00000 -0.00000 1.89021 A30 1.91550 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89462 -0.00000 -0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 -0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11200 0.00000 -0.00001 0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 0.00000 2.24383 A45 1.99047 0.00000 -0.00000 0.00000 -0.00000 1.99046 A46 2.08319 0.00000 -0.00000 0.00000 -0.00000 2.08318 A47 2.20945 -0.00000 0.00000 -0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07656 0.00000 -0.00000 0.00000 -0.00000 2.07655 A51 2.10784 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09503 -0.00000 0.00000 -0.00000 0.00000 2.09504 A53 2.08007 -0.00000 -0.00001 0.00000 -0.00001 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 -0.00000 0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 0.00000 -0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 -0.00000 0.00000 2.09785 A67 2.13706 -0.00000 -0.00000 0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 -0.00000 0.00000 -0.00000 2.14433 A84 3.14468 0.00000 -0.00000 0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 -0.00000 0.00000 3.14223 D1 -0.00079 0.00000 0.00000 0.00000 0.00001 -0.00078 D2 -3.14070 -0.00000 -0.00001 0.00000 -0.00001 -3.14071 D3 0.00840 0.00000 -0.00000 -0.00000 -0.00000 0.00840 D4 -3.10462 -0.00000 -0.00001 0.00000 -0.00001 -3.10463 D5 1.18928 -0.00000 0.00001 -0.00000 0.00001 1.18929 D6 -0.92881 0.00000 0.00002 -0.00000 0.00002 -0.92880 D7 -3.03234 -0.00000 0.00002 -0.00000 0.00002 -3.03232 D8 0.01233 0.00000 -0.00000 0.00000 -0.00000 0.01233 D9 3.04803 0.00000 0.00003 0.00000 0.00003 3.04806 D10 -0.01516 -0.00000 0.00001 0.00000 0.00001 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03818 -0.00000 -0.00003 -0.00000 -0.00003 -3.03822 D13 0.10637 -0.00000 -0.00003 -0.00000 -0.00003 0.10633 D14 -1.58726 0.00000 0.00002 0.00001 0.00003 -1.58724 D15 2.55582 -0.00000 0.00002 0.00001 0.00002 2.55584 D16 0.50355 0.00000 0.00002 0.00001 0.00002 0.50357 D17 1.42495 0.00000 0.00006 0.00001 0.00007 1.42501 D18 -0.71516 0.00000 0.00006 0.00001 0.00006 -0.71510 D19 -2.76743 0.00000 0.00006 0.00001 0.00006 -2.76736 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 -0.00000 -0.00000 -0.00001 0.01047 D25 -3.13422 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 -0.00001 -0.00000 -0.00001 -0.00714 D27 3.13277 -0.00000 0.00001 -0.00000 0.00000 3.13277 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14048 0.00000 0.00002 0.00000 0.00002 -3.14046 D30 0.88123 0.00000 0.00007 0.00001 0.00007 0.88131 D31 3.00769 0.00000 0.00007 0.00001 0.00007 3.00777 D32 -1.16151 0.00000 0.00007 0.00001 0.00007 -1.16144 D33 3.01106 0.00000 0.00007 0.00000 0.00007 3.01113 D34 -1.14567 0.00000 0.00007 0.00000 0.00007 -1.14559 D35 0.96831 0.00000 0.00007 0.00000 0.00007 0.96838 D36 -1.17297 0.00000 0.00007 0.00000 0.00008 -1.17290 D37 0.95349 0.00000 0.00007 0.00000 0.00008 0.95356 D38 3.06747 0.00000 0.00007 0.00000 0.00007 3.06754 D39 -1.02052 -0.00000 -0.00001 0.00000 -0.00001 -1.02053 D40 1.09889 0.00000 -0.00000 0.00000 -0.00000 1.09888 D41 -3.11899 -0.00000 -0.00001 0.00000 -0.00001 -3.11900 D42 3.14065 -0.00000 -0.00001 0.00000 -0.00001 3.14064 D43 -1.02313 0.00000 -0.00000 0.00000 -0.00000 -1.02313 D44 1.04218 -0.00000 -0.00001 0.00000 -0.00001 1.04217 D45 1.04569 -0.00000 -0.00001 0.00000 -0.00001 1.04568 D46 -3.11809 0.00000 -0.00000 0.00000 -0.00000 -3.11809 D47 -1.05278 -0.00000 -0.00001 0.00000 -0.00001 -1.05279 D48 -0.04911 0.00000 0.00002 0.00000 0.00002 -0.04909 D49 3.13921 0.00000 0.00001 0.00000 0.00001 3.13922 D50 2.02706 0.00000 0.00002 0.00000 0.00002 2.02708 D51 -1.06781 0.00000 0.00001 0.00000 0.00001 -1.06780 D52 -2.15169 0.00000 0.00001 0.00000 0.00001 -2.15168 D53 1.03663 0.00000 0.00001 0.00000 0.00001 1.03663 D54 0.99809 0.00000 -0.00000 0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 -0.00001 0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 -0.00000 0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 -0.00001 0.00000 -0.00001 -1.12103 D58 0.97822 -0.00000 -0.00001 0.00000 -0.00001 0.97821 D59 3.07718 0.00000 -0.00001 0.00000 -0.00001 3.07717 D60 3.08378 0.00000 -0.00001 0.00000 -0.00000 3.08377 D61 -1.10016 -0.00000 -0.00001 0.00000 -0.00001 -1.10017 D62 0.99879 -0.00000 -0.00001 0.00000 -0.00001 0.99879 D63 2.33917 0.00000 -0.00001 0.00000 -0.00001 2.33916 D64 -0.80058 -0.00000 -0.00002 0.00000 -0.00002 -0.80060 D65 -1.81222 0.00000 -0.00000 0.00000 -0.00000 -1.81222 D66 1.33122 -0.00000 -0.00002 0.00000 -0.00001 1.33120 D67 0.27660 0.00000 -0.00000 0.00000 -0.00000 0.27659 D68 -2.86315 -0.00000 -0.00002 0.00000 -0.00001 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 0.00000 -0.01428 D70 3.14130 -0.00000 -0.00002 -0.00000 -0.00002 3.14128 D71 3.09599 0.00000 0.00001 -0.00000 0.00001 3.09600 D72 -0.03162 -0.00000 -0.00000 -0.00000 -0.00001 -0.03162 D73 2.84864 0.00000 0.00014 -0.00001 0.00013 2.84877 D74 -0.29242 0.00000 0.00015 -0.00001 0.00014 -0.29228 D75 -0.30761 0.00000 0.00015 -0.00001 0.00015 -0.30746 D76 2.83452 0.00000 0.00016 -0.00001 0.00016 2.83468 D77 3.12860 0.00000 0.00002 0.00000 0.00002 3.12862 D78 -0.03689 0.00000 0.00003 0.00000 0.00003 -0.03686 D79 -0.01352 0.00000 0.00001 0.00000 0.00001 -0.01351 D80 3.10417 0.00000 0.00002 -0.00000 0.00002 3.10419 D81 -3.13199 -0.00000 -0.00002 -0.00000 -0.00002 -3.13201 D82 0.00315 -0.00000 -0.00002 -0.00000 -0.00002 0.00312 D83 0.01012 0.00000 -0.00001 0.00000 -0.00001 0.01012 D84 -3.13792 -0.00000 -0.00001 0.00000 -0.00001 -3.13794 D85 0.00700 -0.00000 -0.00001 -0.00000 -0.00001 0.00699 D86 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D87 -3.11090 -0.00000 -0.00001 0.00000 -0.00001 -3.11091 D88 0.01946 -0.00000 -0.00001 -0.00000 -0.00001 0.01945 D89 3.14120 -0.00000 -0.00001 -0.00000 -0.00001 3.14119 D90 0.00306 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D91 0.01073 -0.00000 -0.00001 -0.00000 -0.00001 0.01072 D92 -3.12742 -0.00000 -0.00001 0.00000 -0.00001 -3.12742 D93 3.13864 0.00000 0.00001 0.00000 0.00002 3.13866 D94 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D95 -0.00640 0.00000 0.00001 0.00000 0.00001 -0.00639 D96 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00001 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 0.00000 -3.13534 D99 3.13920 0.00000 0.00000 -0.00000 0.00000 3.13920 D100 0.00413 0.00000 0.00001 -0.00000 0.00001 0.00414 D101 -3.09795 -0.00000 -0.00002 -0.00000 -0.00002 -3.09797 D102 0.02885 -0.00000 -0.00002 -0.00000 -0.00002 0.02883 D103 -0.00073 -0.00000 -0.00001 -0.00000 -0.00001 -0.00075 D104 3.12607 -0.00000 -0.00001 -0.00000 -0.00001 3.12606 D105 -0.03499 0.00000 0.00001 0.00000 0.00001 -0.03498 D106 3.09507 0.00000 0.00001 0.00000 0.00001 3.09508 D107 -3.13114 0.00000 0.00001 0.00000 0.00001 -3.13113 D108 -0.00108 0.00000 0.00000 0.00000 0.00001 -0.00107 D109 3.14141 0.00000 0.00001 0.00000 0.00001 3.14142 D110 0.00223 0.00000 0.00001 0.00000 0.00001 0.00224 D111 0.01478 0.00000 0.00001 0.00000 0.00001 0.01478 D112 -3.12441 0.00000 0.00001 0.00000 0.00001 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 -0.00000 -0.00000 -0.00000 3.13771 D117 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 D118 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D119 -3.13949 -0.00000 -0.00001 -0.00000 -0.00001 -3.13950 D120 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00143 0.00000 0.00001 0.00000 0.00001 0.00144 D123 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000550 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-3.524582D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998057 7.959860 6.679548 2 9 0 -2.064867 10.775465 2.823055 3 9 0 2.419951 9.554922 0.018261 4 8 0 1.044855 8.400298 4.454233 5 7 0 1.092562 11.115112 5.123304 6 7 0 2.056466 10.808941 6.015558 7 7 0 2.800392 12.353834 4.535347 8 7 0 -0.522652 7.364122 6.467371 9 7 0 3.819496 4.317040 11.938815 10 6 0 3.054242 11.580014 5.621914 11 6 0 1.557297 12.026501 4.245361 12 6 0 -0.153844 10.397627 5.125035 13 6 0 -0.095300 9.165685 4.178130 14 6 0 -1.388807 8.304637 4.352356 15 6 0 -1.360945 7.081315 3.429142 16 6 0 -1.512523 7.859437 5.780978 17 6 0 -2.201511 7.289057 8.044134 18 6 0 -0.883915 7.042019 7.755053 19 6 0 3.024890 4.784676 11.230615 20 6 0 0.118504 6.472684 8.662163 21 6 0 -0.083094 6.450253 10.049402 22 6 0 0.864721 5.895775 10.894658 23 6 0 2.044316 5.357273 10.361278 24 6 0 2.261035 5.385455 8.977209 25 6 0 1.304641 5.938967 8.139587 26 6 0 0.032413 9.655124 2.744642 27 6 0 1.175279 9.360379 2.002062 28 6 0 1.310886 9.852734 0.711457 29 6 0 0.338010 10.644866 0.116708 30 6 0 -0.807302 10.946604 0.847595 31 6 0 -0.939699 10.451106 2.135429 32 1 0 4.000608 11.588777 6.144545 33 1 0 0.960596 12.413032 3.431096 34 1 0 0.909679 8.007570 5.336196 35 1 0 -2.252716 8.928878 4.106257 36 1 0 -2.738888 7.090511 8.960610 37 1 0 -0.979773 6.890253 10.475557 38 1 0 0.707538 5.883436 11.968452 39 1 0 3.177437 4.971012 8.569308 40 1 0 1.464461 5.958266 7.066826 41 1 0 1.957817 8.757773 2.446324 42 1 0 0.481256 11.014242 -0.893017 43 1 0 -1.600143 11.560982 0.433745 44 1 0 -0.963096 11.069052 4.832441 45 1 0 -0.321213 10.070212 6.152903 46 1 0 -0.468329 6.485587 3.631270 47 1 0 -2.245124 6.457314 3.585022 48 1 0 -1.336912 7.394332 2.382027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635854 4.239402 4.785592 0.000000 5 N 5.395431 3.921207 5.500692 2.796452 0.000000 6 N 5.840063 5.213308 6.137773 3.043461 1.348691 7 N 7.584630 5.393880 5.327542 4.326539 2.190161 8 N 2.554907 5.224627 7.419537 2.753808 4.299460 9 N 9.349281 12.626720 13.095562 8.966080 10.005056 10 C 7.131229 5.889498 5.992015 3.938491 2.076760 11 C 6.573742 4.087556 4.972046 3.668184 1.348107 12 C 4.055707 3.015607 5.780459 2.424082 1.438165 13 C 4.017102 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743944 3.809146 5.661096 2.928890 5.016114 16 C 1.739058 4.190180 7.179688 2.931375 4.221187 17 C 1.716554 6.279601 9.534500 4.965998 5.832741 18 C 2.543372 6.297450 8.779987 4.057153 5.236665 19 C 8.189621 11.510093 12.199921 7.931747 9.005973 20 C 3.981884 7.574709 9.461178 4.720222 5.918146 21 C 4.704449 8.651877 10.794813 6.031654 6.885457 22 C 6.078540 9.876469 11.580333 6.912608 7.784723 23 C 6.764179 10.152192 11.168678 6.719532 7.841870 24 C 6.290060 9.254148 9.882938 5.570070 7.003348 25 C 4.972819 7.937935 8.959630 4.439310 5.994616 26 C 5.247967 2.379054 3.625400 2.349963 2.985551 27 C 6.423166 3.629744 2.350005 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594089 29 C 7.836419 3.621489 2.352051 4.934758 5.084927 30 C 6.908815 2.348020 3.611057 4.787692 4.681834 31 C 5.576035 1.357955 4.070969 3.677108 3.674015 32 H 7.901682 6.963028 6.645780 4.664765 3.118336 33 H 6.786318 3.493532 4.684650 4.141973 2.136721 34 H 4.132465 4.777557 5.740702 0.974868 3.120191 35 H 2.848922 2.256497 6.239988 3.357746 4.123699 36 H 2.454828 7.190464 10.613790 6.028240 6.752951 37 H 4.430261 8.650612 11.314310 6.529601 7.126754 38 H 6.783471 10.735757 12.618211 7.931700 8.624079 39 H 7.116258 9.705300 9.731722 5.765566 7.346537 40 H 4.906162 7.326061 7.970645 3.600727 5.523464 41 H 6.566394 4.516082 2.597019 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048140 43 H 7.343862 2.557696 4.511990 5.757626 5.425996 44 H 4.149692 2.310351 6.075683 3.361124 2.076646 45 H 3.449121 3.824343 6.738941 2.745948 2.037314 46 H 4.226701 4.648139 5.551289 2.575482 5.108331 47 H 3.521454 4.388566 6.639268 3.918504 5.933089 48 H 4.641973 3.486615 4.936553 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326980 6.298616 0.000000 9 N 8.963148 10.974514 7.620739 0.000000 10 C 1.321010 1.357889 5.593095 9.656068 0.000000 11 C 2.205725 1.317773 5.567880 11.123964 2.082089 12 C 2.418198 3.591934 3.337669 9.959345 3.454960 13 C 3.272083 4.321681 2.944297 9.953051 4.222927 14 C 4.572492 5.829140 2.471453 10.029043 5.663970 15 C 5.680091 6.807339 3.164420 10.338893 6.673861 16 C 4.635977 6.352356 1.302427 8.882452 5.892651 17 C 5.885157 7.936157 2.304427 7.762341 7.204333 18 C 5.085409 7.221911 1.375641 6.859405 6.375953 19 C 8.026607 10.107876 6.475113 1.162596 8.811073 20 C 5.437217 7.668836 2.454150 5.392643 6.629215 21 C 6.312509 8.577386 3.722810 4.832255 7.467261 22 C 7.026028 9.267911 4.866386 3.509041 8.056451 23 C 6.971808 9.135917 5.077330 2.592677 7.886953 24 C 6.182833 8.281265 4.238316 3.513036 7.089411 25 C 5.365946 7.508550 2.857687 4.836246 6.420373 26 C 4.015841 4.260442 4.406302 11.285830 4.595144 27 C 4.356945 4.244914 5.177547 11.452782 4.643340 28 C 5.440929 4.805858 6.533421 12.766777 5.489569 29 C 6.146254 5.339313 7.199648 13.853676 6.209646 30 C 5.909988 5.347454 6.670613 13.724924 6.173075 31 C 4.915328 4.834073 5.335646 12.505322 5.420478 32 H 2.098683 2.148337 6.197726 9.299705 1.081124 33 H 3.233185 2.146561 6.075399 12.087169 3.142762 34 H 3.102311 4.806888 1.935240 8.104419 4.176499 35 H 5.074359 6.119505 3.319103 10.931138 6.122871 36 H 6.745033 8.830013 3.347059 7.718435 8.053750 37 H 6.668317 8.912152 4.061904 5.638753 7.862887 38 H 7.843287 10.074579 5.828181 3.484072 8.845145 39 H 6.469901 8.421464 4.882190 3.491918 7.237487 40 H 4.998468 7.006882 2.506870 5.654740 6.018242 41 H 4.117821 4.243301 4.925830 10.643934 4.387660 42 H 7.088854 6.053102 8.276867 14.854369 7.027424 43 H 6.715132 6.067657 7.428275 14.636045 6.969990 44 H 3.253488 3.987828 4.073511 10.907035 4.125938 45 H 2.493579 4.192354 2.731738 9.149931 3.735659 46 H 5.545341 6.777773 2.969552 9.597048 6.505717 47 H 6.583907 7.818523 3.478095 10.542592 7.646847 48 H 6.031344 6.808137 4.165809 11.286738 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304521 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550968 1.532847 0.000000 16 C 5.398734 2.952740 2.506776 1.501489 2.481851 17 C 7.141617 4.730464 4.785797 3.914220 4.695516 18 C 6.566774 4.325518 4.233941 3.664351 4.352311 19 C 10.168168 8.881873 8.869406 8.898387 9.239756 20 C 7.240383 5.290616 5.234932 4.919601 5.472084 21 C 8.214153 6.311589 6.468814 6.131881 6.771926 22 C 9.070756 7.388687 7.531647 7.326849 7.879913 23 C 9.062022 7.593110 7.570554 7.521997 7.913447 24 C 8.184689 6.767034 6.547795 6.575123 6.839278 25 C 7.230968 5.576231 5.297611 5.214804 5.531600 26 C 3.193878 2.500454 1.520115 2.535434 3.005741 27 C 3.505215 3.549001 2.527360 3.634971 3.696366 28 C 4.156255 4.682095 3.803579 4.789686 4.712245 29 C 4.521211 5.038490 4.344063 5.138023 5.153403 30 C 4.278121 4.361751 3.843316 4.427356 4.680957 31 C 3.628866 3.091629 2.556941 3.118300 3.634093 32 H 3.125424 4.440463 5.149235 6.560740 7.512448 33 H 1.080964 2.858892 3.495459 4.821548 5.815218 34 H 4.214397 2.624508 1.921544 2.517783 3.106531 35 H 4.912313 2.756881 2.171564 1.093883 2.160377 36 H 8.065654 5.686045 5.845256 4.953062 5.700522 37 H 8.463635 6.450730 6.754071 6.297728 7.059303 38 H 9.904821 8.243316 8.491574 8.262070 8.867545 39 H 8.432159 7.239378 6.898444 7.053108 7.174371 40 H 6.692740 5.108561 4.589658 4.584207 4.740982 41 H 3.752536 3.784669 2.716769 3.877910 3.845858 42 H 5.346537 6.082805 5.428270 6.192983 6.127208 43 H 4.971373 5.045134 4.692805 5.099408 5.394167 44 H 2.759303 1.091473 2.191802 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738427 4.175335 46 H 5.931441 4.199320 2.760640 2.162450 1.092021 47 H 6.775714 4.719232 3.508389 2.175933 1.093366 48 H 5.771087 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940510 3.758800 2.454027 2.423172 25 C 4.145800 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724701 10.231712 6.719553 27 C 4.874147 7.224938 6.535440 10.465386 7.335700 28 C 6.135545 8.525112 7.894905 11.801513 8.721252 29 C 6.577768 8.975228 8.533342 12.848349 9.512102 30 C 5.862269 8.192170 7.935026 12.667366 9.052101 31 C 4.509424 6.819350 6.573064 11.425796 7.716598 32 H 6.665941 7.782179 6.864788 8.550784 6.898082 33 H 5.689770 7.585128 7.137689 11.103405 7.959956 34 H 2.467151 4.186728 3.162299 7.043105 3.747517 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938616 37 H 4.823092 2.750182 2.726419 4.587036 2.160781 38 H 6.864262 5.083169 4.650566 2.668670 3.409652 39 H 6.173614 5.880665 4.631054 2.672180 3.408917 40 H 3.759028 4.020632 2.676386 4.598846 2.149727 41 H 4.895935 7.126894 6.261139 9.699892 6.873235 42 H 7.646578 10.047235 9.614124 13.865786 10.585783 43 H 6.504000 8.748087 8.633399 13.560297 9.826056 44 H 3.391639 5.112437 4.976437 9.814991 6.079739 45 H 2.538715 3.853194 3.471812 8.057075 4.408168 46 H 2.756637 4.808623 4.181855 8.534970 5.065019 47 H 2.706450 4.536230 4.425373 9.435351 5.600386 48 H 3.435117 5.728706 5.403586 10.204564 6.512125 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977723 9.013778 8.973986 7.876657 6.673366 27 C 8.649394 9.548727 9.308952 8.101331 7.027945 28 C 10.035799 10.934083 10.670808 9.443623 8.396113 29 C 10.790297 11.789635 11.654241 10.481789 9.351280 30 C 10.267176 11.368817 11.396601 10.316574 9.094497 31 C 8.909072 10.036487 10.125022 9.094805 7.838774 32 H 7.637340 8.050319 7.774288 7.037848 6.570295 33 H 8.969169 9.909015 9.949151 9.046399 8.012600 34 H 5.062128 5.946276 5.793352 4.686003 3.506296 35 H 6.794985 8.062290 8.387261 7.527016 6.153220 36 H 2.940857 4.260742 5.276838 5.282680 4.283720 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203460 8.986670 8.614951 7.356421 6.386356 42 H 11.869500 12.856712 12.692660 11.500966 10.393475 43 H 10.994628 12.149108 12.260669 11.226603 9.971200 44 H 7.023133 8.176441 8.499235 7.738049 6.511345 45 H 5.323862 6.427799 6.746699 6.049104 4.863897 46 H 6.429780 7.408218 7.271828 6.102358 4.875155 47 H 6.816350 7.963494 8.094877 7.108447 5.797721 48 H 7.826364 8.919515 8.902289 7.776711 6.499645 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571797 5.487113 6.306100 7.116208 7.182344 33 H 2.989782 3.377412 3.751568 3.807780 3.456928 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272937 8.300264 9.595784 10.015755 9.188117 37 H 8.272610 9.085477 10.457584 11.096820 10.448989 38 H 9.987998 10.565834 11.951540 12.777778 12.312753 39 H 8.109181 8.148859 9.437216 10.568889 10.545648 40 H 5.865049 6.108178 7.455279 8.457970 8.289950 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937417 4.861372 4.910290 3.989770 45 H 3.451607 4.469097 5.685101 6.099217 5.399133 46 H 3.329086 3.690555 4.798812 5.504719 5.269195 47 H 4.014898 4.757385 5.694863 6.019749 5.451107 48 H 2.667906 3.212603 3.980625 4.301512 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463276 0.000000 33 H 3.023082 4.157388 0.000000 34 H 4.431251 4.799199 4.800010 0.000000 35 H 2.815201 7.094628 4.787541 3.516007 0.000000 36 H 7.817531 8.578195 8.520031 5.223927 5.213512 37 H 9.068573 8.101728 9.159178 5.588511 6.807669 38 H 10.966556 8.792788 10.751098 6.967038 8.935992 39 H 9.400907 7.095907 9.311244 4.981608 8.066604 40 H 7.091141 6.243821 7.425390 2.739071 5.604188 41 H 3.370405 5.085706 3.914734 3.164294 4.529155 42 H 3.392303 7.889437 4.569939 6.930132 6.067626 43 H 2.136291 7.998902 4.033298 6.554386 4.565213 44 H 2.766998 5.160436 2.733248 3.624049 2.602077 45 H 4.082610 4.580856 3.813144 2.537045 3.036793 46 H 4.264396 7.233982 6.100532 2.668728 3.062568 47 H 4.444753 8.478929 6.765420 3.927173 2.525940 48 H 3.092323 7.761381 5.618402 3.761694 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330161 0.000000 38 H 4.730961 2.467679 0.000000 39 H 6.296689 4.959805 4.299663 0.000000 40 H 4.747266 4.296781 4.960289 2.483225 0.000000 41 H 8.202117 8.751323 10.024766 7.301915 5.424913 42 H 11.084176 12.181394 13.848963 11.546671 9.480965 43 H 9.694807 11.092275 13.061753 11.508274 9.207606 44 H 6.002000 7.021923 8.977990 8.264036 6.083227 45 H 4.754681 5.406587 7.239340 6.639383 4.575149 46 H 5.824365 6.875288 8.441200 6.322165 3.977033 47 H 5.435226 7.019118 8.906708 7.513745 5.112047 48 H 6.733172 8.117073 9.917768 8.033322 5.644229 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423494 5.905085 4.471728 0.000000 45 H 4.544799 7.154030 6.047051 1.775758 0.000000 46 H 3.528897 6.471445 6.104491 4.764006 4.385181 47 H 4.924781 6.946336 6.032742 4.946491 4.832026 48 H 3.566279 5.209165 4.607176 4.432588 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705335057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161718033 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000108 -0.000026 0.000051 Rot= 1.000000 0.000002 -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(RAPFD) = -1794.24254069 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 -0.000001107 -0.000000902 2 9 0.000000020 -0.000000545 -0.000000452 3 9 0.000001062 0.000001084 0.000000610 4 8 0.000000283 0.000000294 0.000000187 5 7 -0.000000669 0.000000350 0.000000326 6 7 -0.000000880 0.000000453 0.000000718 7 7 -0.000001055 0.000000862 0.000000829 8 7 0.000000045 -0.000000337 -0.000000303 9 7 -0.000000287 0.000000525 0.000000596 10 6 -0.000000974 0.000000809 0.000000930 11 6 -0.000000721 0.000000476 0.000000578 12 6 -0.000000557 -0.000000142 0.000000009 13 6 0.000000132 -0.000000039 -0.000000073 14 6 0.000000343 -0.000000428 -0.000000424 15 6 0.000000950 -0.000000368 -0.000000519 16 6 0.000000166 -0.000000648 -0.000000505 17 6 -0.000000259 -0.000001004 -0.000000726 18 6 -0.000000078 -0.000000549 -0.000000476 19 6 -0.000000328 0.000000378 0.000000348 20 6 -0.000000169 -0.000000324 -0.000000169 21 6 -0.000000511 -0.000000491 -0.000000335 22 6 -0.000000626 -0.000000223 -0.000000075 23 6 -0.000000258 0.000000131 0.000000210 24 6 0.000000067 0.000000306 0.000000156 25 6 0.000000056 0.000000109 0.000000048 26 6 0.000000371 0.000000129 -0.000000019 27 6 0.000000579 0.000000541 0.000000305 28 6 0.000000817 0.000000640 0.000000384 29 6 0.000000689 0.000000447 0.000000146 30 6 0.000000374 0.000000023 -0.000000075 31 6 0.000000210 -0.000000136 -0.000000115 32 1 -0.000001085 0.000001078 0.000001190 33 1 -0.000000647 0.000000320 0.000000518 34 1 0.000000196 0.000000189 0.000000080 35 1 0.000000226 -0.000000696 -0.000000627 36 1 -0.000000444 -0.000001225 -0.000000882 37 1 -0.000000745 -0.000000799 -0.000000460 38 1 -0.000000820 -0.000000401 -0.000000091 39 1 0.000000335 0.000000609 0.000000432 40 1 0.000000387 0.000000214 0.000000076 41 1 0.000000685 0.000000750 0.000000423 42 1 0.000000841 0.000000560 0.000000220 43 1 0.000000338 -0.000000201 -0.000000250 44 1 -0.000000605 -0.000000348 -0.000000114 45 1 -0.000000654 -0.000000260 -0.000000020 46 1 0.000001082 -0.000000097 -0.000000370 47 1 0.000001120 -0.000000641 -0.000000821 48 1 0.000001126 -0.000000269 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000024 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 38 39 40 41 42 43 44 45 46 47 48 49 51 52 54 55 57 58 63 64 65 66 67 68 69 70 75 76 77 78 79 81 82 83 84 85 86 87 90 92 93 DE= -3.48D-10 DEPred=-3.52D-10 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00006 0.00197 0.00255 0.00327 0.00498 Eigenvalues --- 0.00690 0.00748 0.00892 0.01271 0.01552 Eigenvalues --- 0.01729 0.01784 0.01978 0.02026 0.02051 Eigenvalues --- 0.02103 0.02121 0.02151 0.02162 0.02180 Eigenvalues --- 0.02197 0.02209 0.02230 0.02255 0.02282 Eigenvalues --- 0.02322 0.02366 0.02384 0.02481 0.02565 Eigenvalues --- 0.02654 0.03043 0.03592 0.03747 0.04564 Eigenvalues --- 0.04889 0.04965 0.05324 0.05359 0.05429 Eigenvalues --- 0.05635 0.05677 0.05768 0.06346 0.07090 Eigenvalues --- 0.07584 0.08053 0.08563 0.09124 0.11025 Eigenvalues --- 0.12516 0.14480 0.14831 0.15037 0.15238 Eigenvalues --- 0.15653 0.15669 0.15795 0.15890 0.15965 Eigenvalues --- 0.15990 0.16014 0.16094 0.16759 0.17993 Eigenvalues --- 0.18390 0.19259 0.19960 0.20724 0.20890 Eigenvalues --- 0.21627 0.21969 0.22288 0.22452 0.22804 Eigenvalues --- 0.22960 0.23533 0.24019 0.24070 0.24534 Eigenvalues --- 0.24951 0.25241 0.25802 0.26159 0.26839 Eigenvalues --- 0.27371 0.28819 0.29210 0.30219 0.30566 Eigenvalues --- 0.32075 0.32875 0.34124 0.35098 0.36447 Eigenvalues --- 0.37535 0.38758 0.40065 0.40967 0.41563 Eigenvalues --- 0.42905 0.43944 0.44344 0.44790 0.45605 Eigenvalues --- 0.46389 0.46672 0.46929 0.47283 0.47658 Eigenvalues --- 0.47696 0.48357 0.48684 0.49363 0.49628 Eigenvalues --- 0.50053 0.50404 0.50808 0.51331 0.51620 Eigenvalues --- 0.53454 0.53985 0.55122 0.56948 0.58778 Eigenvalues --- 0.60052 0.60397 0.60971 0.62152 0.62898 Eigenvalues --- 0.63701 0.64547 0.65613 0.66986 0.70248 Eigenvalues --- 0.73970 0.77087 1.35709 Eigenvalue 1 is 5.98D-05 Eigenvector: D34 D37 D31 A85 D33 1 -0.26396 -0.25485 -0.24954 -0.21993 -0.21940 D35 D36 D38 D30 D32 1 -0.21464 -0.21029 -0.20553 -0.20498 -0.20022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.80618205D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98274 0.01726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00001 -0.00001 3.28633 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 -0.00000 0.00001 0.00001 2.56617 R4 2.53480 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 0.00002 0.00002 1.84225 R7 2.54866 0.00000 0.00000 0.00001 0.00001 2.54867 R8 2.54755 -0.00000 -0.00000 0.00001 0.00001 2.54756 R9 2.71774 0.00000 -0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00001 0.00001 2.49636 R11 2.56604 0.00000 -0.00000 -0.00002 -0.00002 2.56602 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 -0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 -0.00000 -0.00001 -0.00001 2.59958 R15 2.19699 0.00000 -0.00000 -0.00000 -0.00000 2.19698 R16 2.04303 0.00000 -0.00000 -0.00001 -0.00001 2.04302 R17 2.04273 -0.00000 0.00000 -0.00001 -0.00001 2.04271 R18 2.93835 0.00000 0.00000 0.00003 0.00003 2.93838 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 -0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 0.00002 0.00002 2.87262 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 0.00000 0.00000 2.83741 R25 2.06714 -0.00000 -0.00000 -0.00001 -0.00001 2.06713 R26 2.06362 -0.00000 -0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00001 -0.00001 2.06615 R28 2.06578 0.00000 -0.00000 -0.00001 -0.00001 2.06577 R29 2.59151 -0.00000 0.00000 0.00001 0.00001 2.59152 R30 2.04241 0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 0.00000 0.00000 2.77207 R32 2.70247 0.00000 -0.00000 0.00003 0.00003 2.70249 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 0.00001 0.00001 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00001 0.00001 2.64962 R38 2.05093 0.00000 0.00000 -0.00001 -0.00001 2.05093 R39 2.64792 0.00000 -0.00000 0.00001 0.00001 2.64793 R40 2.62031 0.00000 -0.00000 0.00001 0.00001 2.62031 R41 2.05098 0.00000 -0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00001 -0.00001 2.62288 R46 2.04656 -0.00000 -0.00000 -0.00001 -0.00001 2.04654 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62371 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 -0.00001 -0.00001 2.04972 R50 2.61955 0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 -0.00000 -0.00001 -0.00001 2.05044 A1 1.56259 -0.00000 -0.00000 -0.00001 -0.00001 1.56259 A2 1.86042 0.00000 -0.00000 0.00001 0.00001 1.86043 A3 1.91552 0.00000 -0.00000 -0.00002 -0.00002 1.91550 A4 2.10058 0.00000 -0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 0.00000 0.00001 0.00001 2.26118 A6 1.78255 -0.00000 -0.00000 0.00001 0.00001 1.78255 A7 1.78328 -0.00000 -0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 -0.00000 -0.00001 -0.00001 1.96358 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 -0.00000 -0.00001 -0.00001 2.11980 A11 2.14820 0.00000 -0.00000 0.00001 0.00001 2.14821 A12 1.92817 0.00000 0.00000 0.00001 0.00001 1.92818 A13 2.14363 -0.00000 0.00000 -0.00002 -0.00002 2.14361 A14 2.21139 -0.00000 -0.00000 0.00001 0.00001 2.21139 A15 1.94110 0.00000 -0.00000 0.00001 0.00001 1.94111 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93055 -0.00000 -0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 0.00000 -0.00001 -0.00001 1.91934 A20 1.89994 -0.00000 -0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 -0.00002 -0.00002 1.92146 A22 1.92890 0.00000 -0.00000 0.00002 0.00002 1.92892 A23 1.86861 -0.00000 -0.00000 0.00001 0.00001 1.86862 A24 1.91484 -0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 -0.00000 -0.00000 -0.00001 -0.00001 1.89899 A26 1.93037 0.00000 0.00000 -0.00001 -0.00001 1.93036 A27 1.93621 0.00000 -0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00002 0.00002 1.91503 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 -0.00000 -0.00000 -0.00000 1.91550 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00001 -0.00001 1.89461 A33 1.91638 0.00000 0.00000 0.00001 0.00001 1.91639 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00001 -0.00001 1.89998 A37 1.89182 -0.00000 -0.00000 -0.00001 -0.00001 1.89181 A38 1.89416 -0.00000 -0.00000 0.00000 0.00000 1.89417 A39 1.98109 0.00000 0.00000 0.00001 0.00001 1.98110 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 -0.00002 -0.00002 2.15503 A42 1.92694 -0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00001 0.00001 2.11200 A44 2.24383 0.00000 -0.00000 -0.00001 -0.00001 2.24382 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99047 A46 2.08318 -0.00000 0.00000 0.00001 0.00001 2.08319 A47 2.20946 -0.00000 -0.00000 -0.00001 -0.00001 2.20945 A48 2.11744 0.00000 -0.00000 -0.00001 -0.00001 2.11743 A49 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A51 2.10785 0.00000 -0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 0.00000 -0.00000 -0.00001 -0.00001 2.09502 A53 2.08006 -0.00000 0.00000 0.00001 0.00001 2.08007 A54 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 -0.00000 -0.00001 -0.00001 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10341 0.00000 -0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 -0.00000 -0.00001 -0.00001 2.10648 A64 2.07896 0.00000 -0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 -0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 -0.00000 0.00000 0.00001 0.00001 2.13707 A68 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04737 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 0.00001 0.00001 2.13205 A75 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00001 -0.00001 2.08172 A79 2.12207 0.00000 -0.00000 0.00001 0.00001 2.12208 A80 2.07939 0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 -0.00000 -0.00001 -0.00001 2.05351 A83 2.14433 0.00000 0.00000 0.00001 0.00001 2.14434 A84 3.14468 0.00000 0.00000 -0.00001 -0.00001 3.14467 A85 3.14223 0.00000 -0.00000 0.00009 0.00009 3.14232 D1 -0.00078 0.00000 -0.00000 0.00001 0.00001 -0.00078 D2 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D3 0.00840 -0.00000 0.00000 -0.00002 -0.00002 0.00838 D4 -3.10463 0.00000 0.00000 0.00002 0.00002 -3.10462 D5 1.18929 0.00000 -0.00000 0.00004 0.00004 1.18933 D6 -0.92880 0.00000 -0.00000 0.00004 0.00004 -0.92876 D7 -3.03232 -0.00000 -0.00000 0.00003 0.00003 -3.03229 D8 0.01233 -0.00000 0.00000 -0.00001 -0.00001 0.01232 D9 3.04806 -0.00000 -0.00000 -0.00004 -0.00004 3.04802 D10 -0.01516 0.00000 -0.00000 0.00002 0.00002 -0.01514 D11 3.12939 -0.00000 -0.00000 0.00001 0.00001 3.12940 D12 -3.03822 -0.00000 0.00000 0.00005 0.00005 -3.03816 D13 0.10633 -0.00000 0.00000 0.00004 0.00004 0.10638 D14 -1.58724 -0.00000 -0.00000 -0.00002 -0.00002 -1.58726 D15 2.55584 -0.00000 -0.00000 -0.00002 -0.00003 2.55581 D16 0.50357 -0.00000 -0.00000 -0.00003 -0.00003 0.50354 D17 1.42501 -0.00000 -0.00000 -0.00005 -0.00006 1.42496 D18 -0.71510 -0.00000 -0.00000 -0.00006 -0.00006 -0.71516 D19 -2.76736 -0.00000 -0.00000 -0.00006 -0.00006 -2.76743 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 0.00001 0.00001 -0.00259 D23 -3.13629 0.00000 -0.00000 0.00001 0.00001 -3.13628 D24 0.01047 -0.00000 0.00000 -0.00002 -0.00002 0.01045 D25 -3.13423 0.00000 0.00000 -0.00001 -0.00001 -3.13423 D26 -0.00714 -0.00000 0.00000 0.00001 0.00001 -0.00713 D27 3.13277 -0.00000 -0.00000 0.00000 0.00000 3.13278 D28 0.01400 -0.00000 -0.00000 -0.00002 -0.00002 0.01398 D29 -3.14046 -0.00000 -0.00000 -0.00003 -0.00003 -3.14049 D30 0.88131 0.00000 -0.00000 0.00008 0.00007 0.88138 D31 3.00777 0.00000 -0.00000 0.00009 0.00009 3.00786 D32 -1.16144 0.00000 -0.00000 0.00007 0.00007 -1.16137 D33 3.01113 -0.00000 -0.00000 0.00008 0.00008 3.01121 D34 -1.14559 0.00000 -0.00000 0.00010 0.00010 -1.14550 D35 0.96838 -0.00000 -0.00000 0.00008 0.00008 0.96846 D36 -1.17290 -0.00000 -0.00000 0.00008 0.00008 -1.17282 D37 0.95356 0.00000 -0.00000 0.00010 0.00009 0.95366 D38 3.06754 -0.00000 -0.00000 0.00008 0.00008 3.06762 D39 -1.02053 -0.00000 0.00000 -0.00001 -0.00001 -1.02054 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00002 0.00002 1.04570 D46 -3.11809 0.00000 0.00000 0.00002 0.00002 -3.11807 D47 -1.05279 0.00000 0.00000 0.00002 0.00002 -1.05277 D48 -0.04909 -0.00000 -0.00000 0.00006 0.00006 -0.04903 D49 3.13922 -0.00000 -0.00000 0.00006 0.00006 3.13928 D50 2.02708 0.00000 -0.00000 0.00004 0.00004 2.02712 D51 -1.06780 0.00000 -0.00000 0.00005 0.00005 -1.06775 D52 -2.15168 -0.00000 -0.00000 0.00003 0.00003 -2.15165 D53 1.03663 -0.00000 -0.00000 0.00003 0.00003 1.03667 D54 0.99809 0.00000 0.00000 0.00003 0.00003 0.99812 D55 3.09734 0.00000 0.00000 0.00003 0.00003 3.09736 D56 -1.08689 0.00000 0.00000 0.00003 0.00003 -1.08686 D57 -1.12103 0.00000 0.00000 0.00001 0.00001 -1.12102 D58 0.97821 0.00000 0.00000 0.00001 0.00001 0.97822 D59 3.07717 0.00000 0.00000 0.00001 0.00002 3.07718 D60 3.08377 -0.00000 0.00000 0.00002 0.00002 3.08380 D61 -1.10017 -0.00000 0.00000 0.00002 0.00002 -1.10015 D62 0.99879 -0.00000 0.00000 0.00003 0.00003 0.99882 D63 2.33916 -0.00000 0.00000 0.00000 0.00000 2.33917 D64 -0.80060 -0.00000 0.00000 0.00001 0.00001 -0.80059 D65 -1.81222 -0.00000 0.00000 0.00001 0.00001 -1.81221 D66 1.33120 -0.00000 0.00000 0.00002 0.00002 1.33122 D67 0.27659 -0.00000 0.00000 0.00000 0.00000 0.27660 D68 -2.86317 -0.00000 0.00000 0.00001 0.00001 -2.86316 D69 -0.01428 0.00000 -0.00000 0.00003 0.00003 -0.01426 D70 3.14128 0.00000 0.00000 0.00003 0.00003 3.14131 D71 3.09600 -0.00000 -0.00000 -0.00001 -0.00001 3.09599 D72 -0.03162 0.00000 0.00000 -0.00001 -0.00001 -0.03163 D73 2.84877 -0.00000 -0.00000 -0.00005 -0.00006 2.84872 D74 -0.29228 -0.00000 -0.00000 -0.00006 -0.00006 -0.29234 D75 -0.30746 -0.00000 -0.00000 -0.00006 -0.00006 -0.30752 D76 2.83468 -0.00000 -0.00000 -0.00006 -0.00007 2.83461 D77 3.12862 -0.00000 -0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 -0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 -0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 0.00001 0.00001 3.10420 D81 -3.13201 0.00000 0.00000 -0.00001 -0.00001 -3.13201 D82 0.00312 0.00000 0.00000 0.00002 0.00002 0.00315 D83 0.01012 0.00000 0.00000 -0.00001 -0.00001 0.01010 D84 -3.13794 -0.00000 0.00000 0.00002 0.00002 -3.13792 D85 0.00699 -0.00000 0.00000 0.00001 0.00001 0.00700 D86 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 0.00001 0.00001 -3.11091 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00003 -0.00003 3.14116 D90 0.00305 0.00000 0.00000 -0.00001 -0.00001 0.00304 D91 0.01072 0.00000 0.00000 -0.00003 -0.00002 0.01069 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 -0.00000 0.00002 0.00002 3.13868 D94 -0.00083 -0.00000 -0.00000 0.00001 0.00001 -0.00082 D95 -0.00639 0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 -0.00000 -0.00001 -0.00001 3.13729 D97 -0.00027 -0.00000 0.00000 0.00001 0.00001 -0.00026 D98 -3.13534 0.00000 -0.00000 -0.00002 -0.00002 -3.13535 D99 3.13920 -0.00000 -0.00000 0.00002 0.00002 3.13922 D100 0.00414 0.00000 -0.00000 -0.00001 -0.00001 0.00413 D101 -3.09797 0.00000 0.00000 0.00003 0.00003 -3.09795 D102 0.02883 0.00000 0.00000 0.00001 0.00001 0.02884 D103 -0.00075 0.00000 0.00000 0.00002 0.00002 -0.00072 D104 3.12606 -0.00000 0.00000 0.00000 0.00001 3.12607 D105 -0.03498 -0.00000 -0.00000 -0.00003 -0.00003 -0.03501 D106 3.09508 -0.00000 -0.00000 -0.00002 -0.00002 3.09506 D107 -3.13113 -0.00000 -0.00000 -0.00002 -0.00002 -3.13116 D108 -0.00107 -0.00000 -0.00000 -0.00001 -0.00001 -0.00108 D109 3.14142 -0.00000 -0.00000 -0.00002 -0.00002 3.14140 D110 0.00224 -0.00000 -0.00000 -0.00001 -0.00001 0.00222 D111 0.01478 -0.00000 -0.00000 -0.00001 -0.00001 0.01478 D112 -3.12440 0.00000 -0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 -0.00000 0.00001 0.00001 -3.14103 D114 -0.00148 0.00000 0.00000 0.00002 0.00002 -0.00146 D115 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 0.00001 0.00001 3.13771 D117 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 -0.00001 -0.00001 0.00200 D121 3.13170 -0.00000 -0.00000 0.00000 0.00000 3.13171 D122 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 -0.00000 0.00001 0.00001 -0.00980 D124 -3.14007 -0.00000 -0.00000 0.00001 0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.334167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998045 7.959825 6.679536 2 9 0 -2.064837 10.775504 2.823112 3 9 0 2.419923 9.554939 0.018241 4 8 0 1.044917 8.400315 4.454257 5 7 0 1.092552 11.115193 5.123244 6 7 0 2.056530 10.809102 6.015452 7 7 0 2.800314 12.353948 4.535129 8 7 0 -0.522625 7.364108 6.467390 9 7 0 3.819414 4.317023 11.938950 10 6 0 3.054262 11.580192 5.621708 11 6 0 1.557210 12.026571 4.245243 12 6 0 -0.153808 10.397628 5.125061 13 6 0 -0.095257 9.165670 4.178149 14 6 0 -1.388762 8.304617 4.352374 15 6 0 -1.360894 7.081295 3.429162 16 6 0 -1.512501 7.859413 5.780994 17 6 0 -2.201505 7.289038 8.044135 18 6 0 -0.883905 7.041993 7.755061 19 6 0 3.024831 4.784591 11.230685 20 6 0 0.118493 6.472635 8.662181 21 6 0 -0.083107 6.450255 10.049420 22 6 0 0.864678 5.895754 10.894692 23 6 0 2.044253 5.357182 10.361326 24 6 0 2.260976 5.385311 8.977249 25 6 0 1.304601 5.938839 8.139610 26 6 0 0.032430 9.655123 2.744654 27 6 0 1.175269 9.360360 2.002043 28 6 0 1.310868 9.852748 0.711455 29 6 0 0.338009 10.644921 0.116738 30 6 0 -0.807291 10.946665 0.847644 31 6 0 -0.939675 10.451140 2.135469 32 1 0 4.000654 11.589006 6.144283 33 1 0 0.960440 12.413045 3.431012 34 1 0 0.909745 8.007553 5.336217 35 1 0 -2.252669 8.928853 4.106269 36 1 0 -2.738881 7.090472 8.960605 37 1 0 -0.979768 6.890315 10.475548 38 1 0 0.707498 5.883454 11.968482 39 1 0 3.177363 4.970827 8.569362 40 1 0 1.464423 5.958114 7.066849 41 1 0 1.957796 8.757729 2.446273 42 1 0 0.481250 11.014312 -0.892978 43 1 0 -1.600126 11.561070 0.433830 44 1 0 -0.963123 11.069000 4.832525 45 1 0 -0.321082 10.070200 6.152941 46 1 0 -0.468293 6.485546 3.631303 47 1 0 -2.245080 6.457305 3.585021 48 1 0 -1.336828 7.394309 2.382054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865278 0.000000 3 F 8.733362 5.428642 0.000000 4 O 4.635886 4.239425 4.785607 0.000000 5 N 5.395496 3.921109 5.500669 2.796494 0.000000 6 N 5.840215 5.213236 6.137713 3.043509 1.348696 7 N 7.584706 5.393717 5.327422 4.326566 2.190170 8 N 2.554915 5.224634 7.419559 2.753837 4.299554 9 N 9.349288 12.626753 13.095711 8.966144 10.005236 10 C 7.131373 5.889383 5.991901 3.938531 2.076776 11 C 6.573778 4.087400 4.972000 3.668223 1.348110 12 C 4.055732 3.015591 5.780470 2.424083 1.438164 13 C 4.017111 2.882176 4.876730 1.400714 2.470776 14 C 2.850326 2.983455 5.903736 2.437690 3.827597 15 C 3.743929 3.809201 5.661084 2.928918 5.016138 16 C 1.739052 4.190194 7.179700 2.931415 4.221261 17 C 1.716555 6.279586 9.534510 4.966026 5.832828 18 C 2.543375 6.297446 8.780009 4.057179 5.236774 19 C 8.189633 11.510127 12.200042 7.931803 9.006168 20 C 3.981887 7.574717 9.461230 4.720258 5.918295 21 C 4.704443 8.651853 10.794850 6.031668 6.885568 22 C 6.078532 9.876457 11.580397 6.912634 7.784863 23 C 6.764177 10.152216 11.168782 6.719583 7.842062 24 C 6.290064 9.254201 9.883061 5.570145 7.003580 25 C 4.972822 7.937984 8.959730 4.439384 5.994838 26 C 5.247963 2.379062 3.625395 2.349983 2.985524 27 C 6.423160 3.629748 2.350000 2.636670 3.581644 28 C 7.600519 4.087293 1.341357 4.023538 4.594051 29 C 7.836410 3.621489 2.352047 4.934779 5.084839 30 C 6.908804 2.348019 3.611055 4.787716 4.681726 31 C 5.576028 1.357960 4.070961 3.677128 3.673923 32 H 7.901850 6.962911 6.645641 4.664796 3.118345 33 H 6.786287 3.493334 4.684641 4.142001 2.136708 34 H 4.132506 4.777592 5.740724 0.974878 3.120289 35 H 2.848913 2.256522 6.239958 3.357756 4.123691 36 H 2.454836 7.190453 10.613799 6.028266 6.753044 37 H 4.430237 8.650540 11.314300 6.529578 7.126799 38 H 6.783459 10.735725 12.618259 7.931710 8.624190 39 H 7.116264 9.705376 9.731879 5.765657 7.346796 40 H 4.906167 7.326133 7.970759 3.600828 5.523709 41 H 6.566394 4.516083 2.597007 2.234523 3.670485 42 H 8.875718 4.510978 2.592015 5.978598 6.048041 43 H 7.343840 2.557683 4.511991 5.757643 5.425856 44 H 4.149618 2.310336 6.075748 3.361129 2.076644 45 H 3.449220 3.824382 6.738928 2.745905 2.037314 46 H 4.226685 4.648210 5.551322 2.575538 5.108401 47 H 3.521441 4.388603 6.639240 3.918538 5.933114 48 H 4.641961 3.486691 4.936508 3.313425 5.221206 6 7 8 9 10 6 N 0.000000 7 N 2.265198 0.000000 8 N 4.327155 6.298735 0.000000 9 N 8.963408 10.974848 7.620761 0.000000 10 C 1.321016 1.357881 5.593269 9.656429 0.000000 11 C 2.205718 1.317770 5.567962 11.124200 2.082085 12 C 2.418202 3.591942 3.337681 9.959384 3.454972 13 C 3.272115 4.321675 2.944298 9.953093 4.222943 14 C 4.572560 5.829137 2.471445 10.029065 5.664014 15 C 5.680161 6.807325 3.164412 10.338921 6.673899 16 C 4.636121 6.352433 1.302429 8.882470 5.892783 17 C 5.885343 7.936286 2.304430 7.762341 7.204529 18 C 5.085617 7.222070 1.375637 6.859417 6.376175 19 C 8.026892 10.108217 6.475131 1.162593 8.811452 20 C 5.437473 7.669066 2.454153 5.392652 6.629507 21 C 6.312725 8.577594 3.722800 4.832253 7.467528 22 C 7.026270 9.268171 4.866382 3.509036 8.056766 23 C 6.972101 9.136243 5.077337 2.592688 7.887328 24 C 6.183167 8.281620 4.238333 3.513067 7.089818 25 C 5.366275 7.508866 2.857703 4.836275 6.420749 26 C 4.015815 4.260356 4.406314 11.285905 4.595084 27 C 4.356940 4.244863 5.177566 11.452898 4.643300 28 C 5.440865 4.805718 6.533438 12.766899 5.489450 29 C 6.146145 5.339091 7.199667 13.853778 6.209465 30 C 5.909876 5.347224 6.670629 13.725000 6.172895 31 C 4.915247 4.833898 5.335657 12.505382 5.420347 32 H 2.098682 2.148332 6.197920 9.300148 1.081119 33 H 3.233169 2.146556 6.075429 12.087362 3.142751 34 H 3.102443 4.806989 1.935266 8.104460 4.176626 35 H 5.074398 6.119464 3.319092 10.931151 6.122881 36 H 6.745228 8.830159 3.347057 7.718406 8.053964 37 H 6.668467 8.912288 4.061870 5.638752 7.863085 38 H 7.843498 10.074816 5.828169 3.484050 8.845432 39 H 6.470253 8.421857 4.882212 3.491965 7.237923 40 H 4.998811 7.007203 2.506896 5.654780 6.018619 41 H 4.117878 4.243341 4.925855 10.644079 4.387701 42 H 7.088726 6.052853 8.276882 14.854475 7.027215 43 H 6.714990 6.067386 7.428280 14.636100 6.969775 44 H 3.253485 3.987856 4.073456 10.907022 4.125956 45 H 2.493575 4.192366 2.731744 9.149899 3.735670 46 H 5.545451 6.777819 2.969548 9.597080 6.505807 47 H 6.583994 7.818510 3.478103 10.542629 7.646901 48 H 6.031358 6.808062 4.165791 11.286753 6.877402 11 12 13 14 15 11 C 0.000000 12 C 2.520935 0.000000 13 C 3.304527 1.554925 0.000000 14 C 4.747964 2.550069 1.563625 0.000000 15 C 5.799747 3.915507 2.550968 1.532845 0.000000 16 C 5.398783 2.952767 2.506791 1.501490 2.481847 17 C 7.141690 4.730474 4.785799 3.914211 4.695503 18 C 6.566877 4.325532 4.233942 3.664338 4.352294 19 C 10.168411 8.881924 8.869445 8.898401 9.239761 20 C 7.240543 5.290646 5.234947 4.919595 5.472069 21 C 8.214281 6.311582 6.468806 6.131861 6.771910 22 C 9.070925 7.388695 7.531651 7.326836 7.879899 23 C 9.062253 7.593157 7.570585 7.521998 7.913437 24 C 8.184956 6.767116 6.547848 6.575135 6.839267 25 C 7.231209 5.576313 5.297661 5.214812 5.531581 26 C 3.193819 2.500468 1.520124 2.535433 3.005744 27 C 3.505210 3.549029 2.527365 3.634955 3.696340 28 C 4.156181 4.682103 3.803582 4.789677 4.712239 29 C 4.521057 5.038486 4.344072 5.138032 5.153431 30 C 4.277936 4.361740 3.843332 4.427376 4.681003 31 C 3.628713 3.091620 2.556955 3.118318 3.634133 32 H 3.125418 4.440467 5.149245 6.560788 7.512492 33 H 1.080957 2.858891 3.495448 4.821498 5.815166 34 H 4.214491 2.624536 1.921558 2.517802 3.106544 35 H 4.912265 2.756893 2.171561 1.093880 2.160372 36 H 8.065737 5.686061 5.845262 4.953056 5.700508 37 H 8.463692 6.450671 6.754023 6.297681 7.059269 38 H 9.904964 8.243302 8.491563 8.262048 8.867528 39 H 8.432462 7.239480 6.898514 7.053129 7.174364 40 H 6.692999 5.108669 4.589728 4.584224 4.740961 41 H 3.752611 3.784713 2.716770 3.877884 3.845804 42 H 5.346370 6.082796 5.428275 6.192990 6.127236 43 H 4.971149 5.045105 4.692813 5.099426 5.394221 44 H 2.759333 1.091471 2.191817 2.837873 4.246108 45 H 3.315823 1.091663 2.183798 2.738478 4.175372 46 H 5.931487 4.199357 2.760663 2.162458 1.092023 47 H 6.775693 4.719247 3.508388 2.175931 1.093362 48 H 5.771030 4.235984 2.811616 2.171065 1.093157 16 17 18 19 20 16 C 0.000000 17 C 2.433487 0.000000 18 C 2.227161 1.371373 0.000000 19 C 7.729232 6.613694 5.696845 0.000000 20 C 3.589503 2.535920 1.466914 4.230071 0.000000 21 C 4.716816 3.035183 2.501103 3.718750 1.401990 22 C 5.971335 4.412301 3.772093 2.452312 2.423569 23 C 6.315940 5.208445 4.266768 1.430098 2.799978 24 C 5.529589 4.940508 3.758805 2.454039 2.423174 25 C 4.145809 3.758315 2.480804 3.721051 1.401739 26 C 3.851072 6.218788 5.724710 10.231778 6.719581 27 C 4.874158 7.224946 6.535460 10.465485 7.335746 28 C 6.135554 8.525114 7.894920 11.801613 8.721294 29 C 6.577784 8.975227 8.533354 12.848435 9.512137 30 C 5.862285 8.192163 7.935032 12.667432 9.052127 31 C 4.509438 6.819343 6.573067 11.425850 7.716618 32 H 6.666087 7.782412 6.865045 8.551244 6.898423 33 H 5.689765 7.585133 7.137731 11.103599 7.960056 34 H 2.467194 4.186760 3.162324 7.043140 3.747545 35 H 2.120438 4.265958 4.329831 9.786941 5.693132 36 H 3.493595 1.080796 2.212831 6.609895 2.938599 37 H 4.823048 2.750162 2.726398 4.587060 2.160771 38 H 6.864242 5.083156 4.650559 2.668685 3.409646 39 H 6.173633 5.880662 4.631060 2.672188 3.408919 40 H 3.759047 4.020631 2.676392 4.598865 2.149731 41 H 4.895947 7.126913 6.261169 9.700014 6.873297 42 H 7.646591 10.047230 9.614133 13.865873 10.585816 43 H 6.504007 8.748065 8.633391 13.560345 9.826067 44 H 3.391586 5.112351 4.976371 9.814989 6.079698 45 H 2.538780 3.853241 3.471828 8.057063 4.408172 46 H 2.756638 4.808607 4.181835 8.534973 5.065000 47 H 2.706451 4.536229 4.425369 9.435365 5.600381 48 H 3.435110 5.728691 5.403561 10.204556 6.512100 21 22 23 24 25 21 C 0.000000 22 C 1.385731 0.000000 23 C 2.412002 1.402118 0.000000 24 C 2.788975 2.426269 1.401224 0.000000 25 C 2.415503 2.790316 2.412764 1.386610 0.000000 26 C 7.977728 9.013801 8.974042 7.876736 6.673436 27 C 8.649422 9.548778 9.309037 8.101437 7.028034 28 C 10.035822 10.934130 10.670894 9.443731 8.396202 29 C 10.790307 11.789667 11.654314 10.481887 9.351362 30 C 10.267172 11.368832 11.396656 10.316657 9.094568 31 C 8.909064 10.036494 10.125066 9.094875 7.838836 32 H 7.637667 8.050704 7.774740 7.038325 6.570724 33 H 8.969236 9.909126 9.949327 9.046612 8.012783 34 H 5.062135 5.946290 5.793384 4.686053 3.506352 35 H 6.794961 8.062272 8.387258 7.527027 6.153226 36 H 2.940838 4.260713 5.276805 5.282652 4.283694 37 H 1.085928 2.137011 3.392380 3.874578 3.402977 38 H 2.151539 1.085303 2.155650 3.407186 3.875547 39 H 3.874267 3.407515 2.155074 1.085327 2.151504 40 H 3.395995 3.875044 3.398662 2.147611 1.084772 41 H 8.203509 8.986745 8.615060 7.356546 6.386461 42 H 11.869507 12.856742 12.692733 11.501064 10.393555 43 H 10.994605 12.149102 12.260705 11.226670 9.971257 44 H 7.023050 8.176380 8.499224 7.738079 6.511370 45 H 5.323831 6.427769 6.746691 6.049125 4.863932 46 H 6.429762 7.408204 7.271816 6.102342 4.875128 47 H 6.816351 7.963493 8.094872 7.108434 5.797700 48 H 7.826338 8.919490 8.902268 7.776688 6.499615 26 27 28 29 30 26 C 0.000000 27 C 1.394430 0.000000 28 C 2.409846 1.387967 0.000000 29 C 2.824716 2.430118 1.388410 0.000000 30 C 2.443738 2.789183 2.387845 1.391757 0.000000 31 C 1.396330 2.383398 2.729621 2.396936 1.386204 32 H 5.571731 5.487059 6.305962 7.116008 7.182153 33 H 2.989719 3.377423 3.751521 3.807636 3.456723 34 H 3.193802 3.607950 4.995405 5.875845 5.633283 35 H 2.757380 4.045333 5.007708 5.056961 4.096256 36 H 7.272940 8.300274 9.595786 10.015755 9.188112 37 H 8.272571 9.085460 10.457559 11.096781 10.448935 38 H 9.988004 10.565869 11.951569 12.777790 12.312747 39 H 8.109282 8.148991 9.437354 10.569017 10.545759 40 H 5.865139 6.108285 7.455386 8.458073 8.290044 41 H 2.145084 1.082984 2.151087 3.407629 3.872049 42 H 3.909118 3.405638 2.147488 1.084664 2.166722 43 H 3.411418 3.873658 3.386639 2.167081 1.085045 44 H 2.710974 3.937486 4.861432 4.910340 3.989803 45 H 3.451620 4.469104 5.685096 6.099218 5.399145 46 H 3.329127 3.690574 4.798851 5.504787 5.269275 47 H 4.014886 4.757345 5.694838 6.019756 5.451130 48 H 2.667889 3.212538 3.980593 4.301537 3.905645 31 32 33 34 35 31 C 0.000000 32 H 6.463140 0.000000 33 H 3.022903 4.157377 0.000000 34 H 4.431282 4.799322 4.800077 0.000000 35 H 2.815202 7.094643 4.787446 3.516024 0.000000 36 H 7.817527 8.578450 8.520045 5.223954 5.213504 37 H 9.068517 8.101984 9.159173 5.588488 6.807615 38 H 10.966544 8.793150 10.751183 6.967040 8.935963 39 H 9.401001 7.096415 9.311498 4.981669 8.066623 40 H 7.091225 6.244240 7.425594 2.739152 5.604203 41 H 3.370398 5.085733 3.914814 3.164325 4.529116 42 H 3.392298 7.889203 4.569789 6.930158 6.067613 43 H 2.136285 7.998674 4.033046 6.554413 4.565215 44 H 2.767023 5.160445 2.733275 3.624058 2.602039 45 H 4.082629 4.580856 3.813152 2.537022 3.036868 46 H 4.264464 7.234076 6.100544 2.668750 3.062570 47 H 4.444773 8.478996 6.765347 3.927197 2.525928 48 H 3.092370 7.761351 5.618316 3.761681 2.483246 36 37 38 39 40 36 H 0.000000 37 H 2.330148 0.000000 38 H 4.730934 2.467689 0.000000 39 H 6.296658 4.959810 4.299668 0.000000 40 H 4.747242 4.296778 4.960295 2.483233 0.000000 41 H 8.202137 8.751330 10.024828 7.302067 5.425032 42 H 11.084173 12.181351 13.848973 11.546801 9.481066 43 H 9.694788 11.092200 13.061724 11.508370 9.207687 44 H 6.001920 7.021779 8.977903 8.264096 6.083283 45 H 4.754735 5.406520 7.239291 6.639413 4.575205 46 H 5.824342 6.875255 8.441182 6.322152 3.977003 47 H 5.435223 7.019108 8.906708 7.513731 5.112018 48 H 6.733157 8.117028 9.917740 8.033304 5.644198 41 42 43 44 45 41 H 0.000000 42 H 4.292197 0.000000 43 H 4.956557 2.528140 0.000000 44 H 4.423567 5.905133 4.471736 0.000000 45 H 4.544805 7.154025 6.047056 1.775758 0.000000 46 H 3.528884 6.471513 6.104573 4.764015 4.385210 47 H 4.924720 6.946342 6.032776 4.946455 4.832080 48 H 3.566173 5.209191 4.607255 4.432587 4.734103 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772237 1.774831 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343084 0.0740513 0.0660911 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2623380987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2079764371 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000024 0.000006 -0.000004 Rot= 1.000000 0.000000 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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000700 0.000001615 2 9 0.000003191 -0.000001691 -0.000001109 3 9 0.000000600 0.000000439 0.000000419 4 8 -0.000002555 -0.000005137 0.000005251 5 7 0.000010780 0.000003029 0.000003363 6 7 0.000001141 -0.000000683 -0.000000177 7 7 -0.000002108 0.000006346 -0.000002165 8 7 -0.000002399 -0.000001235 -0.000001190 9 7 0.000004139 -0.000003883 0.000002142 10 6 -0.000010873 -0.000006688 0.000005196 11 6 -0.000003966 -0.000004366 0.000000658 12 6 -0.000001689 -0.000005585 -0.000002691 13 6 -0.000000558 0.000009805 0.000002889 14 6 0.000001844 -0.000001716 0.000001415 15 6 0.000004317 -0.000002109 0.000001496 16 6 0.000006013 0.000002021 -0.000006652 17 6 0.000002928 -0.000004112 -0.000001017 18 6 -0.000001958 -0.000000008 0.000004044 19 6 -0.000013327 0.000010246 -0.000004948 20 6 0.000000544 -0.000000852 -0.000002960 21 6 0.000000594 -0.000001747 -0.000003179 22 6 0.000004560 -0.000002453 -0.000002524 23 6 0.000005615 -0.000003027 -0.000001457 24 6 -0.000005272 0.000002459 0.000004534 25 6 0.000000620 0.000002014 0.000004101 26 6 -0.000001297 -0.000001374 0.000003874 27 6 -0.000001998 0.000002523 0.000002275 28 6 0.000003668 0.000001460 -0.000003294 29 6 -0.000003241 0.000000793 0.000001805 30 6 0.000004897 -0.000002578 0.000001779 31 6 -0.000003049 -0.000000945 0.000002558 32 1 0.000001772 0.000001222 0.000002335 33 1 -0.000002299 0.000002957 -0.000004266 34 1 -0.000000568 0.000005317 -0.000009026 35 1 -0.000000772 0.000001050 -0.000002091 36 1 -0.000001666 -0.000000931 -0.000000789 37 1 -0.000001269 -0.000000368 0.000001400 38 1 -0.000001166 -0.000000441 0.000002887 39 1 0.000001391 -0.000000344 0.000000125 40 1 -0.000000055 -0.000000480 0.000000524 41 1 0.000004504 -0.000001900 0.000002929 42 1 0.000001411 0.000001738 -0.000001947 43 1 -0.000001251 0.000001145 -0.000002029 44 1 -0.000001410 0.000000433 -0.000000866 45 1 -0.000000653 -0.000000197 -0.000000726 46 1 0.000001080 0.000001109 0.000000507 47 1 -0.000001464 -0.000001689 -0.000000377 48 1 0.000000617 0.000001133 -0.000004639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013327 RMS 0.000003454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010305 RMS 0.000002068 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 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= 2.31D-09 DEPred=-1.33D-11 R=-1.73D+02 Trust test=-1.73D+02 RLast= 3.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00010 0.00230 0.00287 0.00335 0.00429 Eigenvalues --- 0.00651 0.00776 0.00913 0.01479 0.01615 Eigenvalues --- 0.01747 0.01851 0.01990 0.02014 0.02070 Eigenvalues --- 0.02113 0.02121 0.02141 0.02162 0.02177 Eigenvalues --- 0.02185 0.02196 0.02224 0.02253 0.02293 Eigenvalues --- 0.02319 0.02333 0.02366 0.02438 0.02539 Eigenvalues --- 0.02562 0.03389 0.03490 0.04498 0.04616 Eigenvalues --- 0.04650 0.04962 0.05268 0.05396 0.05529 Eigenvalues --- 0.05657 0.05739 0.05790 0.06547 0.07229 Eigenvalues --- 0.07944 0.08323 0.08557 0.09145 0.10937 Eigenvalues --- 0.13063 0.14437 0.14828 0.14958 0.15411 Eigenvalues --- 0.15580 0.15706 0.15873 0.15911 0.15968 Eigenvalues --- 0.15997 0.16015 0.16099 0.16534 0.18439 Eigenvalues --- 0.18573 0.18869 0.19837 0.20731 0.21071 Eigenvalues --- 0.21939 0.22059 0.22314 0.22562 0.22886 Eigenvalues --- 0.23230 0.23562 0.23915 0.24245 0.24793 Eigenvalues --- 0.24970 0.25368 0.26333 0.26782 0.26812 Eigenvalues --- 0.28341 0.28975 0.29517 0.30138 0.31103 Eigenvalues --- 0.32548 0.33287 0.35684 0.35802 0.36560 Eigenvalues --- 0.37838 0.38793 0.39619 0.41098 0.42249 Eigenvalues --- 0.42972 0.43869 0.44091 0.44988 0.45941 Eigenvalues --- 0.46269 0.46403 0.46719 0.46982 0.47368 Eigenvalues --- 0.47974 0.48412 0.48707 0.49311 0.49583 Eigenvalues --- 0.49927 0.50301 0.50622 0.51257 0.51619 Eigenvalues --- 0.53156 0.53917 0.54364 0.55123 0.58372 Eigenvalues --- 0.59699 0.60256 0.60986 0.62264 0.62873 Eigenvalues --- 0.63347 0.64582 0.65597 0.67007 0.70024 Eigenvalues --- 0.73569 0.77126 1.34699 Eigenvalue 1 is 9.85D-05 Eigenvector: D75 D73 D76 D74 D13 1 0.33231 0.32907 0.32032 0.31708 0.20804 D38 D32 D36 D37 D35 1 -0.20713 -0.19750 -0.19507 -0.19328 -0.18913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.14643710D-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 -0.99576. Iteration 1 RMS(Cart)= 0.00021656 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 3.28633 0.00000 0.00001 0.00001 0.00002 3.28636 R2 3.24382 0.00000 -0.00000 -0.00000 -0.00000 3.24382 R3 2.56617 -0.00000 -0.00001 0.00000 -0.00001 2.56616 R4 2.53480 -0.00000 -0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84225 -0.00001 -0.00002 -0.00001 -0.00003 1.84223 R7 2.54867 -0.00000 -0.00001 0.00001 -0.00000 2.54866 R8 2.54756 -0.00000 -0.00001 -0.00000 -0.00001 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49636 -0.00001 -0.00001 -0.00000 -0.00002 2.49634 R11 2.56602 0.00001 0.00002 0.00000 0.00002 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 0.00000 2.49023 R13 2.46123 0.00000 -0.00000 0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00001 0.00000 0.00001 2.59959 R15 2.19698 0.00001 0.00000 0.00000 0.00001 2.19699 R16 2.04302 0.00000 0.00001 0.00000 0.00001 2.04303 R17 2.04271 0.00001 0.00001 0.00000 0.00002 2.04273 R18 2.93838 -0.00001 -0.00003 -0.00001 -0.00004 2.93834 R19 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00001 2.06294 R21 2.95482 -0.00000 -0.00000 -0.00002 -0.00002 2.95480 R22 2.87262 -0.00001 -0.00002 -0.00001 -0.00003 2.87259 R23 2.89666 0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.83741 -0.00000 -0.00000 -0.00000 -0.00001 2.83740 R25 2.06713 0.00000 0.00001 -0.00001 -0.00000 2.06713 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06615 0.00000 0.00001 -0.00000 0.00000 2.06616 R28 2.06577 0.00000 0.00001 -0.00000 0.00001 2.06578 R29 2.59152 -0.00000 -0.00001 -0.00001 -0.00002 2.59150 R30 2.04241 0.00000 0.00000 -0.00001 -0.00000 2.04240 R31 2.77207 -0.00000 -0.00000 -0.00001 -0.00001 2.77205 R32 2.70249 -0.00001 -0.00003 -0.00001 -0.00003 2.70246 R33 2.64938 0.00000 0.00000 -0.00001 -0.00000 2.64937 R34 2.64890 -0.00000 -0.00001 -0.00001 -0.00001 2.64889 R35 2.61865 0.00000 0.00000 0.00000 0.00001 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64962 -0.00001 -0.00001 -0.00000 -0.00001 2.64961 R38 2.05093 0.00000 0.00001 0.00000 0.00001 2.05094 R39 2.64793 -0.00001 -0.00001 -0.00000 -0.00001 2.64791 R40 2.62031 -0.00000 -0.00001 -0.00000 -0.00001 2.62030 R41 2.05097 0.00000 0.00000 -0.00000 0.00000 2.05097 R42 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00001 2.63510 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00001 2.63867 R45 2.62288 0.00000 0.00001 0.00001 0.00002 2.62289 R46 2.04654 0.00001 0.00001 0.00000 0.00002 2.04656 R47 2.62371 0.00000 0.00000 -0.00000 0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00001 2.63003 R49 2.04972 0.00000 0.00001 -0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00001 -0.00001 2.61954 R51 2.05044 0.00000 0.00001 -0.00000 0.00001 2.05044 A1 1.56259 0.00000 0.00001 0.00000 0.00001 1.56260 A2 1.86043 -0.00000 -0.00001 -0.00000 -0.00001 1.86042 A3 1.91550 0.00001 0.00002 0.00001 0.00003 1.91553 A4 2.10058 -0.00000 -0.00000 0.00000 -0.00000 2.10058 A5 2.26118 -0.00000 -0.00001 0.00001 -0.00001 2.26118 A6 1.78255 -0.00000 -0.00001 -0.00001 -0.00002 1.78254 A7 1.78328 -0.00000 -0.00000 0.00000 -0.00000 1.78328 A8 1.96358 0.00000 0.00001 -0.00000 0.00001 1.96358 A9 2.01515 0.00000 0.00000 0.00000 0.00001 2.01515 A10 2.11980 -0.00000 0.00001 -0.00000 0.00000 2.11981 A11 2.14821 -0.00000 -0.00001 -0.00000 -0.00001 2.14819 A12 1.92818 -0.00000 -0.00001 -0.00001 -0.00002 1.92816 A13 2.14361 0.00000 0.00002 -0.00000 0.00002 2.14362 A14 2.21139 0.00000 -0.00001 0.00001 0.00000 2.21139 A15 1.94111 -0.00000 -0.00001 -0.00002 -0.00003 1.94109 A16 1.91278 0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 -0.00000 0.00001 0.00001 1.93057 A19 1.91934 0.00000 0.00001 -0.00000 0.00001 1.91934 A20 1.89994 -0.00000 -0.00000 0.00001 0.00001 1.89995 A21 1.92146 0.00000 0.00002 -0.00001 0.00000 1.92147 A22 1.92892 -0.00000 -0.00002 0.00000 -0.00002 1.92890 A23 1.86862 -0.00000 -0.00001 -0.00001 -0.00002 1.86860 A24 1.91484 -0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89899 0.00000 0.00001 0.00001 0.00002 1.89901 A26 1.93036 0.00000 0.00001 0.00000 0.00001 1.93038 A27 1.93621 0.00000 -0.00000 0.00000 0.00000 1.93621 A28 1.91503 -0.00000 -0.00002 -0.00002 -0.00003 1.91499 A29 1.89021 0.00000 0.00000 -0.00001 -0.00000 1.89021 A30 1.91550 0.00000 0.00000 0.00001 0.00001 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00001 1.91165 A32 1.89461 0.00000 0.00001 0.00001 0.00002 1.89463 A33 1.91639 -0.00000 -0.00001 0.00000 -0.00001 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89998 0.00000 0.00001 -0.00000 0.00001 1.89999 A37 1.89181 0.00000 0.00001 0.00000 0.00001 1.89182 A38 1.89417 0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98110 -0.00000 -0.00001 -0.00001 -0.00002 1.98108 A40 2.14705 0.00000 -0.00000 0.00001 0.00001 2.14706 A41 2.15503 0.00000 0.00002 -0.00000 0.00001 2.15504 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11200 -0.00000 -0.00001 0.00002 0.00001 2.11201 A44 2.24382 0.00000 0.00001 -0.00002 -0.00001 2.24381 A45 1.99047 -0.00000 -0.00000 0.00001 0.00001 1.99047 A46 2.08319 -0.00000 -0.00001 -0.00000 -0.00001 2.08318 A47 2.20945 0.00000 0.00001 -0.00001 -0.00000 2.20945 A48 2.11743 0.00000 0.00001 -0.00001 0.00000 2.11743 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07656 -0.00000 -0.00001 0.00001 0.00000 2.07656 A51 2.10784 -0.00000 0.00000 -0.00001 -0.00000 2.10784 A52 2.09502 0.00000 0.00001 -0.00001 0.00000 2.09503 A53 2.08007 -0.00000 -0.00001 0.00002 0.00000 2.08008 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 0.00001 0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 -0.00000 -0.00001 2.09368 A58 2.09723 0.00000 0.00001 -0.00000 0.00001 2.09723 A59 2.09226 0.00000 -0.00000 0.00001 0.00000 2.09227 A60 2.09213 0.00000 0.00000 -0.00000 0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00001 2.08764 A62 2.10341 -0.00000 -0.00000 0.00001 0.00001 2.10341 A63 2.10648 0.00000 0.00001 -0.00000 0.00000 2.10648 A64 2.07896 -0.00000 -0.00000 -0.00001 -0.00001 2.07896 A65 2.09772 -0.00000 -0.00000 0.00001 0.00001 2.09773 A66 2.09785 -0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13707 -0.00000 -0.00001 -0.00000 -0.00001 2.13706 A68 2.04737 0.00000 0.00000 0.00000 0.00001 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 -0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00001 2.07677 A74 2.13205 -0.00000 -0.00001 -0.00000 -0.00001 2.13204 A75 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08172 0.00000 0.00001 0.00000 0.00001 2.08173 A79 2.12208 -0.00000 -0.00001 -0.00000 -0.00001 2.12206 A80 2.07939 0.00000 0.00000 0.00000 0.00001 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00001 -0.00001 2.08527 A82 2.05351 0.00000 0.00001 0.00001 0.00002 2.05353 A83 2.14434 -0.00000 -0.00001 0.00000 -0.00000 2.14434 A84 3.14467 0.00000 0.00001 0.00000 0.00002 3.14469 A85 3.14232 -0.00000 -0.00009 0.00008 -0.00001 3.14231 D1 -0.00078 -0.00000 -0.00001 -0.00001 -0.00002 -0.00079 D2 -3.14070 -0.00000 -0.00001 0.00005 0.00004 -3.14066 D3 0.00838 0.00000 0.00002 0.00001 0.00003 0.00840 D4 -3.10462 -0.00000 -0.00002 0.00002 0.00001 -3.10461 D5 1.18933 -0.00000 -0.00004 0.00009 0.00005 1.18938 D6 -0.92876 0.00000 -0.00004 0.00010 0.00006 -0.92870 D7 -3.03229 0.00000 -0.00003 0.00010 0.00007 -3.03223 D8 0.01232 0.00000 0.00001 -0.00002 -0.00001 0.01231 D9 3.04802 0.00000 0.00004 0.00011 0.00015 3.04817 D10 -0.01514 -0.00000 -0.00002 0.00003 0.00001 -0.01513 D11 3.12940 -0.00000 -0.00001 -0.00005 -0.00006 3.12935 D12 -3.03816 -0.00000 -0.00005 -0.00012 -0.00017 -3.03833 D13 0.10638 -0.00000 -0.00004 -0.00019 -0.00024 0.10614 D14 -1.58726 0.00000 0.00002 -0.00011 -0.00009 -1.58735 D15 2.55581 0.00000 0.00003 -0.00011 -0.00009 2.55573 D16 0.50354 -0.00000 0.00003 -0.00013 -0.00010 0.50344 D17 1.42496 0.00000 0.00005 0.00005 0.00010 1.42506 D18 -0.71516 0.00000 0.00006 0.00005 0.00011 -0.71505 D19 -2.76743 -0.00000 0.00006 0.00004 0.00010 -2.76733 D20 -0.00606 -0.00000 -0.00000 0.00001 0.00000 -0.00605 D21 3.12778 -0.00000 0.00000 0.00002 0.00002 3.12780 D22 -0.00259 -0.00000 -0.00001 0.00001 0.00000 -0.00259 D23 -3.13628 -0.00000 -0.00001 -0.00000 -0.00002 -3.13630 D24 0.01045 0.00000 0.00002 -0.00002 -0.00001 0.01044 D25 -3.13423 -0.00000 0.00001 0.00006 0.00006 -3.13417 D26 -0.00713 -0.00000 -0.00001 0.00001 0.00000 -0.00713 D27 3.13278 -0.00000 -0.00000 -0.00005 -0.00005 3.13272 D28 0.01398 0.00000 0.00002 -0.00000 0.00002 0.01400 D29 -3.14049 0.00000 0.00003 -0.00001 0.00002 -3.14047 D30 0.88138 -0.00000 -0.00007 0.00017 0.00009 0.88147 D31 3.00786 -0.00000 -0.00009 0.00017 0.00008 3.00793 D32 -1.16137 -0.00000 -0.00007 0.00018 0.00011 -1.16126 D33 3.01121 0.00000 -0.00008 0.00016 0.00008 3.01129 D34 -1.14550 -0.00000 -0.00010 0.00016 0.00006 -1.14543 D35 0.96846 0.00000 -0.00008 0.00017 0.00009 0.96856 D36 -1.17282 0.00000 -0.00008 0.00018 0.00010 -1.17272 D37 0.95366 -0.00000 -0.00009 0.00018 0.00008 0.95374 D38 3.06762 0.00000 -0.00007 0.00019 0.00011 3.06773 D39 -1.02054 0.00000 0.00001 0.00001 0.00002 -1.02052 D40 1.09888 0.00000 0.00000 0.00001 0.00001 1.09889 D41 -3.11900 0.00000 0.00000 0.00001 0.00001 -3.11899 D42 3.14064 0.00000 0.00000 0.00002 0.00003 3.14066 D43 -1.02313 0.00000 -0.00000 0.00002 0.00002 -1.02311 D44 1.04217 0.00000 -0.00000 0.00002 0.00002 1.04219 D45 1.04570 -0.00000 -0.00002 0.00000 -0.00001 1.04568 D46 -3.11807 -0.00000 -0.00002 0.00000 -0.00002 -3.11809 D47 -1.05277 -0.00000 -0.00002 0.00000 -0.00002 -1.05279 D48 -0.04903 -0.00000 -0.00006 0.00006 0.00000 -0.04903 D49 3.13928 -0.00000 -0.00006 0.00002 -0.00004 3.13924 D50 2.02712 0.00000 -0.00004 0.00005 0.00001 2.02713 D51 -1.06775 0.00000 -0.00005 0.00001 -0.00003 -1.06778 D52 -2.15165 0.00000 -0.00003 0.00006 0.00003 -2.15162 D53 1.03667 0.00000 -0.00003 0.00002 -0.00001 1.03665 D54 0.99812 -0.00000 -0.00003 -0.00004 -0.00006 0.99806 D55 3.09736 -0.00000 -0.00003 -0.00004 -0.00006 3.09730 D56 -1.08686 -0.00000 -0.00003 -0.00004 -0.00007 -1.08693 D57 -1.12102 0.00000 -0.00001 -0.00002 -0.00003 -1.12105 D58 0.97822 0.00000 -0.00001 -0.00002 -0.00003 0.97819 D59 3.07718 0.00000 -0.00002 -0.00002 -0.00004 3.07715 D60 3.08380 -0.00000 -0.00002 -0.00004 -0.00006 3.08373 D61 -1.10015 -0.00000 -0.00002 -0.00004 -0.00006 -1.10021 D62 0.99882 -0.00000 -0.00003 -0.00004 -0.00007 0.99875 D63 2.33917 -0.00000 -0.00000 -0.00010 -0.00011 2.33906 D64 -0.80059 -0.00000 -0.00001 -0.00004 -0.00005 -0.80064 D65 -1.81221 -0.00000 -0.00001 -0.00011 -0.00012 -1.81233 D66 1.33122 -0.00000 -0.00002 -0.00004 -0.00006 1.33116 D67 0.27660 0.00000 -0.00000 -0.00009 -0.00010 0.27650 D68 -2.86316 0.00000 -0.00001 -0.00003 -0.00004 -2.86320 D69 -0.01426 -0.00000 -0.00003 -0.00000 -0.00003 -0.01429 D70 3.14131 -0.00000 -0.00003 -0.00000 -0.00003 3.14128 D71 3.09599 -0.00000 0.00001 -0.00002 -0.00001 3.09598 D72 -0.03163 0.00000 0.00001 -0.00002 -0.00001 -0.03164 D73 2.84872 0.00000 0.00006 -0.00032 -0.00026 2.84846 D74 -0.29234 0.00000 0.00006 -0.00031 -0.00024 -0.29258 D75 -0.30752 -0.00000 0.00006 -0.00032 -0.00026 -0.30778 D76 2.83461 0.00000 0.00007 -0.00031 -0.00024 2.83437 D77 3.12862 -0.00000 0.00000 -0.00002 -0.00002 3.12861 D78 -0.03686 -0.00000 0.00000 -0.00004 -0.00004 -0.03690 D79 -0.01351 -0.00000 -0.00000 -0.00003 -0.00003 -0.01354 D80 3.10420 -0.00000 -0.00001 -0.00005 -0.00006 3.10414 D81 -3.13201 0.00000 0.00001 0.00002 0.00003 -3.13199 D82 0.00315 -0.00000 -0.00002 0.00002 -0.00001 0.00314 D83 0.01010 0.00000 0.00001 0.00003 0.00005 0.01015 D84 -3.13792 -0.00000 -0.00002 0.00003 0.00001 -3.13791 D85 0.00700 -0.00000 -0.00001 0.00001 -0.00000 0.00700 D86 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 -0.00000 -0.00001 0.00003 0.00002 -3.11089 D88 0.01945 0.00000 0.00000 0.00002 0.00002 0.01947 D89 3.14116 0.00000 0.00003 0.00002 0.00005 3.14121 D90 0.00304 0.00000 0.00001 0.00002 0.00002 0.00307 D91 0.01069 0.00000 0.00002 0.00003 0.00005 0.01075 D92 -3.12742 -0.00000 -0.00000 0.00002 0.00002 -3.12740 D93 3.13868 -0.00000 -0.00002 -0.00002 -0.00004 3.13864 D94 -0.00082 -0.00000 -0.00001 -0.00001 -0.00002 -0.00084 D95 -0.00639 0.00000 0.00000 -0.00001 -0.00001 -0.00640 D96 3.13729 0.00000 0.00001 -0.00000 0.00001 3.13730 D97 -0.00026 -0.00000 -0.00001 -0.00001 -0.00002 -0.00028 D98 -3.13535 0.00000 0.00002 -0.00001 0.00001 -3.13534 D99 3.13922 -0.00000 -0.00002 -0.00002 -0.00004 3.13918 D100 0.00413 0.00000 0.00001 -0.00001 -0.00001 0.00412 D101 -3.09795 -0.00000 -0.00003 -0.00003 -0.00006 -3.09801 D102 0.02884 -0.00000 -0.00001 -0.00003 -0.00004 0.02880 D103 -0.00072 -0.00000 -0.00002 -0.00000 -0.00002 -0.00075 D104 3.12607 -0.00000 -0.00001 0.00000 -0.00000 3.12607 D105 -0.03501 0.00000 0.00003 0.00001 0.00004 -0.03497 D106 3.09506 0.00000 0.00002 0.00003 0.00005 3.09511 D107 -3.13116 0.00000 0.00002 -0.00002 0.00000 -3.13115 D108 -0.00108 0.00000 0.00001 -0.00001 0.00001 -0.00108 D109 3.14140 0.00000 0.00002 0.00001 0.00004 3.14144 D110 0.00222 0.00000 0.00001 0.00001 0.00002 0.00224 D111 0.01478 0.00000 0.00001 0.00001 0.00001 0.01479 D112 -3.12440 0.00000 -0.00000 0.00000 -0.00000 -3.12440 D113 -3.14103 -0.00000 -0.00001 -0.00001 -0.00002 -3.14105 D114 -0.00146 -0.00000 -0.00002 -0.00001 -0.00003 -0.00149 D115 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D116 3.13771 -0.00000 -0.00001 -0.00000 -0.00001 3.13770 D117 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 D118 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14155 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00001 0.00001 0.00002 0.00202 D121 3.13171 0.00000 -0.00000 0.00002 0.00002 3.13172 D122 0.00144 0.00000 0.00000 0.00001 0.00001 0.00145 D123 -0.00980 -0.00000 -0.00001 0.00001 -0.00000 -0.00980 D124 -3.14007 -0.00000 -0.00001 -0.00000 -0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001231 0.000006 NO RMS Displacement 0.000217 0.000004 NO Predicted change in Energy=-2.304676D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998003 7.959899 6.679562 2 9 0 -2.064786 10.775486 2.823106 3 9 0 2.420022 9.554875 0.018322 4 8 0 1.044892 8.400297 4.454282 5 7 0 1.092479 11.115184 5.123246 6 7 0 2.056477 10.809179 6.015461 7 7 0 2.800049 12.354217 4.535220 8 7 0 -0.522628 7.364044 6.467345 9 7 0 3.819340 4.316807 11.938846 10 6 0 3.054093 11.580433 5.621769 11 6 0 1.556995 12.026677 4.245299 12 6 0 -0.153854 10.397569 5.125115 13 6 0 -0.095271 9.165665 4.178171 14 6 0 -1.388759 8.304596 4.352341 15 6 0 -1.360847 7.081288 3.429111 16 6 0 -1.512490 7.859382 5.780955 17 6 0 -2.201461 7.289088 8.044147 18 6 0 -0.883888 7.041990 7.755042 19 6 0 3.024791 4.784463 11.230592 20 6 0 0.118513 6.472631 8.662148 21 6 0 -0.082907 6.450586 10.049415 22 6 0 0.864879 5.896061 10.894675 23 6 0 2.044261 5.357131 10.361258 24 6 0 2.260811 5.384948 8.977156 25 6 0 1.304450 5.938513 8.139535 26 6 0 0.032480 9.655133 2.744703 27 6 0 1.175346 9.360365 2.002129 28 6 0 1.310965 9.852717 0.711519 29 6 0 0.338107 10.644870 0.116772 30 6 0 -0.807200 10.946630 0.847656 31 6 0 -0.939613 10.451131 2.135484 32 1 0 4.000490 11.589352 6.144345 33 1 0 0.960194 12.413072 3.431041 34 1 0 0.909661 8.007475 5.336192 35 1 0 -2.252665 8.928827 4.106223 36 1 0 -2.738810 7.090563 8.960639 37 1 0 -0.979409 6.890946 10.475574 38 1 0 0.707847 5.884019 11.968495 39 1 0 3.177054 4.970175 8.569234 40 1 0 1.464130 5.957542 7.066748 41 1 0 1.957872 8.757742 2.446394 42 1 0 0.481365 11.014242 -0.892951 43 1 0 -1.600029 11.561018 0.433801 44 1 0 -0.963209 11.068919 4.832637 45 1 0 -0.321058 10.070101 6.152991 46 1 0 -0.468210 6.485591 3.631233 47 1 0 -2.245001 6.457252 3.584981 48 1 0 -1.336824 7.394320 2.382001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865252 0.000000 3 F 8.733330 5.428646 0.000000 4 O 4.635819 4.239382 4.785580 0.000000 5 N 5.395367 3.921016 5.500653 2.796496 0.000000 6 N 5.840137 5.213164 6.137680 3.043566 1.348695 7 N 7.584566 5.393547 5.327579 4.326732 2.190153 8 N 2.554909 5.224621 7.419489 2.753790 4.299561 9 N 9.349244 12.626726 13.095584 8.966111 10.005304 10 C 7.131273 5.889260 5.991957 3.938677 2.076755 11 C 6.573608 4.087225 4.972118 3.668318 1.348104 12 C 4.055579 3.015582 5.780511 2.424067 1.438166 13 C 4.017048 2.882137 4.876733 1.400713 2.470737 14 C 2.850340 2.983433 5.903705 2.437665 3.827564 15 C 3.744017 3.809183 5.661014 2.928880 5.016096 16 C 1.739065 4.190175 7.179644 2.931357 4.221219 17 C 1.716554 6.279564 9.534451 4.965956 5.832728 18 C 2.543363 6.297421 8.779934 4.057118 5.236725 19 C 8.189586 11.510082 12.199900 7.931748 9.006194 20 C 3.981870 7.574680 9.461125 4.720191 5.918254 21 C 4.704437 8.651714 10.794633 6.031485 6.885285 22 C 6.078525 9.876333 11.580174 6.912471 7.784628 23 C 6.764149 10.152171 11.168642 6.719520 7.842055 24 C 6.290026 9.254243 9.883033 5.570204 7.003801 25 C 4.972788 7.938040 8.959725 4.439464 5.995069 26 C 5.247929 2.379047 3.625404 2.349947 2.985434 27 C 6.423124 3.629742 2.350008 2.636628 3.581568 28 C 7.600493 4.087297 1.341357 4.023505 4.594006 29 C 7.836384 3.621491 2.352053 4.934739 5.084787 30 C 6.908784 2.348023 3.611058 4.787673 4.681652 31 C 5.576006 1.357955 4.070970 3.677092 3.673838 32 H 7.901790 6.962800 6.645685 4.664970 3.118334 33 H 6.786085 3.493104 4.684767 4.142048 2.136720 34 H 4.132402 4.777533 5.740677 0.974864 3.120356 35 H 2.848933 2.256511 6.239942 3.357733 4.123649 36 H 2.454840 7.190430 10.613737 6.028189 6.752921 37 H 4.430247 8.650316 11.314007 6.529310 7.126312 38 H 6.783467 10.735553 12.617978 7.931497 8.623831 39 H 7.116224 9.705489 9.731940 5.765820 7.347205 40 H 4.906116 7.326277 7.970875 3.601082 5.524183 41 H 6.566350 4.516080 2.597025 2.234483 3.670418 42 H 8.875695 4.510982 2.592019 5.978560 6.047997 43 H 7.343836 2.557702 4.511989 5.757607 5.425797 44 H 4.149400 2.310366 6.075871 3.361125 2.076644 45 H 3.449096 3.824434 6.738927 2.745847 2.037317 46 H 4.226789 4.648153 5.551172 2.575459 5.108325 47 H 3.521561 4.388630 6.639184 3.918483 5.933074 48 H 4.642027 3.486658 4.936483 3.313444 5.221184 6 7 8 9 10 6 N 0.000000 7 N 2.265205 0.000000 8 N 4.327232 6.298819 0.000000 9 N 8.963541 10.975089 7.620739 0.000000 10 C 1.321008 1.357891 5.593377 9.656672 0.000000 11 C 2.205733 1.317771 5.567986 11.124341 2.082092 12 C 2.418202 3.591934 3.337641 9.959360 3.454961 13 C 3.272123 4.321715 2.944281 9.953074 4.222982 14 C 4.572588 5.829150 2.471450 10.029049 5.664053 15 C 5.680183 6.807372 3.164400 10.338872 6.673961 16 C 4.636143 6.352432 1.302428 8.882448 5.892813 17 C 5.885291 7.936195 2.304431 7.762293 7.204471 18 C 5.085628 7.222078 1.375642 6.859387 6.376207 19 C 8.026982 10.108397 6.475102 1.162598 8.811638 20 C 5.437491 7.669108 2.454147 5.392629 6.629568 21 C 6.312455 8.577333 3.722766 4.832235 7.467272 22 C 7.026049 9.267973 4.866354 3.509014 8.056567 23 C 6.972154 9.136363 5.077320 2.592675 7.887458 24 C 6.183500 8.282045 4.238337 3.513054 7.090271 25 C 5.366621 7.509271 2.857721 4.836255 6.421188 26 C 4.015750 4.260334 4.406279 11.285845 4.595045 27 C 4.356867 4.244922 5.177506 11.452796 4.643295 28 C 5.440809 4.805784 6.533383 12.766797 5.489449 29 C 6.146082 5.339074 7.199616 13.853693 6.209417 30 C 5.909801 5.347119 6.670593 13.724938 6.172799 31 C 4.915178 4.833792 5.335635 12.505338 5.420258 32 H 2.098682 2.148339 6.198077 9.300482 1.081125 33 H 3.233193 2.146566 6.075408 12.087472 3.142769 34 H 3.102602 4.807212 1.935191 8.104462 4.176862 35 H 5.074408 6.119416 3.319107 10.931146 6.122873 36 H 6.745144 8.830026 3.347054 7.718340 8.053864 37 H 6.667966 8.911759 4.061818 5.638737 7.862560 38 H 7.843126 10.074440 5.828138 3.484024 8.845051 39 H 6.470813 8.422557 4.882232 3.491948 7.238658 40 H 4.999447 7.007907 2.506938 5.654765 6.019373 41 H 4.117809 4.243476 4.925781 10.643947 4.387743 42 H 7.088665 6.052839 8.276829 14.854384 7.027167 43 H 6.714926 6.067248 7.428260 14.636059 6.969667 44 H 3.253466 3.987802 4.073386 10.906970 4.125905 45 H 2.493557 4.192336 2.731701 9.149831 3.735632 46 H 5.545449 6.777867 2.969541 9.597038 6.505864 47 H 6.584012 7.818547 3.478055 10.542524 7.646953 48 H 6.031400 6.808131 4.165797 11.286735 6.877484 11 12 13 14 15 11 C 0.000000 12 C 2.520927 0.000000 13 C 3.304524 1.554903 0.000000 14 C 4.747927 2.550041 1.563614 0.000000 15 C 5.799727 3.915480 2.550961 1.532845 0.000000 16 C 5.398734 2.952695 2.506751 1.501487 2.481853 17 C 7.141567 4.730337 4.785744 3.914226 4.695569 18 C 6.566835 4.325434 4.233901 3.664348 4.352322 19 C 10.168501 8.881868 8.869406 8.898376 9.239715 20 C 7.240525 5.290550 5.234900 4.919593 5.472078 21 C 8.214002 6.311294 6.468641 6.131823 6.771953 22 C 9.070704 7.388451 7.531508 7.326804 7.879928 23 C 9.062297 7.593083 7.570541 7.521985 7.913415 24 C 8.185255 6.767214 6.547915 6.575151 6.839208 25 C 7.231500 5.576428 5.297748 5.214840 5.531531 26 C 3.193769 2.500459 1.520109 2.535423 3.005736 27 C 3.505237 3.549029 2.527358 3.634939 3.696315 28 C 4.156228 4.682135 3.803579 4.789653 4.712187 29 C 4.521042 5.038520 4.344057 5.137995 5.153363 30 C 4.277838 4.361764 3.843307 4.427344 4.680951 31 C 3.628597 3.091631 2.556933 3.118301 3.634109 32 H 3.125428 4.440467 5.149306 6.560862 7.512594 33 H 1.080967 2.858888 3.495406 4.821405 5.815080 34 H 4.214626 2.624532 1.921537 2.517733 3.106442 35 H 4.912181 2.756874 2.171547 1.093879 2.160375 36 H 8.065581 5.685907 5.845199 4.953072 5.700585 37 H 8.463180 6.450221 6.753764 6.297615 7.059346 38 H 9.904598 8.242967 8.491369 8.262007 8.867583 39 H 8.432984 7.239717 6.898672 7.053169 7.174274 40 H 6.693549 5.108977 4.589952 4.584282 4.740855 41 H 3.752692 3.784701 2.716771 3.877875 3.845793 42 H 5.346364 6.082837 5.428262 6.192950 6.127160 43 H 4.971032 5.045143 4.692795 5.099400 5.394170 44 H 2.759292 1.091472 2.191807 2.837826 4.246080 45 H 3.315805 1.091660 2.183780 2.738491 4.175366 46 H 5.931456 4.199295 2.760620 2.162449 1.092020 47 H 6.775669 4.719217 3.508378 2.175930 1.093364 48 H 5.771031 4.235988 2.811644 2.171068 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433506 0.000000 18 C 2.227171 1.371364 0.000000 19 C 7.729204 6.613645 5.696810 0.000000 20 C 3.589502 2.535904 1.466908 4.230044 0.000000 21 C 4.716797 3.035204 2.501095 3.718728 1.401987 22 C 5.971319 4.412310 3.772086 2.452287 2.423566 23 C 6.315925 5.208418 4.266751 1.430081 2.799967 24 C 5.529586 4.940458 3.758787 2.454022 2.423164 25 C 4.145816 3.758266 2.480790 3.721027 1.401731 26 C 3.851036 6.218743 5.724661 10.231699 6.719514 27 C 4.874109 7.224887 6.535390 10.465365 7.335650 28 C 6.135508 8.525066 7.894858 11.801495 8.721205 29 C 6.577737 8.975185 8.533299 12.848332 9.512058 30 C 5.862250 8.192134 7.934991 12.667352 9.052066 31 C 4.509413 6.819316 6.573034 11.425787 7.716569 32 H 6.666159 7.782398 6.865129 8.551515 6.898544 33 H 5.689671 7.584986 7.137657 11.103659 7.960009 34 H 2.467096 4.186667 3.162249 7.043120 3.747485 35 H 2.120447 4.265982 4.329848 9.786926 5.693139 36 H 3.493614 1.080794 2.212817 6.609833 2.938577 37 H 4.823017 2.750230 2.726395 4.587041 2.160772 38 H 6.864227 5.083189 4.650560 2.668662 3.409650 39 H 6.173641 5.880604 4.631045 2.672171 3.408911 40 H 3.759060 4.020557 2.676371 4.598845 2.149721 41 H 4.895892 7.126838 6.261082 9.699865 6.873177 42 H 7.646543 10.047190 9.614077 13.865765 10.585736 43 H 6.503986 8.748055 8.633369 13.560286 9.826025 44 H 3.391480 5.112160 4.976233 9.814905 6.079567 45 H 2.538739 3.853104 3.471714 8.056966 4.408047 46 H 2.756652 4.808698 4.181886 8.534937 5.065029 47 H 2.706445 4.536299 4.425376 9.435269 5.600363 48 H 3.435117 5.728748 5.403596 10.204538 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385735 0.000000 23 C 2.411998 1.402113 0.000000 24 C 2.788967 2.426261 1.401216 0.000000 25 C 2.415496 2.790308 2.412753 1.386603 0.000000 26 C 7.977547 9.013632 8.973962 7.876764 6.673484 27 C 8.649210 9.548569 9.308917 8.101430 7.028051 28 C 10.035620 10.933928 10.670776 9.443723 8.396217 29 C 10.790120 11.789481 11.654211 10.481888 9.351382 30 C 10.267005 11.368671 11.396576 10.316674 9.094603 31 C 8.908906 10.036348 10.125003 9.094911 7.838888 32 H 7.637448 8.050543 7.774945 7.038887 6.571255 33 H 8.968956 9.908902 9.949342 9.046851 8.013011 34 H 5.061973 5.946159 5.793352 4.686136 3.506450 35 H 6.794929 8.062247 8.387254 7.527053 6.153263 36 H 2.940889 4.260740 5.276769 5.282576 4.283618 37 H 1.085930 2.137017 3.392379 3.874572 3.402972 38 H 2.151548 1.085308 2.155649 3.407181 3.875544 39 H 3.874261 3.407505 2.155065 1.085329 2.151503 40 H 3.395986 3.875036 3.398652 2.147608 1.084773 41 H 8.203272 8.986506 8.614910 7.356518 6.386459 42 H 11.869319 12.856554 12.692626 11.501060 10.393570 43 H 10.994463 12.148967 12.260647 11.226702 9.971304 44 H 7.022727 8.176103 8.499120 7.738143 6.511444 45 H 5.323507 6.427489 6.746579 6.049182 4.864015 46 H 6.429833 7.408257 7.271806 6.102283 4.875080 47 H 6.816422 7.963537 8.094811 7.108286 5.797556 48 H 7.826377 8.919523 8.902270 7.776671 6.499607 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409854 1.387975 0.000000 29 C 2.824714 2.430122 1.388411 0.000000 30 C 2.443730 2.789181 2.387845 1.391753 0.000000 31 C 1.396326 2.383403 2.729630 2.396936 1.386201 32 H 5.571703 5.487056 6.305953 7.115950 7.182054 33 H 2.989639 3.377440 3.751567 3.807612 3.456590 34 H 3.193750 3.607891 4.995354 5.875787 5.633223 35 H 2.757381 4.045331 5.007699 5.056938 4.096237 36 H 7.272891 8.300210 9.595736 10.015713 9.188083 37 H 8.272304 9.085168 10.457278 11.096512 10.448686 38 H 9.987781 10.565605 11.951311 12.777549 12.312533 39 H 8.109398 8.149078 9.437435 10.569101 10.545855 40 H 5.865311 6.108435 7.455520 8.458200 8.290178 41 H 2.145094 1.082993 2.151105 3.407643 3.872056 42 H 3.909117 3.405643 2.147487 1.084665 2.166721 43 H 3.411415 3.873659 3.386637 2.167073 1.085047 44 H 2.711026 3.937557 4.861546 4.910461 3.989909 45 H 3.451611 4.469072 5.685101 6.099246 5.399187 46 H 3.329057 3.690472 4.798722 5.504651 5.269163 47 H 4.014901 4.757338 5.694810 6.019723 5.451122 48 H 2.667924 3.212575 3.980580 4.301480 3.905588 31 32 33 34 35 31 C 0.000000 32 H 6.463059 0.000000 33 H 3.022738 4.157395 0.000000 34 H 4.431230 4.799602 4.800150 0.000000 35 H 2.815196 7.094666 4.787306 3.515966 0.000000 36 H 7.817498 8.578391 8.519870 5.223858 5.213531 37 H 9.068274 8.101479 9.158678 5.588244 6.807552 38 H 10.966346 8.792784 10.750830 6.966868 8.935928 39 H 9.401115 7.097298 9.311939 4.981849 8.066674 40 H 7.091382 6.245097 7.426048 2.739432 5.604267 41 H 3.370408 5.085779 3.914886 3.164265 4.529119 42 H 3.392299 7.889140 4.569782 6.930101 6.067588 43 H 2.136288 7.998558 4.032888 6.554361 4.565200 44 H 2.767102 5.160401 2.733258 3.624038 2.601993 45 H 4.082665 4.580827 3.813153 2.536978 3.036918 46 H 4.264387 7.234182 6.100446 2.668622 3.062564 47 H 4.444789 8.479090 6.765262 3.927063 2.525952 48 H 3.092352 7.761472 5.618242 3.761635 2.483227 36 37 38 39 40 36 H 0.000000 37 H 2.330315 0.000000 38 H 4.731003 2.467701 0.000000 39 H 6.296562 4.959806 4.299659 0.000000 40 H 4.747132 4.296768 4.960292 2.483237 0.000000 41 H 8.202054 8.751015 10.024532 7.302139 5.425179 42 H 11.084134 12.181083 13.848728 11.546879 9.481184 43 H 9.694781 11.091977 13.061539 11.508476 9.207823 44 H 6.001706 7.021286 8.977532 8.264297 6.083535 45 H 4.754583 5.406031 7.238924 6.639598 4.575477 46 H 5.824448 6.875365 8.441264 6.322048 3.976876 47 H 5.435313 7.019265 8.906808 7.513512 5.111758 48 H 6.733224 8.117084 9.917790 8.033270 5.644159 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528129 0.000000 44 H 4.423619 5.905264 4.471853 0.000000 45 H 4.544740 7.154060 6.047127 1.775762 0.000000 46 H 3.528793 6.471369 6.104469 4.763957 4.385160 47 H 4.924710 6.946302 6.032773 4.946424 4.832071 48 H 3.566242 5.209123 4.607183 4.432593 4.734126 46 47 48 46 H 0.000000 47 H 1.777619 0.000000 48 H 1.772247 1.774836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343075 0.0740512 0.0660926 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2724502703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2180881583 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000131 0.000067 -0.000095 Rot= 1.000000 -0.000003 0.000003 -0.000002 Ang= -0.00 deg. B after Tr= 0.000113 0.000056 -0.000086 Rot= 1.000000 -0.000003 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(RAPFD) = -1794.24254068 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 -0.000001236 -0.000003685 2 9 -0.000000442 0.000000595 -0.000001061 3 9 0.000000013 0.000001769 0.000001318 4 8 0.000002085 -0.000000925 -0.000001460 5 7 -0.000004004 0.000001438 0.000009686 6 7 -0.000004221 0.000002184 -0.000003337 7 7 0.000001863 0.000002445 0.000001902 8 7 -0.000001152 -0.000002861 -0.000000431 9 7 -0.000003061 0.000001020 -0.000004211 10 6 0.000002435 0.000002232 -0.000000734 11 6 0.000000719 -0.000003479 -0.000001280 12 6 0.000002839 -0.000000097 -0.000004647 13 6 0.000003661 0.000001721 0.000000589 14 6 -0.000000444 -0.000004231 -0.000000274 15 6 0.000000539 -0.000000346 -0.000000750 16 6 -0.000004120 0.000001013 0.000003988 17 6 -0.000001283 0.000000532 -0.000001964 18 6 0.000004006 0.000000175 -0.000003250 19 6 0.000003556 0.000000852 0.000008531 20 6 -0.000000586 0.000001004 0.000000575 21 6 0.000000397 -0.000001356 0.000001344 22 6 -0.000001626 0.000000261 0.000000096 23 6 -0.000000704 -0.000001314 -0.000001264 24 6 0.000000837 -0.000000325 0.000000220 25 6 0.000001132 -0.000000369 -0.000002432 26 6 0.000000304 -0.000000600 -0.000004960 27 6 -0.000000297 0.000002058 -0.000001570 28 6 0.000001666 -0.000001266 0.000004045 29 6 0.000002095 0.000000017 0.000000821 30 6 -0.000000850 0.000001024 -0.000001516 31 6 -0.000000229 -0.000002449 0.000002125 32 1 -0.000001938 0.000001411 0.000000747 33 1 0.000000137 0.000001825 0.000002970 34 1 0.000001776 -0.000001311 0.000004650 35 1 -0.000002455 0.000000074 -0.000000411 36 1 -0.000002525 -0.000001363 0.000000692 37 1 -0.000001169 -0.000001410 0.000000067 38 1 -0.000001086 -0.000000479 -0.000000625 39 1 0.000000713 0.000000738 -0.000000053 40 1 0.000000678 -0.000000073 0.000000129 41 1 -0.000000295 0.000001387 -0.000000220 42 1 0.000000633 0.000001269 -0.000001442 43 1 -0.000000293 0.000000479 -0.000000575 44 1 -0.000001539 -0.000000199 -0.000000936 45 1 -0.000001004 0.000000045 0.000000416 46 1 0.000001586 -0.000000458 -0.000000295 47 1 0.000000133 -0.000001265 -0.000000750 48 1 0.000001417 -0.000000155 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009686 RMS 0.000002120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007692 RMS 0.000001502 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 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 DE= 3.75D-10 DEPred=-2.30D-09 R=-1.63D-01 Trust test=-1.63D-01 RLast= 8.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00127 0.00241 0.00308 0.00328 0.00391 Eigenvalues --- 0.00658 0.00802 0.00916 0.01398 0.01602 Eigenvalues --- 0.01746 0.01787 0.01881 0.02013 0.02053 Eigenvalues --- 0.02104 0.02121 0.02160 0.02162 0.02181 Eigenvalues --- 0.02189 0.02197 0.02223 0.02252 0.02304 Eigenvalues --- 0.02315 0.02331 0.02378 0.02418 0.02522 Eigenvalues --- 0.02559 0.03413 0.03471 0.04486 0.04668 Eigenvalues --- 0.04879 0.05005 0.05272 0.05374 0.05518 Eigenvalues --- 0.05658 0.05707 0.05758 0.06471 0.06909 Eigenvalues --- 0.07751 0.08044 0.08566 0.09086 0.10963 Eigenvalues --- 0.12952 0.14293 0.14812 0.15022 0.15157 Eigenvalues --- 0.15594 0.15674 0.15869 0.15893 0.15976 Eigenvalues --- 0.15998 0.16013 0.16092 0.16530 0.17796 Eigenvalues --- 0.18759 0.19116 0.19446 0.20607 0.20795 Eigenvalues --- 0.21763 0.21950 0.22382 0.22472 0.22917 Eigenvalues --- 0.23386 0.23589 0.23901 0.24107 0.24941 Eigenvalues --- 0.25135 0.25357 0.25793 0.26797 0.27062 Eigenvalues --- 0.28248 0.29087 0.29718 0.30601 0.30852 Eigenvalues --- 0.32653 0.33474 0.35504 0.35903 0.36658 Eigenvalues --- 0.37822 0.38521 0.40564 0.41191 0.41886 Eigenvalues --- 0.42832 0.43945 0.44134 0.44752 0.46025 Eigenvalues --- 0.46244 0.46634 0.46776 0.47079 0.47543 Eigenvalues --- 0.47985 0.48419 0.48593 0.49318 0.49484 Eigenvalues --- 0.49936 0.50262 0.50794 0.51247 0.51579 Eigenvalues --- 0.52894 0.53925 0.54323 0.55052 0.58021 Eigenvalues --- 0.59684 0.60121 0.60855 0.62253 0.62867 Eigenvalues --- 0.63297 0.64594 0.65647 0.66968 0.69931 Eigenvalues --- 0.73424 0.77138 1.34756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.91105443D-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: -1.00434 2.00434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055559 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 3.28636 -0.00000 -0.00005 0.00004 -0.00001 3.28634 R2 3.24382 0.00000 0.00000 -0.00001 -0.00001 3.24381 R3 2.56616 0.00000 0.00002 -0.00003 -0.00001 2.56615 R4 2.53480 -0.00000 -0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00002 0.00002 2.64699 R6 1.84223 0.00000 0.00005 -0.00005 -0.00000 1.84222 R7 2.54866 -0.00000 0.00001 -0.00003 -0.00002 2.54864 R8 2.54755 0.00000 0.00002 -0.00002 0.00000 2.54755 R9 2.71774 0.00000 -0.00001 0.00002 0.00001 2.71775 R10 2.49634 0.00000 0.00003 -0.00005 -0.00002 2.49633 R11 2.56604 -0.00000 -0.00004 0.00006 0.00002 2.56606 R12 2.49023 0.00000 -0.00000 0.00003 0.00003 2.49025 R13 2.46123 0.00000 0.00000 0.00001 0.00001 2.46124 R14 2.59959 -0.00000 -0.00002 0.00002 0.00000 2.59959 R15 2.19699 -0.00000 -0.00002 0.00002 0.00000 2.19699 R16 2.04303 -0.00000 -0.00002 0.00002 0.00000 2.04303 R17 2.04273 -0.00000 -0.00004 0.00004 0.00001 2.04274 R18 2.93834 0.00000 0.00008 -0.00013 -0.00005 2.93829 R19 2.06258 0.00000 -0.00000 0.00001 0.00000 2.06258 R20 2.06294 0.00000 0.00001 -0.00001 -0.00000 2.06294 R21 2.95480 0.00001 0.00004 0.00002 0.00006 2.95486 R22 2.87259 0.00000 0.00006 -0.00004 0.00002 2.87261 R23 2.89666 0.00000 -0.00000 0.00002 0.00002 2.89668 R24 2.83740 0.00000 0.00001 -0.00000 0.00001 2.83741 R25 2.06713 0.00000 0.00000 0.00002 0.00003 2.06716 R26 2.06362 0.00000 0.00001 -0.00001 -0.00000 2.06362 R27 2.06616 0.00000 -0.00001 0.00002 0.00001 2.06617 R28 2.06578 0.00000 -0.00002 0.00004 0.00002 2.06580 R29 2.59150 0.00000 0.00004 -0.00005 -0.00001 2.59149 R30 2.04240 0.00000 0.00001 -0.00001 -0.00000 2.04240 R31 2.77205 0.00000 0.00002 -0.00002 0.00001 2.77206 R32 2.70246 0.00000 0.00006 -0.00007 -0.00000 2.70246 R33 2.64937 0.00000 0.00001 -0.00002 -0.00001 2.64936 R34 2.64889 0.00000 0.00003 -0.00002 0.00001 2.64890 R35 2.61866 -0.00000 -0.00001 0.00000 -0.00001 2.61865 R36 2.05211 0.00000 -0.00001 0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00002 -0.00002 -0.00000 2.64961 R38 2.05094 -0.00000 -0.00002 0.00002 0.00000 2.05094 R39 2.64791 0.00000 0.00003 -0.00003 -0.00001 2.64791 R40 2.62030 0.00000 0.00002 -0.00002 -0.00000 2.62030 R41 2.05097 0.00000 -0.00001 0.00001 0.00001 2.05098 R42 2.04992 -0.00000 -0.00000 -0.00001 -0.00001 2.04991 R43 2.63510 -0.00000 -0.00002 0.00003 0.00002 2.63512 R44 2.63867 0.00000 0.00001 -0.00001 0.00000 2.63868 R45 2.62289 -0.00000 -0.00003 0.00004 0.00000 2.62290 R46 2.04656 -0.00000 -0.00003 0.00005 0.00001 2.04657 R47 2.62372 0.00000 -0.00001 0.00001 0.00000 2.62372 R48 2.63003 0.00000 0.00001 -0.00003 -0.00001 2.63002 R49 2.04972 0.00000 -0.00000 0.00001 0.00001 2.04973 R50 2.61954 0.00000 0.00001 -0.00000 0.00001 2.61955 R51 2.05044 0.00000 -0.00001 0.00002 0.00001 2.05045 A1 1.56260 -0.00000 -0.00002 0.00002 0.00000 1.56260 A2 1.86042 0.00000 0.00003 -0.00001 0.00002 1.86044 A3 1.91553 -0.00000 -0.00005 0.00006 0.00001 1.91554 A4 2.10058 0.00000 0.00000 0.00002 0.00002 2.10060 A5 2.26118 0.00000 0.00002 -0.00007 -0.00005 2.26112 A6 1.78254 0.00000 0.00003 -0.00001 0.00003 1.78257 A7 1.78328 -0.00000 0.00000 0.00001 0.00001 1.78329 A8 1.96358 0.00000 -0.00002 0.00004 0.00002 1.96360 A9 2.01515 -0.00000 -0.00001 -0.00001 -0.00002 2.01513 A10 2.11981 0.00000 -0.00001 0.00004 0.00003 2.11984 A11 2.14819 0.00000 0.00002 -0.00003 -0.00000 2.14819 A12 1.92816 0.00000 0.00003 -0.00005 -0.00002 1.92814 A13 2.14362 -0.00000 -0.00003 0.00007 0.00004 2.14366 A14 2.21139 -0.00000 -0.00000 -0.00002 -0.00002 2.21137 A15 1.94109 0.00001 0.00005 -0.00002 0.00003 1.94112 A16 1.91278 -0.00000 0.00001 -0.00000 0.00000 1.91278 A17 1.85838 -0.00000 -0.00001 0.00000 -0.00001 1.85838 A18 1.93057 -0.00000 -0.00002 -0.00001 -0.00003 1.93054 A19 1.91934 -0.00000 -0.00001 0.00003 0.00002 1.91936 A20 1.89995 0.00000 -0.00002 -0.00001 -0.00002 1.89993 A21 1.92147 -0.00000 -0.00001 0.00002 0.00001 1.92148 A22 1.92890 0.00000 0.00003 -0.00007 -0.00003 1.92887 A23 1.86860 0.00000 0.00005 -0.00003 0.00002 1.86862 A24 1.91484 0.00000 0.00000 -0.00002 -0.00001 1.91482 A25 1.89901 -0.00000 -0.00005 0.00005 0.00001 1.89902 A26 1.93038 -0.00000 -0.00003 0.00004 0.00001 1.93039 A27 1.93621 -0.00000 -0.00000 0.00002 0.00001 1.93622 A28 1.91499 0.00000 0.00006 -0.00004 0.00003 1.91502 A29 1.89021 -0.00000 0.00001 -0.00001 0.00000 1.89021 A30 1.91551 -0.00000 -0.00002 0.00002 -0.00000 1.91551 A31 1.91165 0.00000 -0.00001 0.00001 0.00000 1.91165 A32 1.89463 -0.00000 -0.00004 0.00000 -0.00004 1.89459 A33 1.91638 0.00000 0.00002 -0.00003 -0.00001 1.91637 A34 1.93361 0.00000 0.00001 -0.00002 -0.00001 1.93360 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92709 A36 1.89999 -0.00000 -0.00002 0.00003 0.00001 1.90000 A37 1.89182 -0.00000 -0.00002 0.00003 0.00001 1.89183 A38 1.89416 0.00000 0.00001 -0.00001 -0.00001 1.89416 A39 1.98108 0.00000 0.00004 -0.00006 -0.00001 1.98107 A40 2.14706 -0.00000 -0.00002 0.00002 0.00000 2.14706 A41 2.15504 -0.00000 -0.00003 0.00004 0.00001 2.15506 A42 1.92694 0.00000 0.00001 0.00001 0.00002 1.92695 A43 2.11201 -0.00000 -0.00002 -0.00004 -0.00006 2.11196 A44 2.24381 0.00000 0.00001 0.00003 0.00004 2.24386 A45 1.99047 -0.00000 -0.00001 -0.00001 -0.00002 1.99045 A46 2.08318 0.00000 0.00001 0.00001 0.00002 2.08320 A47 2.20945 0.00000 0.00000 -0.00000 0.00000 2.20945 A48 2.11743 0.00000 -0.00000 -0.00001 -0.00001 2.11742 A49 2.08919 0.00000 0.00000 0.00004 0.00004 2.08923 A50 2.07656 -0.00000 -0.00000 -0.00002 -0.00003 2.07654 A51 2.10784 0.00000 0.00001 0.00000 0.00001 2.10785 A52 2.09503 0.00000 -0.00000 0.00003 0.00002 2.09505 A53 2.08008 -0.00000 -0.00001 -0.00003 -0.00004 2.08004 A54 2.09101 0.00000 0.00001 0.00001 0.00001 2.09102 A55 2.10481 -0.00000 -0.00001 -0.00000 -0.00001 2.10480 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09368 -0.00000 0.00002 -0.00001 0.00001 2.09369 A58 2.09723 0.00000 -0.00001 0.00002 0.00001 2.09724 A59 2.09227 -0.00000 -0.00001 -0.00001 -0.00002 2.09225 A60 2.09213 0.00000 -0.00000 0.00001 0.00000 2.09213 A61 2.08764 0.00000 0.00001 -0.00001 -0.00000 2.08764 A62 2.10341 -0.00000 -0.00001 0.00001 -0.00000 2.10341 A63 2.10648 -0.00000 -0.00000 0.00002 0.00002 2.10650 A64 2.07896 0.00000 0.00001 0.00000 0.00002 2.07897 A65 2.09773 -0.00000 -0.00001 -0.00002 -0.00003 2.09769 A66 2.09785 0.00000 -0.00001 0.00001 0.00000 2.09785 A67 2.13706 -0.00000 0.00001 -0.00001 0.00000 2.13706 A68 2.04738 -0.00000 -0.00001 0.00001 -0.00000 2.04737 A69 2.09470 0.00000 0.00001 0.00000 0.00001 2.09471 A70 2.08446 -0.00000 -0.00000 -0.00001 -0.00001 2.08445 A71 2.10392 -0.00000 -0.00001 0.00001 -0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 0.00001 0.00001 2.07438 A73 2.07677 -0.00000 -0.00001 0.00001 0.00000 2.07677 A74 2.13204 0.00000 0.00001 -0.00003 -0.00001 2.13203 A75 2.06618 -0.00000 -0.00000 0.00001 0.00000 2.06619 A76 2.09499 0.00000 0.00001 -0.00001 0.00000 2.09500 A77 2.12201 -0.00000 -0.00001 -0.00000 -0.00001 2.12200 A78 2.08173 -0.00000 -0.00002 0.00003 0.00001 2.08174 A79 2.12206 0.00000 0.00003 -0.00004 -0.00001 2.12205 A80 2.07939 0.00000 -0.00001 0.00001 -0.00000 2.07939 A81 2.08527 0.00000 0.00002 -0.00001 0.00002 2.08529 A82 2.05353 -0.00000 -0.00003 0.00003 -0.00000 2.05352 A83 2.14434 -0.00000 0.00001 -0.00002 -0.00001 2.14432 A84 3.14469 0.00000 -0.00003 0.00013 0.00010 3.14479 A85 3.14231 -0.00000 0.00002 -0.00001 0.00001 3.14232 D1 -0.00079 0.00000 0.00003 -0.00004 -0.00001 -0.00080 D2 -3.14066 -0.00000 -0.00008 0.00003 -0.00004 -3.14070 D3 0.00840 -0.00000 -0.00005 0.00004 -0.00001 0.00839 D4 -3.10461 -0.00000 -0.00002 -0.00007 -0.00008 -3.10469 D5 1.18938 -0.00000 -0.00010 -0.00012 -0.00022 1.18916 D6 -0.92870 -0.00000 -0.00012 -0.00007 -0.00019 -0.92889 D7 -3.03223 -0.00000 -0.00013 -0.00006 -0.00019 -3.03242 D8 0.01231 -0.00000 0.00002 0.00003 0.00005 0.01236 D9 3.04817 -0.00000 -0.00030 0.00009 -0.00021 3.04796 D10 -0.01513 -0.00000 -0.00002 -0.00008 -0.00010 -0.01523 D11 3.12935 0.00000 0.00012 -0.00001 0.00011 3.12945 D12 -3.03833 0.00000 0.00034 -0.00016 0.00018 -3.03815 D13 0.10614 0.00000 0.00048 -0.00008 0.00039 0.10653 D14 -1.58735 0.00000 0.00019 0.00007 0.00026 -1.58709 D15 2.55573 0.00000 0.00018 0.00010 0.00027 2.55600 D16 0.50344 0.00000 0.00020 0.00010 0.00030 0.50374 D17 1.42506 0.00000 -0.00021 0.00016 -0.00005 1.42501 D18 -0.71505 -0.00000 -0.00022 0.00018 -0.00004 -0.71508 D19 -2.76733 0.00000 -0.00020 0.00019 -0.00001 -2.76734 D20 -0.00605 0.00000 -0.00001 0.00003 0.00002 -0.00603 D21 3.12780 -0.00000 -0.00004 0.00001 -0.00003 3.12776 D22 -0.00259 -0.00000 -0.00000 -0.00007 -0.00007 -0.00266 D23 -3.13630 0.00000 0.00003 -0.00005 -0.00002 -3.13632 D24 0.01044 0.00000 0.00001 0.00009 0.00010 0.01054 D25 -3.13417 -0.00000 -0.00013 0.00001 -0.00012 -3.13429 D26 -0.00713 -0.00000 -0.00000 0.00002 0.00002 -0.00711 D27 3.13272 0.00000 0.00011 -0.00005 0.00006 3.13278 D28 0.01400 0.00000 -0.00004 0.00001 -0.00003 0.01397 D29 -3.14047 -0.00000 -0.00004 0.00008 0.00004 -3.14042 D30 0.88147 -0.00000 -0.00019 -0.00028 -0.00047 0.88100 D31 3.00793 -0.00000 -0.00015 -0.00036 -0.00051 3.00742 D32 -1.16126 -0.00000 -0.00022 -0.00029 -0.00051 -1.16177 D33 3.01129 0.00000 -0.00016 -0.00031 -0.00047 3.01083 D34 -1.14543 0.00000 -0.00012 -0.00039 -0.00051 -1.14594 D35 0.96856 -0.00000 -0.00019 -0.00032 -0.00050 0.96805 D36 -1.17272 -0.00000 -0.00020 -0.00030 -0.00050 -1.17322 D37 0.95374 0.00000 -0.00016 -0.00038 -0.00054 0.95320 D38 3.06773 -0.00000 -0.00023 -0.00031 -0.00054 3.06719 D39 -1.02052 -0.00000 -0.00004 -0.00011 -0.00015 -1.02067 D40 1.09889 -0.00000 -0.00002 -0.00011 -0.00013 1.09876 D41 -3.11899 -0.00000 -0.00003 -0.00013 -0.00016 -3.11915 D42 3.14066 -0.00000 -0.00005 -0.00009 -0.00014 3.14052 D43 -1.02311 -0.00000 -0.00004 -0.00008 -0.00012 -1.02323 D44 1.04219 -0.00000 -0.00004 -0.00011 -0.00015 1.04204 D45 1.04568 0.00000 0.00003 -0.00017 -0.00014 1.04554 D46 -3.11809 0.00000 0.00004 -0.00016 -0.00012 -3.11821 D47 -1.05279 0.00000 0.00004 -0.00019 -0.00015 -1.05294 D48 -0.04903 -0.00000 -0.00000 -0.00013 -0.00014 -0.04917 D49 3.13924 -0.00000 0.00008 -0.00020 -0.00012 3.13912 D50 2.02713 -0.00000 -0.00001 -0.00009 -0.00011 2.02702 D51 -1.06778 -0.00000 0.00007 -0.00016 -0.00009 -1.06788 D52 -2.15162 -0.00000 -0.00006 -0.00006 -0.00012 -2.15173 D53 1.03665 -0.00000 0.00002 -0.00012 -0.00010 1.03655 D54 0.99806 0.00000 0.00013 -0.00012 0.00000 0.99806 D55 3.09730 0.00000 0.00012 -0.00012 0.00001 3.09731 D56 -1.08693 0.00000 0.00014 -0.00014 -0.00001 -1.08693 D57 -1.12105 -0.00000 0.00006 -0.00010 -0.00003 -1.12109 D58 0.97819 -0.00000 0.00006 -0.00009 -0.00003 0.97816 D59 3.07715 -0.00000 0.00007 -0.00012 -0.00004 3.07710 D60 3.08373 0.00000 0.00013 -0.00012 0.00001 3.08375 D61 -1.10021 0.00000 0.00012 -0.00011 0.00002 -1.10019 D62 0.99875 0.00000 0.00014 -0.00013 0.00000 0.99875 D63 2.33906 0.00000 0.00022 -0.00009 0.00013 2.33919 D64 -0.80064 -0.00000 0.00010 -0.00001 0.00009 -0.80055 D65 -1.81233 0.00000 0.00024 -0.00008 0.00016 -1.81217 D66 1.33116 -0.00000 0.00012 -0.00000 0.00012 1.33128 D67 0.27650 -0.00000 0.00019 -0.00006 0.00013 0.27663 D68 -2.86320 -0.00000 0.00008 0.00002 0.00010 -2.86310 D69 -0.01429 0.00000 0.00006 -0.00004 0.00003 -0.01426 D70 3.14128 0.00000 0.00006 -0.00012 -0.00006 3.14122 D71 3.09598 -0.00000 0.00002 0.00008 0.00011 3.09608 D72 -0.03164 0.00000 0.00002 0.00000 0.00002 -0.03162 D73 2.84846 0.00000 0.00052 -0.00003 0.00049 2.84894 D74 -0.29258 0.00000 0.00049 -0.00001 0.00048 -0.29210 D75 -0.30778 0.00000 0.00052 0.00005 0.00058 -0.30720 D76 2.83437 0.00000 0.00049 0.00008 0.00057 2.83493 D77 3.12861 0.00000 0.00003 0.00001 0.00004 3.12865 D78 -0.03690 0.00000 0.00008 0.00001 0.00009 -0.03681 D79 -0.01354 0.00000 0.00006 -0.00001 0.00005 -0.01349 D80 3.10414 0.00000 0.00011 -0.00002 0.00010 3.10424 D81 -3.13199 -0.00000 -0.00006 0.00003 -0.00003 -3.13202 D82 0.00314 0.00000 0.00001 -0.00009 -0.00008 0.00306 D83 0.01015 -0.00000 -0.00009 0.00005 -0.00004 0.01011 D84 -3.13791 -0.00000 -0.00002 -0.00007 -0.00009 -3.13800 D85 0.00700 0.00000 0.00000 -0.00003 -0.00002 0.00697 D86 3.13735 -0.00000 0.00000 0.00001 0.00001 3.13736 D87 -3.11089 -0.00000 -0.00004 -0.00003 -0.00007 -3.11095 D88 0.01947 -0.00000 -0.00004 0.00001 -0.00003 0.01944 D89 3.14121 -0.00000 -0.00011 0.00015 0.00004 3.14125 D90 0.00307 -0.00000 -0.00005 0.00003 -0.00001 0.00305 D91 0.01075 -0.00000 -0.00011 0.00011 0.00000 0.01075 D92 -3.12740 -0.00000 -0.00005 -0.00000 -0.00005 -3.12745 D93 3.13864 0.00000 0.00008 -0.00011 -0.00003 3.13861 D94 -0.00084 0.00000 0.00005 -0.00005 -0.00000 -0.00085 D95 -0.00640 0.00000 0.00002 0.00000 0.00002 -0.00638 D96 3.13730 -0.00000 -0.00002 0.00006 0.00005 3.13734 D97 -0.00028 0.00000 0.00005 -0.00004 0.00000 -0.00028 D98 -3.13534 -0.00000 -0.00002 0.00007 0.00005 -3.13529 D99 3.13918 0.00000 0.00009 -0.00011 -0.00002 3.13916 D100 0.00412 0.00000 0.00001 0.00001 0.00003 0.00415 D101 -3.09801 0.00000 0.00012 -0.00015 -0.00003 -3.09804 D102 0.02880 0.00000 0.00008 -0.00008 0.00000 0.02880 D103 -0.00075 0.00000 0.00005 -0.00009 -0.00004 -0.00079 D104 3.12607 -0.00000 0.00000 -0.00002 -0.00001 3.12605 D105 -0.03497 -0.00000 -0.00008 0.00010 0.00002 -0.03495 D106 3.09511 -0.00000 -0.00010 0.00012 0.00003 3.09514 D107 -3.13115 0.00000 -0.00000 0.00003 0.00003 -3.13113 D108 -0.00108 -0.00000 -0.00002 0.00006 0.00004 -0.00104 D109 3.14144 -0.00000 -0.00007 0.00011 0.00004 3.14147 D110 0.00224 -0.00000 -0.00004 0.00005 0.00001 0.00226 D111 0.01479 -0.00000 -0.00003 0.00004 0.00001 0.01480 D112 -3.12440 0.00000 0.00000 -0.00002 -0.00001 -3.12442 D113 -3.14105 0.00000 0.00003 -0.00004 -0.00001 -3.14105 D114 -0.00149 0.00000 0.00006 -0.00007 -0.00001 -0.00150 D115 -0.00186 -0.00000 -0.00000 0.00002 0.00002 -0.00184 D116 3.13770 0.00000 0.00002 -0.00002 0.00001 3.13771 D117 0.00003 0.00000 0.00003 -0.00005 -0.00002 0.00001 D118 3.14155 -0.00000 -0.00001 0.00000 -0.00001 3.14154 D119 -3.13950 0.00000 0.00000 -0.00001 -0.00001 -3.13951 D120 0.00202 -0.00000 -0.00004 0.00004 -0.00000 0.00202 D121 3.13172 -0.00000 -0.00004 0.00004 -0.00000 3.13172 D122 0.00145 -0.00000 -0.00002 0.00001 -0.00001 0.00144 D123 -0.00980 -0.00000 0.00000 -0.00001 -0.00001 -0.00981 D124 -3.14008 0.00000 0.00002 -0.00004 -0.00002 -3.14010 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002704 0.000006 NO RMS Displacement 0.000556 0.000004 NO Predicted change in Energy=-4.523464D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998066 7.959853 6.679612 2 9 0 -2.065020 10.775383 2.822800 3 9 0 2.419932 9.554838 0.018207 4 8 0 1.044738 8.400416 4.454255 5 7 0 1.092572 11.115024 5.123530 6 7 0 2.056233 10.808599 6.015946 7 7 0 2.800788 12.353367 4.535941 8 7 0 -0.522665 7.364193 6.467319 9 7 0 3.819588 4.317246 11.938865 10 6 0 3.054272 11.579429 5.622526 11 6 0 1.557676 12.026300 4.245668 12 6 0 -0.153974 10.397765 5.124915 13 6 0 -0.095405 9.165812 4.178078 14 6 0 -1.388926 8.304753 4.352348 15 6 0 -1.361154 7.081462 3.429072 16 6 0 -1.512576 7.859495 5.780963 17 6 0 -2.201444 7.289022 8.044137 18 6 0 -0.883868 7.042015 7.755002 19 6 0 3.025078 4.784899 11.230564 20 6 0 0.118601 6.472732 8.662088 21 6 0 -0.083100 6.450074 10.049297 22 6 0 0.864754 5.895682 10.894562 23 6 0 2.044499 5.357470 10.361223 24 6 0 2.261315 5.385861 8.977177 25 6 0 1.304886 5.939299 8.139552 26 6 0 0.032336 9.655169 2.744558 27 6 0 1.175254 9.360445 2.002031 28 6 0 1.310854 9.852665 0.711368 29 6 0 0.337922 10.644657 0.116525 30 6 0 -0.807410 10.946398 0.847362 31 6 0 -0.939812 10.451035 2.135247 32 1 0 4.000546 11.587967 6.145332 33 1 0 0.961217 12.413048 3.431324 34 1 0 0.909594 8.007811 5.336273 35 1 0 -2.252852 8.929025 4.106343 36 1 0 -2.738790 7.090500 8.960630 37 1 0 -0.979908 6.889809 10.475450 38 1 0 0.707473 5.883164 11.968343 39 1 0 3.177814 4.971606 8.569296 40 1 0 1.464786 5.958709 7.066811 41 1 0 1.957828 8.757932 2.446378 42 1 0 0.481148 11.013932 -0.893243 43 1 0 -1.600285 11.560675 0.433415 44 1 0 -0.963016 11.069330 4.832059 45 1 0 -0.321712 10.070429 6.152745 46 1 0 -0.468517 6.485734 3.631092 47 1 0 -2.245326 6.457459 3.585020 48 1 0 -1.337235 7.394521 2.381958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865468 0.000000 3 F 8.733441 5.428652 0.000000 4 O 4.635793 4.239423 4.785642 0.000000 5 N 5.395351 3.921619 5.500944 2.796303 0.000000 6 N 5.839669 5.213636 6.138165 3.043246 1.348683 7 N 7.584524 5.394532 5.327921 4.326223 2.190150 8 N 2.554895 5.224710 7.419491 2.753713 4.299243 9 N 9.349263 12.626907 13.095552 8.966128 10.004758 10 C 7.130888 5.890000 5.992474 3.938173 2.076761 11 C 6.573801 4.088187 4.972226 3.667921 1.348105 12 C 4.055781 3.015696 5.780483 2.424067 1.438172 13 C 4.017145 2.882166 4.876760 1.400725 2.470748 14 C 2.850341 2.983393 5.903803 2.437675 3.827555 15 C 3.743937 3.808943 5.661113 2.928986 5.016132 16 C 1.739057 4.190265 7.179705 2.931315 4.221076 17 C 1.716551 6.279783 9.534494 4.965899 5.832562 18 C 2.543368 6.297600 8.779942 4.057057 5.236446 19 C 8.189612 11.510233 12.199814 7.931712 9.005605 20 C 3.981877 7.574845 9.461087 4.720122 5.917845 21 C 4.704385 8.652085 10.794790 6.031613 6.885285 22 C 6.078485 9.876659 11.580289 6.912571 7.784488 23 C 6.764179 10.152327 11.168564 6.719473 7.841494 24 C 6.290098 9.254214 9.882746 5.569958 7.002848 25 C 4.972872 7.937999 8.959447 4.439165 5.994130 26 C 5.248055 2.379055 3.625420 2.349985 2.985764 27 C 6.423241 3.629750 2.350014 2.636683 3.581779 28 C 7.600623 4.087307 1.341353 4.023562 4.594385 29 C 7.836524 3.621484 2.352050 4.934786 5.085355 30 C 6.908949 2.348018 3.611049 4.787709 4.682305 31 C 5.576168 1.357948 4.070984 3.677129 3.674411 32 H 7.901217 6.963519 6.646324 4.664442 3.118344 33 H 6.786622 3.494332 4.684718 4.141809 2.136746 34 H 4.132392 4.777586 5.740752 0.974863 3.119858 35 H 2.848921 2.256502 6.240145 3.357764 4.123727 36 H 2.454799 7.190638 10.613779 6.028132 6.752738 37 H 4.430162 8.650907 11.314381 6.529618 7.126757 38 H 6.783386 10.735989 12.618219 7.931697 8.623928 39 H 7.116320 9.705325 9.731470 5.765441 7.345959 40 H 4.906276 7.326084 7.970399 3.600531 5.522905 41 H 6.566436 4.516095 2.597039 2.234529 3.670381 42 H 8.875836 4.510971 2.592023 5.978615 6.048605 43 H 7.344023 2.557698 4.511976 5.757650 5.426533 44 H 4.150148 2.310398 6.075458 3.361088 2.076652 45 H 3.448911 3.824213 6.739065 2.746088 2.037317 46 H 4.226715 4.647929 5.551169 2.575567 5.108296 47 H 3.521407 4.388389 6.639318 3.918568 5.933084 48 H 4.641960 3.486293 4.936658 3.313614 5.221333 6 7 8 9 10 6 N 0.000000 7 N 2.265190 0.000000 8 N 4.326475 6.298208 0.000000 9 N 8.962592 10.973626 7.620817 0.000000 10 C 1.321000 1.357903 5.592528 9.655110 0.000000 11 C 2.205728 1.317785 5.567656 11.123445 2.082121 12 C 2.418209 3.591920 3.337745 9.959509 3.454966 13 C 3.272010 4.321633 2.944318 9.953169 4.222848 14 C 4.572299 5.829124 2.471470 10.029161 5.663821 15 C 5.679965 6.807342 3.164482 10.339127 6.673750 16 C 4.635605 6.352171 1.302434 8.882526 5.892293 17 C 5.884624 7.935828 2.304410 7.762293 7.203773 18 C 5.084847 7.221462 1.375643 6.859415 6.375307 19 C 8.025949 10.106928 6.475163 1.162599 8.810027 20 C 5.436564 7.668186 2.454167 5.392652 6.628383 21 C 6.312006 8.576875 3.722822 4.832224 7.466572 22 C 7.025473 9.267254 4.866409 3.508998 8.055640 23 C 6.971111 9.135014 5.077377 2.592674 7.885917 24 C 6.181994 8.280203 4.238364 3.513082 7.088213 25 C 5.365101 7.507597 2.857731 4.836275 6.419256 26 C 4.016035 4.260711 4.406307 11.285919 4.595386 27 C 4.357154 4.245073 5.177524 11.452818 4.643553 28 C 5.441319 4.806327 6.533396 12.766805 5.490054 29 C 6.146758 5.340097 7.199628 13.853731 6.210346 30 C 5.910473 5.348296 6.670622 13.725021 6.173776 31 C 4.915685 4.834696 5.335677 12.505446 5.420986 32 H 2.098693 2.148348 6.197046 9.298449 1.081126 33 H 3.233201 2.146570 6.075369 12.086793 3.142796 34 H 3.101798 4.806351 1.935167 8.104477 4.175889 35 H 5.074209 6.119637 3.319105 10.931214 6.122828 36 H 6.744455 8.829642 3.347046 7.718364 8.053136 37 H 6.668002 8.911897 4.061924 5.638690 7.862444 38 H 7.842837 10.074031 5.828203 3.483996 8.844450 39 H 6.469005 8.420243 4.882245 3.491999 7.236162 40 H 4.997556 7.005845 2.506938 5.654768 6.017053 41 H 4.117856 4.243113 4.925781 10.643925 4.387591 42 H 7.089425 6.053995 8.276842 14.854420 7.028229 43 H 6.715682 6.068651 7.428305 14.636176 6.970805 44 H 3.253526 3.987814 4.073822 10.907365 4.125972 45 H 2.493638 4.192359 2.731859 9.150337 3.735704 46 H 5.545183 6.777627 2.969647 9.597357 6.505504 47 H 6.583709 7.818520 3.478128 10.542789 7.646682 48 H 6.031370 6.808306 4.165888 11.287024 6.877505 11 12 13 14 15 11 C 0.000000 12 C 2.520902 0.000000 13 C 3.304487 1.554876 0.000000 14 C 4.748027 2.550033 1.563647 0.000000 15 C 5.799813 3.915487 2.551009 1.532857 0.000000 16 C 5.398689 2.952798 2.506806 1.501494 2.481865 17 C 7.141509 4.730568 4.785828 3.914230 4.695529 18 C 6.566556 4.325640 4.233978 3.664375 4.352359 19 C 10.167592 8.881981 8.869462 8.898463 9.239940 20 C 7.240015 5.290725 5.234961 4.919633 5.472173 21 C 8.213925 6.311801 6.468895 6.131904 6.771961 22 C 9.070414 7.388869 7.531720 7.326886 7.879992 23 C 9.061474 7.593207 7.570597 7.522065 7.913617 24 C 8.183992 6.767033 6.547787 6.575199 6.839504 25 C 7.230340 5.576220 5.297591 5.214874 5.531810 26 C 3.194097 2.500452 1.520121 2.535468 3.005718 27 C 3.505273 3.548984 2.527378 3.635038 3.696428 28 C 4.156548 4.682120 3.803605 4.789737 4.712230 29 C 4.521788 5.038540 4.344073 5.138031 5.153270 30 C 4.278820 4.361816 3.843320 4.427345 4.680769 31 C 3.629433 3.091681 2.556947 3.118296 3.633943 32 H 3.125456 4.440481 5.149149 6.560541 7.512289 33 H 1.080970 2.858893 3.495517 4.821779 5.815430 34 H 4.213987 2.624449 1.921563 2.517832 3.106740 35 H 4.912500 2.756806 2.171588 1.093893 2.160396 36 H 8.065520 5.686122 5.845272 4.953060 5.700534 37 H 8.463631 6.451058 6.754215 6.297756 7.059286 38 H 9.904578 8.243556 8.491679 8.262103 8.867597 39 H 8.431329 7.239321 6.898414 7.053200 7.174651 40 H 6.692021 5.108480 4.589606 4.584311 4.741271 41 H 3.752306 3.784616 2.716784 3.877997 3.846022 42 H 5.347169 6.082867 5.428283 6.192985 6.127055 43 H 4.972203 5.045230 4.692817 5.099386 5.393931 44 H 2.759264 1.091473 2.191762 2.838029 4.246172 45 H 3.315792 1.091659 2.183771 2.738245 4.175255 46 H 5.931360 4.199337 2.760656 2.162451 1.092018 47 H 6.775786 4.719220 3.508426 2.175938 1.093371 48 H 5.771248 4.235964 2.811701 2.171090 1.093173 16 17 18 19 20 16 C 0.000000 17 C 2.433503 0.000000 18 C 2.227191 1.371356 0.000000 19 C 7.729269 6.613659 5.696838 0.000000 20 C 3.589531 2.535902 1.466912 4.230066 0.000000 21 C 4.716837 3.035109 2.501083 3.718732 1.401980 22 C 5.971362 4.412244 3.772081 2.452291 2.423566 23 C 6.315988 5.208437 4.266780 1.430079 2.799992 24 C 5.529640 4.940527 3.758822 2.454025 2.423179 25 C 4.145864 3.758352 2.480828 3.721028 1.401737 26 C 3.851097 6.218839 5.724732 10.231731 6.719561 27 C 4.874178 7.224952 6.535426 10.465338 7.335650 28 C 6.135575 8.525140 7.894894 11.801453 8.721202 29 C 6.577791 8.975283 8.533355 12.848324 9.512082 30 C 5.862308 8.192271 7.935083 12.667396 9.052134 31 C 4.509477 6.819459 6.573142 11.425858 7.716656 32 H 6.665493 7.781457 6.863980 8.549436 6.897042 33 H 5.689930 7.585257 7.137684 11.102987 7.959790 34 H 2.467115 4.186614 3.162202 7.043088 3.747423 35 H 2.120437 4.265967 4.329854 9.786973 5.693151 36 H 3.493599 1.080792 2.212831 6.609884 2.938613 37 H 4.823094 2.750055 2.726394 4.587020 2.160777 38 H 6.864268 5.083073 4.650542 2.668669 3.409646 39 H 6.173691 5.880699 4.631083 2.672178 3.408926 40 H 3.759133 4.020714 2.676441 4.598823 2.149731 41 H 4.895953 7.126861 6.261078 9.699790 6.873132 42 H 7.646596 10.047289 9.614132 13.865754 10.585759 43 H 6.504051 8.748228 8.633491 13.560366 9.826127 44 H 3.391972 5.112913 4.976859 9.815285 6.080109 45 H 2.538623 3.853178 3.471965 8.057424 4.408412 46 H 2.756669 4.808666 4.181937 8.535222 5.065155 47 H 2.706435 4.536203 4.425384 9.435515 5.600446 48 H 3.435139 5.728722 5.403648 10.204789 6.512233 21 22 23 24 25 21 C 0.000000 22 C 1.385731 0.000000 23 C 2.412003 1.402112 0.000000 24 C 2.788956 2.426245 1.401213 0.000000 25 C 2.415476 2.790286 2.412753 1.386603 0.000000 26 C 7.977793 9.013835 8.973996 7.876604 6.673307 27 C 8.649406 9.548723 9.308894 8.101205 7.027817 28 C 10.035819 10.934083 10.670742 9.443481 8.395975 29 C 10.790355 11.789674 11.654210 10.481677 9.351170 30 C 10.267287 11.368909 11.396625 10.316519 9.094442 31 C 8.909200 10.036598 10.125078 9.094791 7.838757 32 H 7.636430 8.049254 7.772963 7.036363 6.568938 33 H 8.969127 9.908849 9.948779 9.045890 8.012175 34 H 5.062073 5.946232 5.793310 4.685932 3.506190 35 H 6.794979 8.062292 8.387298 7.527068 6.153271 36 H 2.940754 4.260659 5.276828 5.282719 4.283778 37 H 1.085928 2.136990 3.392366 3.874560 3.402965 38 H 2.151540 1.085311 2.155650 3.407170 3.875525 39 H 3.874252 3.407495 2.155063 1.085331 2.151504 40 H 3.395970 3.875008 3.398633 2.147583 1.084766 41 H 8.203412 8.986606 8.614837 7.356242 6.386176 42 H 11.869557 12.856749 12.692622 11.500843 10.393355 43 H 10.994784 12.149245 12.260733 11.226583 9.971180 44 H 7.023628 8.176877 8.499538 7.738226 6.511536 45 H 5.324193 6.428145 6.747017 6.049350 4.864099 46 H 6.429866 7.408358 7.272062 6.102650 4.875424 47 H 6.816315 7.963516 8.095029 7.108692 5.797953 48 H 7.826425 8.919624 8.902493 7.776966 6.499874 26 27 28 29 30 26 C 0.000000 27 C 1.394443 0.000000 28 C 2.409871 1.387976 0.000000 29 C 2.824718 2.430115 1.388411 0.000000 30 C 2.443727 2.789169 2.387841 1.391746 0.000000 31 C 1.396329 2.383409 2.729648 2.396943 1.386205 32 H 5.572044 5.487356 6.306639 7.116964 7.183073 33 H 2.990045 3.377436 3.751795 3.808359 3.457739 34 H 3.193800 3.607959 4.995423 5.875844 5.633269 35 H 2.757504 4.045512 5.007891 5.057090 4.096347 36 H 7.272978 8.300271 9.595806 10.015807 9.188215 37 H 8.272759 9.085571 10.457696 11.096977 10.449199 38 H 9.988095 10.565873 11.951590 12.777870 12.312897 39 H 8.109091 8.148688 9.437018 10.568719 10.545540 40 H 5.864947 6.107998 7.455082 8.457802 8.289841 41 H 2.145103 1.083000 2.151111 3.407645 3.872052 42 H 3.909126 3.405644 2.147494 1.084670 2.166714 43 H 3.411420 3.873652 3.386633 2.167061 1.085052 44 H 2.710763 3.937200 4.861157 4.910097 3.989629 45 H 3.451598 4.469162 5.685180 6.099246 5.399103 46 H 3.328981 3.690500 4.798664 5.504468 5.268921 47 H 4.014906 4.757474 5.694885 6.019656 5.450959 48 H 2.667908 3.212757 3.980668 4.301363 3.905321 31 32 33 34 35 31 C 0.000000 32 H 6.463786 0.000000 33 H 3.023775 4.157418 0.000000 34 H 4.431277 4.798550 4.799752 0.000000 35 H 2.815281 7.094536 4.787934 3.516024 0.000000 36 H 7.817632 8.577399 8.520141 5.223804 5.213483 37 H 9.068788 8.101083 9.159359 5.588496 6.807666 38 H 10.966711 8.791846 10.751022 6.967017 8.935985 39 H 9.400849 7.094274 9.310592 4.981546 8.066675 40 H 7.091080 6.242416 7.424881 2.738945 5.604283 41 H 3.370419 5.085672 3.914490 3.164327 4.529303 42 H 3.392305 7.890325 4.570544 6.930166 6.067739 43 H 2.136295 7.999753 4.034264 6.554414 4.565284 44 H 2.766879 5.160486 2.733187 3.624058 2.602162 45 H 4.082547 4.580928 3.813123 2.537151 3.036423 46 H 4.264186 7.233720 6.100582 2.668997 3.062578 47 H 4.444644 8.478693 6.765692 3.927339 2.525960 48 H 3.092101 7.761436 5.618689 3.761960 2.483256 36 37 38 39 40 36 H 0.000000 37 H 2.329940 0.000000 38 H 4.730827 2.467655 0.000000 39 H 6.296750 4.959796 4.299656 0.000000 40 H 4.747373 4.296777 4.960266 2.483203 0.000000 41 H 8.202074 8.751352 10.024743 7.301694 5.424679 42 H 11.084229 12.181554 13.849058 11.546486 9.480785 43 H 9.694949 11.092534 13.061946 11.508197 9.207531 44 H 6.002463 7.022574 8.978496 8.264118 6.083320 45 H 4.754625 5.406972 7.239723 6.639608 4.575297 46 H 5.824418 6.875320 8.441314 6.322513 3.977383 47 H 5.435202 7.018990 8.906679 7.514067 5.112392 48 H 6.733180 8.117082 9.917853 8.033638 5.644531 41 42 43 44 45 41 H 0.000000 42 H 4.292225 0.000000 43 H 4.956567 2.528105 0.000000 44 H 4.423275 5.904893 4.471644 0.000000 45 H 4.544899 7.154071 6.047008 1.775749 0.000000 46 H 3.528963 6.471171 6.104184 4.764053 4.385239 47 H 4.924956 6.946219 6.032537 4.946593 4.831879 48 H 3.566578 5.208992 4.606826 4.432522 4.733984 46 47 48 46 H 0.000000 47 H 1.777631 0.000000 48 H 1.772259 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343027 0.0740548 0.0660923 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2679778293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2136170602 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000133 -0.000123 0.000167 Rot= 1.000000 0.000004 -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(RAPFD) = -1794.24254068 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003084 -0.000000670 -0.000004104 2 9 -0.000001964 0.000000389 0.000002438 3 9 0.000003442 0.000001531 0.000001075 4 8 -0.000000293 0.000008119 -0.000013768 5 7 -0.000014064 -0.000004335 -0.000014533 6 7 -0.000005483 -0.000011678 0.000009687 7 7 -0.000002329 -0.000008829 -0.000003869 8 7 -0.000001055 -0.000003167 -0.000002611 9 7 -0.000001817 0.000004782 -0.000006900 10 6 -0.000005734 0.000019432 -0.000013430 11 6 0.000017505 0.000012294 0.000015506 12 6 0.000000822 0.000012477 0.000009500 13 6 0.000002019 -0.000023002 -0.000001122 14 6 -0.000002776 0.000004760 -0.000004923 15 6 -0.000002703 0.000006951 -0.000001896 16 6 0.000010885 -0.000001946 0.000006393 17 6 -0.000014073 0.000002263 -0.000000536 18 6 0.000011011 0.000003884 -0.000007031 19 6 0.000000161 -0.000004535 0.000013165 20 6 0.000003076 -0.000001269 -0.000005795 21 6 -0.000000102 -0.000000550 0.000008916 22 6 -0.000000174 -0.000001820 0.000006354 23 6 -0.000000805 0.000000780 -0.000003716 24 6 0.000002239 -0.000001845 -0.000000223 25 6 -0.000004032 -0.000000864 -0.000003819 26 6 0.000007493 -0.000000021 -0.000000817 27 6 0.000000128 -0.000002619 0.000004506 28 6 -0.000002981 -0.000002314 0.000006932 29 6 0.000006367 0.000001201 -0.000005311 30 6 -0.000008787 0.000004105 0.000000372 31 6 0.000005818 -0.000002302 -0.000001849 32 1 -0.000003824 0.000000421 0.000000911 33 1 0.000000431 -0.000004736 0.000003023 34 1 -0.000002801 -0.000003465 0.000002713 35 1 0.000005088 -0.000004766 -0.000001203 36 1 -0.000001595 -0.000003857 0.000001895 37 1 -0.000001025 0.000000646 -0.000000069 38 1 -0.000000511 -0.000000195 -0.000002126 39 1 -0.000000798 0.000002428 0.000000049 40 1 0.000000104 0.000003144 -0.000004117 41 1 -0.000004035 0.000003518 -0.000002275 42 1 0.000000740 -0.000000276 0.000001500 43 1 0.000001682 -0.000001323 0.000001748 44 1 -0.000000282 0.000001342 0.000001908 45 1 -0.000000546 -0.000001202 0.000002881 46 1 0.000002782 -0.000001494 0.000000080 47 1 0.000004312 0.000000319 -0.000001177 48 1 0.000001569 -0.000001708 0.000005669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023002 RMS 0.000005896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013461 RMS 0.000003545 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 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 DE= 7.41D-09 DEPred=-4.52D-09 R=-1.64D+00 Trust test=-1.64D+00 RLast= 2.14D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00207 0.00264 0.00315 0.00319 0.00428 Eigenvalues --- 0.00665 0.00839 0.00878 0.01478 0.01615 Eigenvalues --- 0.01737 0.01858 0.01982 0.02014 0.02101 Eigenvalues --- 0.02113 0.02119 0.02144 0.02162 0.02179 Eigenvalues --- 0.02193 0.02196 0.02227 0.02257 0.02312 Eigenvalues --- 0.02328 0.02338 0.02373 0.02425 0.02539 Eigenvalues --- 0.02559 0.03403 0.03456 0.04525 0.04711 Eigenvalues --- 0.04787 0.05027 0.05287 0.05417 0.05536 Eigenvalues --- 0.05662 0.05745 0.05768 0.06532 0.07284 Eigenvalues --- 0.07987 0.08365 0.08634 0.09154 0.10955 Eigenvalues --- 0.12921 0.14382 0.14836 0.15044 0.15419 Eigenvalues --- 0.15599 0.15697 0.15867 0.15899 0.15977 Eigenvalues --- 0.15997 0.16011 0.16104 0.16502 0.18474 Eigenvalues --- 0.18750 0.19326 0.19752 0.20804 0.21157 Eigenvalues --- 0.21911 0.21992 0.22386 0.22525 0.23040 Eigenvalues --- 0.23413 0.23609 0.23924 0.24239 0.24945 Eigenvalues --- 0.25165 0.25382 0.26548 0.26952 0.27153 Eigenvalues --- 0.28280 0.29193 0.29454 0.30323 0.31084 Eigenvalues --- 0.32680 0.33678 0.35746 0.35865 0.36705 Eigenvalues --- 0.37836 0.39257 0.40141 0.40888 0.41260 Eigenvalues --- 0.42940 0.43891 0.44117 0.45184 0.46075 Eigenvalues --- 0.46314 0.46611 0.46781 0.47257 0.47688 Eigenvalues --- 0.48004 0.48465 0.48836 0.49358 0.49583 Eigenvalues --- 0.49943 0.50258 0.50858 0.51272 0.51618 Eigenvalues --- 0.52803 0.54102 0.54208 0.55051 0.58215 Eigenvalues --- 0.59649 0.60254 0.61015 0.62250 0.62860 Eigenvalues --- 0.63280 0.64577 0.65645 0.66951 0.69829 Eigenvalues --- 0.73440 0.77142 1.34810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.11383013D-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: 0.42267 0.57733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032062 RMS(Int)= 0.00000002 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 3.28634 0.00000 0.00001 -0.00001 0.00000 3.28634 R2 3.24381 -0.00000 0.00000 0.00000 0.00001 3.24382 R3 2.56615 0.00000 0.00001 0.00001 0.00001 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00001 2.53480 R5 2.64699 -0.00001 -0.00001 -0.00001 -0.00002 2.64697 R6 1.84222 0.00000 0.00000 0.00000 0.00001 1.84223 R7 2.54864 -0.00000 0.00001 0.00001 0.00002 2.54866 R8 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R9 2.71775 -0.00001 -0.00001 -0.00001 -0.00001 2.71774 R10 2.49633 0.00001 0.00001 0.00001 0.00002 2.49635 R11 2.56606 -0.00001 -0.00001 -0.00001 -0.00003 2.56604 R12 2.49025 -0.00001 -0.00002 -0.00001 -0.00003 2.49023 R13 2.46124 -0.00001 -0.00001 -0.00001 -0.00001 2.46123 R14 2.59959 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00001 -0.00000 -0.00000 -0.00001 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04274 -0.00000 -0.00000 -0.00001 -0.00001 2.04273 R18 2.93829 0.00001 0.00003 0.00003 0.00006 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00001 2.06294 R21 2.95486 -0.00001 -0.00004 -0.00001 -0.00004 2.95482 R22 2.87261 -0.00001 -0.00001 0.00000 -0.00001 2.87260 R23 2.89668 -0.00001 -0.00001 -0.00001 -0.00002 2.89666 R24 2.83741 -0.00000 -0.00001 -0.00000 -0.00001 2.83740 R25 2.06716 -0.00001 -0.00002 -0.00000 -0.00002 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00001 2.06362 R27 2.06617 -0.00000 -0.00001 -0.00000 -0.00001 2.06616 R28 2.06580 -0.00001 -0.00001 -0.00001 -0.00002 2.06578 R29 2.59149 0.00001 0.00001 0.00002 0.00003 2.59152 R30 2.04240 0.00000 0.00000 0.00001 0.00001 2.04241 R31 2.77206 -0.00000 -0.00000 0.00001 0.00000 2.77206 R32 2.70246 0.00000 0.00000 0.00001 0.00001 2.70247 R33 2.64936 0.00001 0.00001 0.00001 0.00002 2.64938 R34 2.64890 -0.00000 -0.00001 0.00000 -0.00000 2.64890 R35 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05094 -0.00000 -0.00000 -0.00000 -0.00001 2.05093 R39 2.64791 0.00000 0.00000 0.00000 0.00001 2.64792 R40 2.62030 0.00000 0.00000 0.00001 0.00001 2.62031 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R42 2.04991 0.00000 0.00001 0.00000 0.00001 2.04992 R43 2.63512 -0.00001 -0.00001 -0.00001 -0.00002 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62290 -0.00000 -0.00000 -0.00001 -0.00001 2.62288 R46 2.04657 -0.00001 -0.00001 -0.00001 -0.00002 2.04656 R47 2.62372 0.00000 -0.00000 0.00000 0.00000 2.62372 R48 2.63002 0.00001 0.00001 0.00001 0.00002 2.63004 R49 2.04973 -0.00000 -0.00001 0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R51 2.05045 -0.00000 -0.00001 -0.00000 -0.00001 2.05044 A1 1.56260 -0.00000 -0.00000 -0.00000 -0.00001 1.56259 A2 1.86044 -0.00000 -0.00001 -0.00001 -0.00002 1.86042 A3 1.91554 -0.00000 -0.00000 -0.00001 -0.00002 1.91552 A4 2.10060 -0.00000 -0.00001 -0.00001 -0.00002 2.10059 A5 2.26112 0.00001 0.00003 0.00002 0.00005 2.26117 A6 1.78257 -0.00001 -0.00002 -0.00000 -0.00002 1.78255 A7 1.78329 -0.00001 -0.00001 -0.00001 -0.00001 1.78327 A8 1.96360 -0.00000 -0.00001 -0.00000 -0.00001 1.96359 A9 2.01513 0.00001 0.00001 0.00001 0.00002 2.01515 A10 2.11984 -0.00001 -0.00002 -0.00001 -0.00003 2.11981 A11 2.14819 -0.00000 0.00000 0.00000 0.00001 2.14820 A12 1.92814 0.00001 0.00001 0.00002 0.00003 1.92817 A13 2.14366 -0.00001 -0.00002 -0.00002 -0.00004 2.14362 A14 2.21137 -0.00000 0.00001 0.00000 0.00001 2.21139 A15 1.94112 -0.00001 -0.00002 0.00001 -0.00001 1.94111 A16 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 -0.00000 0.00000 1.85838 A18 1.93054 0.00000 0.00002 -0.00000 0.00001 1.93055 A19 1.91936 0.00000 -0.00001 -0.00000 -0.00001 1.91935 A20 1.89993 -0.00000 0.00001 -0.00000 0.00001 1.89994 A21 1.92148 0.00000 -0.00001 0.00001 -0.00000 1.92148 A22 1.92887 0.00000 0.00002 0.00001 0.00003 1.92890 A23 1.86862 -0.00000 -0.00001 0.00000 -0.00001 1.86861 A24 1.91482 -0.00000 0.00001 0.00001 0.00002 1.91484 A25 1.89902 -0.00000 -0.00000 -0.00002 -0.00002 1.89899 A26 1.93039 0.00000 -0.00000 -0.00001 -0.00001 1.93038 A27 1.93622 -0.00000 -0.00001 -0.00001 -0.00001 1.93621 A28 1.91502 0.00000 -0.00001 0.00001 -0.00001 1.91501 A29 1.89021 0.00000 -0.00000 0.00001 0.00001 1.89021 A30 1.91551 0.00000 0.00000 -0.00001 -0.00000 1.91550 A31 1.91165 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89459 -0.00000 0.00002 0.00000 0.00002 1.89462 A33 1.91637 -0.00000 0.00001 0.00000 0.00001 1.91638 A34 1.93360 0.00000 0.00001 0.00001 0.00001 1.93361 A35 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.90000 -0.00000 -0.00001 -0.00000 -0.00001 1.89999 A37 1.89183 0.00000 -0.00001 -0.00001 -0.00001 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00001 1.89416 A39 1.98107 0.00001 0.00001 0.00001 0.00002 1.98109 A40 2.14706 -0.00001 -0.00000 -0.00001 -0.00001 2.14705 A41 2.15506 0.00000 -0.00001 0.00000 -0.00001 2.15505 A42 1.92695 -0.00000 -0.00001 -0.00000 -0.00001 1.92694 A43 2.11196 0.00000 0.00003 0.00000 0.00004 2.11199 A44 2.24386 0.00000 -0.00003 -0.00000 -0.00003 2.24383 A45 1.99045 0.00000 0.00001 -0.00000 0.00001 1.99046 A46 2.08320 -0.00001 -0.00001 -0.00001 -0.00002 2.08318 A47 2.20945 0.00001 -0.00000 0.00001 0.00001 2.20946 A48 2.11742 0.00001 0.00001 0.00001 0.00002 2.11744 A49 2.08923 -0.00001 -0.00002 -0.00001 -0.00004 2.08919 A50 2.07654 0.00000 0.00002 0.00000 0.00002 2.07655 A51 2.10785 -0.00000 -0.00001 -0.00000 -0.00001 2.10784 A52 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09504 A53 2.08004 0.00000 0.00002 -0.00000 0.00002 2.08006 A54 2.09102 -0.00000 -0.00001 -0.00000 -0.00001 2.09101 A55 2.10480 0.00000 0.00001 -0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 -0.00001 0.00000 -0.00001 2.09369 A58 2.09724 0.00000 -0.00001 -0.00000 -0.00001 2.09723 A59 2.09225 0.00000 0.00001 0.00000 0.00001 2.09226 A60 2.09213 0.00000 -0.00000 0.00000 -0.00000 2.09213 A61 2.08764 0.00000 0.00000 0.00000 0.00001 2.08765 A62 2.10341 -0.00000 0.00000 -0.00001 -0.00000 2.10340 A63 2.10650 -0.00000 -0.00001 -0.00000 -0.00001 2.10649 A64 2.07897 -0.00000 -0.00001 -0.00000 -0.00001 2.07896 A65 2.09769 0.00000 0.00002 0.00001 0.00002 2.09772 A66 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 -0.00000 -0.00000 0.00000 -0.00000 2.13706 A68 2.04737 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 -0.00001 -0.00000 -0.00001 2.09471 A70 2.08445 0.00000 0.00001 0.00000 0.00001 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07438 -0.00000 -0.00001 -0.00000 -0.00001 2.07437 A73 2.07677 0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13203 0.00000 0.00001 0.00001 0.00001 2.13204 A75 2.06619 -0.00000 -0.00000 -0.00000 -0.00001 2.06618 A76 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12200 0.00000 0.00000 0.00000 0.00001 2.12201 A78 2.08174 -0.00000 -0.00001 -0.00001 -0.00002 2.08173 A79 2.12205 0.00000 0.00001 0.00001 0.00002 2.12207 A80 2.07939 0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08529 -0.00000 -0.00001 0.00000 -0.00001 2.08528 A82 2.05352 0.00000 0.00000 -0.00001 -0.00000 2.05352 A83 2.14432 0.00000 0.00001 0.00001 0.00001 2.14434 A84 3.14479 -0.00001 -0.00006 -0.00005 -0.00010 3.14468 A85 3.14232 -0.00000 -0.00001 -0.00007 -0.00008 3.14225 D1 -0.00080 0.00000 0.00000 0.00001 0.00002 -0.00078 D2 -3.14070 0.00000 0.00002 -0.00004 -0.00001 -3.14072 D3 0.00839 0.00000 0.00001 -0.00001 0.00000 0.00839 D4 -3.10469 0.00000 0.00005 0.00001 0.00006 -3.10463 D5 1.18916 0.00000 0.00013 -0.00001 0.00011 1.18927 D6 -0.92889 0.00000 0.00011 -0.00003 0.00008 -0.92882 D7 -3.03242 0.00000 0.00011 -0.00003 0.00008 -3.03234 D8 0.01236 -0.00000 -0.00003 0.00000 -0.00003 0.01233 D9 3.04796 0.00000 0.00012 -0.00002 0.00010 3.04807 D10 -0.01523 0.00000 0.00006 0.00001 0.00007 -0.01516 D11 3.12945 -0.00000 -0.00006 -0.00000 -0.00006 3.12939 D12 -3.03815 0.00000 -0.00011 0.00003 -0.00007 -3.03822 D13 0.10653 -0.00000 -0.00023 0.00002 -0.00020 0.10633 D14 -1.58709 -0.00000 -0.00015 0.00001 -0.00014 -1.58723 D15 2.55600 -0.00000 -0.00016 0.00001 -0.00015 2.55585 D16 0.50374 -0.00000 -0.00017 0.00001 -0.00016 0.50358 D17 1.42501 -0.00000 0.00003 -0.00002 0.00001 1.42503 D18 -0.71508 -0.00000 0.00002 -0.00002 0.00001 -0.71508 D19 -2.76734 -0.00000 0.00001 -0.00002 -0.00001 -2.76735 D20 -0.00603 -0.00000 -0.00001 -0.00001 -0.00002 -0.00606 D21 3.12776 0.00000 0.00002 -0.00001 0.00001 3.12778 D22 -0.00266 0.00000 0.00004 0.00002 0.00006 -0.00260 D23 -3.13632 0.00000 0.00001 0.00001 0.00003 -3.13629 D24 0.01054 -0.00000 -0.00006 -0.00002 -0.00008 0.01047 D25 -3.13429 0.00000 0.00007 -0.00001 0.00006 -3.13422 D26 -0.00711 -0.00000 -0.00001 -0.00002 -0.00003 -0.00714 D27 3.13278 -0.00000 -0.00003 0.00003 -0.00000 3.13278 D28 0.01397 0.00000 0.00002 0.00001 0.00003 0.01400 D29 -3.14042 -0.00000 -0.00003 -0.00002 -0.00004 -3.14046 D30 0.88100 0.00000 0.00027 0.00003 0.00030 0.88130 D31 3.00742 0.00000 0.00030 0.00005 0.00034 3.00776 D32 -1.16177 0.00000 0.00029 0.00003 0.00033 -1.16145 D33 3.01083 -0.00000 0.00027 0.00003 0.00030 3.01113 D34 -1.14594 0.00000 0.00029 0.00005 0.00034 -1.14560 D35 0.96805 0.00000 0.00029 0.00003 0.00033 0.96838 D36 -1.17322 -0.00000 0.00029 0.00002 0.00031 -1.17291 D37 0.95320 0.00000 0.00031 0.00005 0.00036 0.95356 D38 3.06719 0.00000 0.00031 0.00003 0.00034 3.06753 D39 -1.02067 0.00000 0.00009 0.00005 0.00014 -1.02053 D40 1.09876 0.00000 0.00008 0.00005 0.00012 1.09888 D41 -3.11915 0.00000 0.00009 0.00006 0.00015 -3.11900 D42 3.14052 -0.00000 0.00008 0.00003 0.00011 3.14064 D43 -1.02323 -0.00000 0.00007 0.00003 0.00010 -1.02313 D44 1.04204 -0.00000 0.00009 0.00004 0.00012 1.04217 D45 1.04554 0.00000 0.00008 0.00006 0.00014 1.04568 D46 -3.11821 0.00000 0.00007 0.00005 0.00012 -3.11809 D47 -1.05294 0.00000 0.00009 0.00006 0.00015 -1.05279 D48 -0.04917 0.00000 0.00008 -0.00001 0.00007 -0.04910 D49 3.13912 0.00000 0.00007 0.00002 0.00009 3.13921 D50 2.02702 0.00000 0.00006 -0.00001 0.00005 2.02707 D51 -1.06788 0.00000 0.00005 0.00002 0.00007 -1.06780 D52 -2.15173 0.00000 0.00007 -0.00002 0.00004 -2.15169 D53 1.03655 0.00000 0.00006 0.00001 0.00007 1.03662 D54 0.99806 0.00000 -0.00000 0.00004 0.00003 0.99809 D55 3.09731 -0.00000 -0.00000 0.00004 0.00003 3.09734 D56 -1.08693 0.00000 0.00000 0.00004 0.00005 -1.08689 D57 -1.12109 -0.00000 0.00002 0.00003 0.00005 -1.12103 D58 0.97816 -0.00000 0.00002 0.00003 0.00005 0.97821 D59 3.07710 0.00000 0.00002 0.00004 0.00006 3.07717 D60 3.08375 -0.00000 -0.00001 0.00004 0.00003 3.08378 D61 -1.10019 -0.00000 -0.00001 0.00004 0.00003 -1.10016 D62 0.99875 0.00000 -0.00000 0.00004 0.00004 0.99879 D63 2.33919 0.00000 -0.00007 0.00007 -0.00000 2.33919 D64 -0.80055 0.00000 -0.00005 0.00002 -0.00004 -0.80058 D65 -1.81217 -0.00000 -0.00009 0.00007 -0.00003 -1.81220 D66 1.33128 -0.00000 -0.00007 0.00001 -0.00006 1.33122 D67 0.27663 0.00000 -0.00008 0.00006 -0.00002 0.27661 D68 -2.86310 0.00000 -0.00006 0.00000 -0.00005 -2.86315 D69 -0.01426 -0.00000 -0.00001 -0.00000 -0.00002 -0.01428 D70 3.14122 0.00000 0.00003 0.00003 0.00006 3.14129 D71 3.09608 -0.00000 -0.00006 -0.00002 -0.00008 3.09600 D72 -0.03162 0.00000 -0.00001 0.00001 -0.00000 -0.03162 D73 2.84894 0.00000 -0.00028 0.00011 -0.00017 2.84878 D74 -0.29210 0.00000 -0.00028 0.00010 -0.00017 -0.29228 D75 -0.30720 -0.00000 -0.00033 0.00008 -0.00025 -0.30746 D76 2.83493 -0.00000 -0.00033 0.00007 -0.00026 2.83467 D77 3.12865 -0.00000 -0.00002 -0.00000 -0.00003 3.12862 D78 -0.03681 -0.00000 -0.00005 -0.00000 -0.00005 -0.03686 D79 -0.01349 -0.00000 -0.00003 0.00001 -0.00002 -0.01351 D80 3.10424 -0.00000 -0.00006 0.00001 -0.00005 3.10419 D81 -3.13202 -0.00000 0.00002 -0.00001 0.00001 -3.13201 D82 0.00306 0.00000 0.00005 0.00002 0.00007 0.00313 D83 0.01011 0.00000 0.00002 -0.00002 0.00001 0.01011 D84 -3.13800 0.00000 0.00005 0.00001 0.00006 -3.13794 D85 0.00697 0.00000 0.00001 0.00000 0.00002 0.00699 D86 3.13736 -0.00000 -0.00001 -0.00000 -0.00001 3.13735 D87 -3.11095 0.00000 0.00004 0.00000 0.00004 -3.11091 D88 0.01944 0.00000 0.00002 -0.00000 0.00001 0.01945 D89 3.14125 -0.00000 -0.00002 -0.00004 -0.00006 3.14119 D90 0.00305 -0.00000 0.00001 -0.00001 -0.00000 0.00305 D91 0.01075 -0.00000 -0.00000 -0.00003 -0.00003 0.01072 D92 -3.12745 0.00000 0.00003 -0.00000 0.00003 -3.12742 D93 3.13861 0.00000 0.00002 0.00003 0.00005 3.13866 D94 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00083 D95 -0.00638 -0.00000 -0.00001 0.00000 -0.00001 -0.00639 D96 3.13734 -0.00000 -0.00003 -0.00002 -0.00005 3.13730 D97 -0.00028 0.00000 -0.00000 0.00001 0.00001 -0.00027 D98 -3.13529 -0.00000 -0.00003 -0.00002 -0.00005 -3.13534 D99 3.13916 0.00000 0.00001 0.00003 0.00004 3.13920 D100 0.00415 -0.00000 -0.00002 0.00000 -0.00001 0.00414 D101 -3.09804 0.00000 0.00002 0.00005 0.00007 -3.09797 D102 0.02880 0.00000 -0.00000 0.00003 0.00003 0.02884 D103 -0.00079 0.00000 0.00002 0.00002 0.00004 -0.00074 D104 3.12605 0.00000 0.00001 0.00000 0.00001 3.12606 D105 -0.03495 0.00000 -0.00001 -0.00002 -0.00003 -0.03498 D106 3.09514 -0.00000 -0.00002 -0.00004 -0.00006 3.09508 D107 -3.13113 0.00000 -0.00002 0.00001 -0.00001 -3.13113 D108 -0.00104 -0.00000 -0.00002 -0.00001 -0.00003 -0.00107 D109 3.14147 -0.00000 -0.00002 -0.00003 -0.00005 3.14142 D110 0.00226 -0.00000 -0.00001 -0.00001 -0.00002 0.00224 D111 0.01480 -0.00000 -0.00000 -0.00001 -0.00002 0.01478 D112 -3.12442 0.00000 0.00001 0.00000 0.00001 -3.12440 D113 -3.14105 0.00000 0.00000 0.00001 0.00002 -3.14104 D114 -0.00150 0.00000 0.00001 0.00002 0.00002 -0.00148 D115 -0.00184 -0.00000 -0.00001 -0.00000 -0.00001 -0.00185 D116 3.13771 -0.00000 -0.00001 0.00000 -0.00000 3.13771 D117 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D118 3.14154 -0.00000 0.00000 -0.00001 -0.00000 3.14154 D119 -3.13951 0.00000 0.00001 0.00001 0.00001 -3.13949 D120 0.00202 -0.00000 0.00000 -0.00001 -0.00001 0.00201 D121 3.13172 -0.00000 0.00000 -0.00003 -0.00003 3.13170 D122 0.00144 -0.00000 0.00001 -0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00001 -0.00001 -0.00000 -0.00981 D124 -3.14010 0.00000 0.00001 0.00001 0.00003 -3.14007 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001520 0.000006 NO RMS Displacement 0.000321 0.000004 NO Predicted change in Energy=-1.022463D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998062 7.959838 6.679539 2 9 0 -2.064874 10.775453 2.823058 3 9 0 2.419949 9.554948 0.018258 4 8 0 1.044857 8.400290 4.454223 5 7 0 1.092578 11.115107 5.123295 6 7 0 2.056486 10.808930 6.015545 7 7 0 2.800407 12.353832 4.535340 8 7 0 -0.522648 7.364132 6.467377 9 7 0 3.819490 4.317055 11.938833 10 6 0 3.054262 11.580005 5.621900 11 6 0 1.557312 12.026502 4.245358 12 6 0 -0.153831 10.397626 5.125029 13 6 0 -0.095296 9.165681 4.178126 14 6 0 -1.388806 8.304639 4.352359 15 6 0 -1.360954 7.081316 3.429146 16 6 0 -1.512520 7.859438 5.780980 17 6 0 -2.201518 7.289039 8.044129 18 6 0 -0.883916 7.042016 7.755056 19 6 0 3.024886 4.784681 11.230625 20 6 0 0.118502 6.472685 8.662168 21 6 0 -0.083105 6.450239 10.049406 22 6 0 0.864707 5.895761 10.894664 23 6 0 2.044311 5.357275 10.361287 24 6 0 2.261040 5.385471 8.977220 25 6 0 1.304648 5.938982 8.139595 26 6 0 0.032411 9.655121 2.744637 27 6 0 1.175276 9.360385 2.002056 28 6 0 1.310881 9.852747 0.711454 29 6 0 0.338000 10.644876 0.116708 30 6 0 -0.807314 10.946603 0.847596 31 6 0 -0.939706 10.451100 2.135428 32 1 0 4.000629 11.588763 6.144528 33 1 0 0.960608 12.413036 3.431097 34 1 0 0.909691 8.007576 5.336193 35 1 0 -2.252714 8.928883 4.106264 36 1 0 -2.738897 7.090482 8.960602 37 1 0 -0.979792 6.890229 10.475558 38 1 0 0.707517 5.883411 11.968456 39 1 0 3.177450 4.971043 8.569322 40 1 0 1.464475 5.958293 7.066836 41 1 0 1.957819 8.757782 2.446314 42 1 0 0.481245 11.014257 -0.893016 43 1 0 -1.600159 11.560979 0.433750 44 1 0 -0.963080 11.069055 4.832430 45 1 0 -0.321204 10.070217 6.152898 46 1 0 -0.468341 6.485582 3.631271 47 1 0 -2.245137 6.457320 3.585029 48 1 0 -1.336922 7.394332 2.382031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865283 0.000000 3 F 8.733378 5.428643 0.000000 4 O 4.635863 4.239401 4.785593 0.000000 5 N 5.395457 3.921219 5.500674 2.796456 0.000000 6 N 5.840091 5.213319 6.137754 3.043463 1.348692 7 N 7.584657 5.393899 5.327526 4.326550 2.190162 8 N 2.554908 5.224618 7.419548 2.753813 4.299456 9 N 9.349282 12.626718 13.095585 8.966091 10.005054 10 C 7.131258 5.889513 5.991995 3.938498 2.076761 11 C 6.573768 4.087577 4.972031 3.668194 1.348107 12 C 4.055732 3.015610 5.780446 2.424085 1.438165 13 C 4.017110 2.882154 4.876729 1.400714 2.470760 14 C 2.850326 2.983412 5.903755 2.437671 3.827576 15 C 3.743926 3.809133 5.661116 2.928891 5.016117 16 C 1.739058 4.190172 7.179696 2.931379 4.221193 17 C 1.716555 6.279597 9.534511 4.966009 5.832764 18 C 2.543373 6.297445 8.779999 4.057162 5.236674 19 C 8.189622 11.510091 12.199941 7.931757 9.005975 20 C 3.981886 7.574704 9.461193 4.720232 5.918152 21 C 4.704451 8.651877 10.794833 6.031672 6.885477 22 C 6.078542 9.876470 11.580355 6.912625 7.784740 23 C 6.764180 10.152190 11.168698 6.719543 7.841874 24 C 6.290060 9.254142 9.882954 5.570075 7.003339 25 C 4.972820 7.937927 8.959644 4.439313 5.994606 26 C 5.247971 2.379053 3.625399 2.349964 2.985553 27 C 6.423172 3.629743 2.350004 2.636648 3.581623 28 C 7.600536 4.087295 1.341356 4.023521 4.594078 29 C 7.836421 3.621489 2.352051 4.934760 5.084921 30 C 6.908813 2.348020 3.611057 4.787693 4.681836 31 C 5.576035 1.357955 4.070967 3.677107 3.674021 32 H 7.901710 6.963043 6.645761 4.664771 3.118337 33 H 6.786340 3.493555 4.684636 4.141982 2.136719 34 H 4.132480 4.777554 5.740703 0.974867 3.120179 35 H 2.848919 2.256485 6.239994 3.357746 4.123701 36 H 2.454830 7.190463 10.613802 6.028253 6.752979 37 H 4.430263 8.650614 11.314331 6.529622 7.126783 38 H 6.783473 10.735760 12.618235 7.931720 8.624103 39 H 7.116258 9.705291 9.731736 5.765564 7.346517 40 H 4.906161 7.326048 7.970653 3.600718 5.523439 41 H 6.566404 4.516081 2.597016 2.234502 3.670401 42 H 8.875734 4.510982 2.592022 5.978583 6.048132 43 H 7.343857 2.557695 4.511991 5.757627 5.426000 44 H 4.149722 2.310353 6.075661 3.361124 2.076645 45 H 3.449148 3.824340 6.738934 2.745956 2.037316 46 H 4.226684 4.648130 5.551314 2.575484 5.108336 47 H 3.521428 4.388549 6.639290 3.918505 5.933092 48 H 4.641957 3.486602 4.936574 3.313427 5.221223 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.326975 6.298617 0.000000 9 N 8.963145 10.974517 7.620740 0.000000 10 C 1.321011 1.357889 5.593094 9.656069 0.000000 11 C 2.205724 1.317771 5.567881 11.123965 2.082087 12 C 2.418200 3.591935 3.337666 9.959346 3.454962 13 C 3.272085 4.321691 2.944296 9.953055 4.222933 14 C 4.572493 5.829147 2.471454 10.029046 5.663975 15 C 5.680093 6.807351 3.164426 10.338903 6.673868 16 C 4.635982 6.352365 1.302427 8.882453 5.892659 17 C 5.885183 7.936182 2.304428 7.762342 7.204360 18 C 5.085420 7.221924 1.375641 6.859405 6.375966 19 C 8.026608 10.107882 6.475114 1.162596 8.811078 20 C 5.437224 7.668847 2.454151 5.392642 6.629226 21 C 6.312533 8.577411 3.722812 4.832252 7.467288 22 C 7.026048 9.267934 4.866388 3.509038 8.056477 23 C 6.971812 9.135927 5.077331 2.592676 7.886962 24 C 6.182820 8.281260 4.238317 3.513038 7.089402 25 C 5.365933 7.508545 2.857687 4.836247 6.420365 26 C 4.015843 4.260453 4.406304 11.285839 4.595150 27 C 4.356938 4.244915 5.177554 11.452798 4.643336 28 C 5.440918 4.805852 6.533429 12.766795 5.489560 29 C 6.146250 5.339315 7.199653 13.853691 6.209644 30 C 5.909992 5.347467 6.670613 13.724932 6.173082 31 C 4.915334 4.834088 5.335643 12.505327 5.420487 32 H 2.098683 2.148336 6.197724 9.299706 1.081124 33 H 3.233183 2.146559 6.075399 12.087170 3.142760 34 H 3.102296 4.806882 1.935250 8.104427 4.176489 35 H 5.074360 6.119511 3.319101 10.931137 6.122874 36 H 6.745065 8.830044 3.347060 7.718433 8.053784 37 H 6.668352 8.912186 4.061905 5.638751 7.862925 38 H 7.843316 10.074610 5.828182 3.484068 8.845179 39 H 6.469873 8.421445 4.882189 3.491923 7.237462 40 H 4.998436 7.006861 2.506869 5.654743 6.018215 41 H 4.117809 4.243295 4.925843 10.643956 4.387650 42 H 7.088848 6.053101 8.276872 14.854385 7.027419 43 H 6.715137 6.067672 7.428272 14.636051 6.970000 44 H 3.253490 3.987825 4.073510 10.907036 4.125938 45 H 2.493585 4.192356 2.731735 9.149933 3.735664 46 H 5.545344 6.777788 2.969562 9.597062 6.505726 47 H 6.583910 7.818533 3.478104 10.542603 7.646854 48 H 6.031345 6.808148 4.165814 11.286748 6.877435 11 12 13 14 15 11 C 0.000000 12 C 2.520926 0.000000 13 C 3.304532 1.554909 0.000000 14 C 4.747981 2.550054 1.563623 0.000000 15 C 5.799771 3.915492 2.550968 1.532847 0.000000 16 C 5.398743 2.952746 2.506778 1.501488 2.481848 17 C 7.141640 4.730484 4.785805 3.914219 4.695505 18 C 6.566785 4.325527 4.233946 3.664351 4.352310 19 C 10.168171 8.881875 8.869410 8.898389 9.239762 20 C 7.240391 5.290622 5.234937 4.919602 5.472088 21 C 8.214174 6.311605 6.468825 6.131883 6.771927 22 C 9.070774 7.388701 7.531657 7.326852 7.879915 23 C 9.062028 7.593114 7.570559 7.521999 7.913453 24 C 8.184683 6.767029 6.547794 6.575124 6.839288 25 C 7.230963 5.576225 5.297609 5.214804 5.531609 26 C 3.193890 2.500453 1.520115 2.535435 3.005743 27 C 3.505215 3.548993 2.527359 3.634975 3.696378 28 C 4.156250 4.682085 3.803579 4.789691 4.712259 29 C 4.521212 5.038483 4.344063 5.138027 5.153412 30 C 4.278133 4.361748 3.843317 4.427355 4.680957 31 C 3.628883 3.091629 2.556940 3.118296 3.634088 32 H 3.125422 4.440465 5.149240 6.560743 7.512454 33 H 1.080964 2.858890 3.495469 4.821555 5.815229 34 H 4.214391 2.624502 1.921542 2.517790 3.106544 35 H 4.912320 2.756882 2.171564 1.093883 2.160377 36 H 8.065682 5.686070 5.845267 4.953061 5.700510 37 H 8.463663 6.450753 6.754085 6.297730 7.059300 38 H 9.904846 8.243335 8.491587 8.262073 8.867546 39 H 8.432142 7.239365 6.898438 7.053108 7.174383 40 H 6.692721 5.108543 4.589647 4.584205 4.740994 41 H 3.752531 3.784662 2.716769 3.877918 3.845875 42 H 5.346536 6.082797 5.428270 6.192987 6.127219 43 H 4.971387 5.045132 4.692805 5.099404 5.394164 44 H 2.759299 1.091473 2.191802 2.837905 4.246125 45 H 3.315808 1.091662 2.183792 2.738427 4.175337 46 H 5.931455 4.199323 2.760641 2.162450 1.092022 47 H 6.775724 4.719234 3.508389 2.175934 1.093366 48 H 5.771098 4.235979 2.811631 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371371 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535921 1.466913 4.230059 0.000000 21 C 4.716834 3.035192 2.501108 3.718733 1.401991 22 C 5.971348 4.412313 3.772098 2.452293 2.423572 23 C 6.315939 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454026 2.423172 25 C 4.145799 3.758319 2.480800 3.721034 1.401735 26 C 3.851061 6.218794 5.724706 10.231719 6.719559 27 C 4.874152 7.224947 6.535450 10.465401 7.335712 28 C 6.135550 8.525120 7.894914 11.801528 8.721264 29 C 6.577771 8.975233 8.533349 12.848362 9.512111 30 C 5.862268 8.192171 7.935028 12.667373 9.052105 31 C 4.509421 6.819351 6.573064 11.425800 7.716600 32 H 6.665947 7.782206 6.864801 8.550789 6.898092 33 H 5.689777 7.585146 7.137698 11.103408 7.959963 34 H 2.467162 4.186745 3.162314 7.043112 3.747530 35 H 2.120442 4.265969 4.329844 9.786930 5.693139 36 H 3.493606 1.080797 2.212837 6.609911 2.938617 37 H 4.823093 2.750183 2.726420 4.587037 2.160781 38 H 6.864263 5.083170 4.650567 2.668671 3.409652 39 H 6.173613 5.880666 4.631054 2.672179 3.408917 40 H 3.759026 4.020633 2.676386 4.598846 2.149727 41 H 4.895945 7.126908 6.261153 9.699911 6.873252 42 H 7.646582 10.047240 9.614131 13.865800 10.585793 43 H 6.503996 8.748084 8.633397 13.560302 9.826057 44 H 3.391648 5.112461 4.976449 9.814995 6.079747 45 H 2.538721 3.853218 3.471823 8.057079 4.408176 46 H 2.756635 4.808613 4.181856 8.534980 5.065024 47 H 2.706449 4.536214 4.425372 9.435359 5.600390 48 H 3.435115 5.728697 5.403585 10.204571 6.512128 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790308 2.412758 1.386606 0.000000 26 C 7.977735 9.013791 8.973995 7.876660 6.673368 27 C 8.649411 9.548745 9.308967 8.101341 7.027953 28 C 10.035816 10.934101 10.670823 9.443635 8.396123 29 C 10.790311 11.789650 11.654254 10.481798 9.351287 30 C 10.267184 11.368827 11.396608 10.316577 9.094499 31 C 8.909079 10.036494 10.125027 9.094805 7.838772 32 H 7.637368 8.050346 7.774297 7.037836 6.570284 33 H 8.969186 9.909030 9.949156 9.046395 8.012595 34 H 5.062146 5.946291 5.793361 4.686006 3.506300 35 H 6.794984 8.062289 8.387260 7.527015 6.153218 36 H 2.940857 4.260742 5.276837 5.282681 4.283720 37 H 1.085930 2.137006 3.392375 3.874572 3.402978 38 H 2.151542 1.085308 2.155651 3.407180 3.875543 39 H 3.874260 3.407506 2.155069 1.085329 2.151502 40 H 3.395988 3.875035 3.398653 2.147605 1.084772 41 H 8.203483 8.986693 8.614971 7.356436 6.386369 42 H 11.869514 12.856727 12.692674 11.500977 10.393483 43 H 10.994633 12.149114 12.260674 11.226604 9.971199 44 H 7.023151 8.176457 8.499241 7.738046 6.511342 45 H 5.323881 6.427815 6.746705 6.049101 4.863894 46 H 6.429783 7.408223 7.271837 6.102371 4.875166 47 H 6.816348 7.963494 8.094883 7.108460 5.797734 48 H 7.826366 8.919518 8.902296 7.776720 6.499652 26 27 28 29 30 26 C 0.000000 27 C 1.394431 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824715 2.430121 1.388412 0.000000 30 C 2.443733 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383400 2.729628 2.396939 1.386204 32 H 5.571803 5.487108 6.306091 7.116206 7.182352 33 H 2.989795 3.377413 3.751564 3.807783 3.456943 34 H 3.193773 3.607921 4.995380 5.875816 5.633248 35 H 2.757398 4.045368 5.007741 5.056975 4.096253 36 H 7.272945 8.300275 9.595793 10.015761 9.188119 37 H 8.272624 9.085495 10.457601 11.096834 10.448999 38 H 9.988013 10.565855 11.951560 12.777795 12.312764 39 H 8.109180 8.148865 9.437224 10.568895 10.545649 40 H 5.865044 6.108180 7.455283 8.457972 8.289946 41 H 2.145090 1.082991 2.151097 3.407639 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166724 43 H 3.411420 3.873660 3.386641 2.167077 1.085049 44 H 2.710920 3.937402 4.861352 4.910272 3.989757 45 H 3.451607 4.469094 5.685095 6.099211 5.399128 46 H 3.329091 3.690570 4.798829 5.504731 5.269199 47 H 4.014899 4.757396 5.694877 6.019757 5.451104 48 H 2.667906 3.212614 3.980640 4.301522 3.905587 31 32 33 34 35 31 C 0.000000 32 H 6.463286 0.000000 33 H 3.023102 4.157386 0.000000 34 H 4.431249 4.799188 4.800006 0.000000 35 H 2.815196 7.094631 4.787547 3.516011 0.000000 36 H 7.817534 8.578229 8.520055 5.223944 5.213510 37 H 9.068582 8.101768 9.159202 5.588531 6.807668 38 H 10.966566 8.792826 10.751119 6.967056 8.935991 39 H 9.400903 7.095877 9.311229 4.981605 8.066602 40 H 7.091134 6.243790 7.425374 2.739064 5.604184 41 H 3.370404 5.085696 3.914729 3.164298 4.529161 42 H 3.392304 7.889433 4.569938 6.930133 6.067629 43 H 2.136292 7.998912 4.033314 6.554386 4.565208 44 H 2.766990 5.160436 2.733238 3.624044 2.602078 45 H 4.082607 4.580861 3.813140 2.537045 3.036789 46 H 4.264394 7.233989 6.100546 2.668744 3.062568 47 H 4.444746 8.478935 6.765430 3.927188 2.525939 48 H 3.092317 7.761385 5.618414 3.761704 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330160 0.000000 38 H 4.730960 2.467679 0.000000 39 H 6.296689 4.959806 4.299663 0.000000 40 H 4.747266 4.296781 4.960290 2.483226 0.000000 41 H 8.202132 8.751347 10.024792 7.301925 5.424919 42 H 11.084183 12.181409 13.848981 11.546679 9.480968 43 H 9.694806 11.092280 13.061761 11.508273 9.207600 44 H 6.002030 7.021948 8.978010 8.264024 6.083212 45 H 4.754709 5.406612 7.239360 6.639372 4.575134 46 H 5.824353 6.875287 8.441203 6.322180 3.977049 47 H 5.435207 7.019109 8.906705 7.513763 5.112067 48 H 6.733160 8.117071 9.917770 8.033334 5.644239 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528133 0.000000 44 H 4.423480 5.905067 4.471717 0.000000 45 H 4.544799 7.154023 6.047045 1.775758 0.000000 46 H 3.528919 6.471459 6.104491 4.764007 4.385186 47 H 4.924798 6.946346 6.032736 4.946492 4.832028 48 H 3.566294 5.209177 4.607173 4.432584 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772247 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660918 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2692689527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2149073258 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000011 0.000056 -0.000076 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(RAPFD) = -1794.24254069 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000001145 -0.000000204 2 9 -0.000000044 -0.000000502 -0.000000474 3 9 0.000000917 0.000001038 0.000000607 4 8 0.000000443 0.000000699 -0.000000249 5 7 0.000000470 0.000000434 0.000000872 6 7 -0.000000644 0.000000900 -0.000000086 7 7 -0.000000354 0.000001096 0.000000904 8 7 0.000000607 -0.000000737 0.000000039 9 7 -0.000000141 0.000000228 0.000000448 10 6 -0.000001371 -0.000000260 0.000002245 11 6 -0.000002662 -0.000000095 -0.000000295 12 6 -0.000000649 -0.000000621 -0.000000155 13 6 -0.000000006 0.000000960 -0.000000035 14 6 0.000000387 -0.000000735 -0.000000503 15 6 0.000001414 -0.000000487 -0.000000548 16 6 -0.000000107 -0.000000337 -0.000000798 17 6 0.000000357 -0.000001445 -0.000000556 18 6 -0.000000846 -0.000000128 -0.000000263 19 6 -0.000000641 0.000000868 0.000000785 20 6 -0.000000522 -0.000000465 -0.000000130 21 6 -0.000000482 -0.000000405 -0.000000723 22 6 -0.000000605 -0.000000211 -0.000000208 23 6 -0.000000153 0.000000034 -0.000000161 24 6 -0.000000140 0.000000510 0.000000190 25 6 0.000000073 0.000000419 0.000000076 26 6 -0.000000089 -0.000000000 0.000000847 27 6 0.000001078 0.000000542 0.000000067 28 6 0.000000874 0.000000957 -0.000000405 29 6 0.000000307 0.000000365 0.000000553 30 6 0.000001153 -0.000000104 -0.000000329 31 6 -0.000000195 0.000000367 -0.000000417 32 1 -0.000001033 0.000001126 0.000001155 33 1 -0.000000791 0.000000625 0.000000148 34 1 0.000000036 -0.000000313 0.000000722 35 1 0.000000174 -0.000000568 -0.000000713 36 1 -0.000000315 -0.000001100 -0.000001373 37 1 -0.000000510 -0.000000983 -0.000000495 38 1 -0.000000765 -0.000000455 -0.000000059 39 1 0.000000346 0.000000500 0.000000454 40 1 0.000000375 0.000000112 0.000000348 41 1 0.000000976 0.000000501 0.000000659 42 1 0.000000792 0.000000506 0.000000385 43 1 0.000000416 -0.000000302 -0.000000222 44 1 -0.000000652 -0.000000352 0.000000032 45 1 -0.000000534 -0.000000260 -0.000000265 46 1 0.000000945 0.000000043 -0.000000352 47 1 0.000001010 -0.000000609 -0.000000741 48 1 0.000001088 -0.000000209 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001035 RMS 0.000000262 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 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 DE= -1.00D-08 DEPred=-1.02D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.29D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00234 0.00292 0.00329 0.00339 0.00518 Eigenvalues --- 0.00696 0.00844 0.00984 0.01525 0.01614 Eigenvalues --- 0.01777 0.01882 0.01979 0.02022 0.02109 Eigenvalues --- 0.02125 0.02135 0.02162 0.02169 0.02178 Eigenvalues --- 0.02195 0.02209 0.02226 0.02274 0.02316 Eigenvalues --- 0.02332 0.02382 0.02401 0.02495 0.02555 Eigenvalues --- 0.02577 0.03440 0.03535 0.04530 0.04775 Eigenvalues --- 0.04956 0.05131 0.05334 0.05421 0.05543 Eigenvalues --- 0.05663 0.05746 0.05869 0.06909 0.07356 Eigenvalues --- 0.07969 0.08398 0.08845 0.09167 0.11149 Eigenvalues --- 0.13564 0.14400 0.14870 0.15054 0.15449 Eigenvalues --- 0.15646 0.15728 0.15897 0.15920 0.15971 Eigenvalues --- 0.15995 0.16007 0.16107 0.16745 0.18632 Eigenvalues --- 0.18860 0.19995 0.20302 0.21036 0.21483 Eigenvalues --- 0.21913 0.22064 0.22483 0.22536 0.23041 Eigenvalues --- 0.23557 0.23614 0.23956 0.24292 0.24949 Eigenvalues --- 0.25194 0.25786 0.26603 0.26945 0.28003 Eigenvalues --- 0.28401 0.29475 0.29814 0.31238 0.31548 Eigenvalues --- 0.32826 0.33940 0.36168 0.36912 0.37493 Eigenvalues --- 0.38331 0.39505 0.40688 0.41366 0.43376 Eigenvalues --- 0.43932 0.44030 0.45237 0.45511 0.46244 Eigenvalues --- 0.46472 0.46766 0.47069 0.47210 0.47819 Eigenvalues --- 0.48129 0.48644 0.49299 0.49504 0.49972 Eigenvalues --- 0.50367 0.50729 0.51033 0.51334 0.51790 Eigenvalues --- 0.52616 0.54246 0.54377 0.55204 0.58964 Eigenvalues --- 0.59786 0.60435 0.61109 0.62283 0.62900 Eigenvalues --- 0.63472 0.64641 0.65685 0.67034 0.70014 Eigenvalues --- 0.73109 0.77123 1.35151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.72976616D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91238 0.02499 0.06263 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 -0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 -0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 -0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 -0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 -0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00000 -0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 -0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 -0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 0.00000 -0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 -0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78327 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 -0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94111 -0.00000 -0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A17 1.85838 0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91935 0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 -0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 -0.00000 -0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89899 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 -0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 0.00000 -0.00000 -0.00000 -0.00000 1.89021 A30 1.91550 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 0.00000 -0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 -0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 0.00000 -0.00000 2.20946 A48 2.11744 0.00000 -0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10784 0.00000 -0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 -0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 -0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 0.00000 -0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 0.00000 3.14468 A85 3.14225 -0.00000 0.00001 -0.00002 -0.00001 3.14223 D1 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D2 -3.14072 0.00000 0.00000 0.00000 0.00001 -3.14071 D3 0.00839 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 -0.00000 -0.00000 0.00000 0.00000 -3.10463 D5 1.18927 0.00000 0.00000 0.00002 0.00002 1.18929 D6 -0.92882 0.00000 0.00001 0.00002 0.00002 -0.92880 D7 -3.03234 0.00000 0.00001 0.00002 0.00002 -3.03232 D8 0.01233 0.00000 -0.00000 0.00000 0.00000 0.01233 D9 3.04807 -0.00000 0.00000 -0.00001 -0.00001 3.04806 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 -0.00000 0.00000 0.00000 3.12939 D12 -3.03822 0.00000 -0.00001 0.00001 0.00001 -3.03821 D13 0.10633 0.00000 -0.00001 0.00002 0.00001 0.10634 D14 -1.58723 0.00000 -0.00000 -0.00000 -0.00001 -1.58724 D15 2.55585 0.00000 -0.00000 -0.00001 -0.00001 2.55584 D16 0.50358 -0.00000 -0.00000 -0.00001 -0.00001 0.50357 D17 1.42503 -0.00000 0.00000 -0.00002 -0.00002 1.42501 D18 -0.71508 -0.00000 0.00000 -0.00002 -0.00002 -0.71510 D19 -2.76735 -0.00000 0.00000 -0.00002 -0.00002 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 -0.00000 -0.00001 -0.00001 3.13277 D28 0.01400 0.00000 -0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 0.00000 0.00000 -0.00000 0.00000 0.88130 D31 3.00776 -0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16145 0.00000 0.00000 -0.00000 -0.00000 -1.16145 D33 3.01113 0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14560 -0.00000 0.00000 -0.00000 0.00000 -1.14560 D35 0.96838 0.00000 0.00000 -0.00000 0.00000 0.96838 D36 -1.17291 0.00000 0.00000 0.00000 0.00001 -1.17290 D37 0.95356 -0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06753 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 -0.00000 -0.00000 0.00000 -0.00000 -1.02053 D40 1.09888 -0.00000 -0.00000 0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 -0.00000 0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 -0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 -0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 -0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 -0.00000 0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 -0.00000 0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 -0.00000 0.00000 -0.00000 -1.05279 D48 -0.04910 0.00000 0.00000 0.00001 0.00001 -0.04909 D49 3.13921 0.00000 -0.00000 0.00001 0.00001 3.13921 D50 2.02707 0.00000 0.00000 0.00001 0.00001 2.02708 D51 -1.06780 0.00000 -0.00000 0.00001 0.00001 -1.06780 D52 -2.15169 0.00000 0.00000 0.00001 0.00001 -2.15168 D53 1.03662 0.00000 0.00000 0.00001 0.00001 1.03663 D54 0.99809 -0.00000 -0.00000 0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 -0.00000 0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 -0.00000 0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 -0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 -0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 -0.00000 0.00000 0.00000 3.07717 D60 3.08378 -0.00000 -0.00000 0.00000 -0.00000 3.08377 D61 -1.10016 -0.00000 -0.00000 0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 -0.00000 0.00000 -0.00000 0.99879 D63 2.33919 -0.00000 -0.00001 -0.00002 -0.00003 2.33915 D64 -0.80058 0.00000 -0.00000 -0.00002 -0.00002 -0.80060 D65 -1.81220 -0.00000 -0.00001 -0.00002 -0.00003 -1.81223 D66 1.33122 -0.00000 -0.00000 -0.00002 -0.00002 1.33120 D67 0.27661 0.00000 -0.00001 -0.00002 -0.00003 0.27659 D68 -2.86315 0.00000 -0.00000 -0.00002 -0.00002 -2.86317 D69 -0.01428 -0.00000 -0.00000 -0.00000 -0.00000 -0.01428 D70 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 -0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 0.00000 -0.00002 0.00001 -0.00001 2.84877 D74 -0.29228 0.00000 -0.00001 0.00001 -0.00000 -0.29228 D75 -0.30746 -0.00000 -0.00001 0.00001 -0.00001 -0.30746 D76 2.83467 0.00000 -0.00001 0.00001 -0.00000 2.83467 D77 3.12862 0.00000 -0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 -0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 -0.00000 0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 -0.00000 -0.00000 -0.00000 0.00313 D83 0.01011 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 -0.00000 0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D94 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 -0.00000 -0.00001 -3.09797 D102 0.02884 -0.00000 -0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 -0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 0.00000 -0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00000 0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 -0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.295364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998053 7.959870 6.679552 2 9 0 -2.064871 10.775458 2.823049 3 9 0 2.419956 9.554928 0.018265 4 8 0 1.044856 8.400304 4.454236 5 7 0 1.092557 11.115117 5.123305 6 7 0 2.056455 10.808949 6.015566 7 7 0 2.800391 12.353834 4.535351 8 7 0 -0.522651 7.364122 6.467371 9 7 0 3.819495 4.317025 11.938808 10 6 0 3.054235 11.580019 5.621922 11 6 0 1.557297 12.026500 4.245359 12 6 0 -0.153849 10.397631 5.125032 13 6 0 -0.095300 9.165688 4.178130 14 6 0 -1.388806 8.304637 4.352356 15 6 0 -1.360939 7.081313 3.429144 16 6 0 -1.512522 7.859439 5.780979 17 6 0 -2.201507 7.289066 8.044138 18 6 0 -0.883913 7.042022 7.755054 19 6 0 3.024889 4.784666 11.230610 20 6 0 0.118505 6.472685 8.662163 21 6 0 -0.083087 6.450260 10.049402 22 6 0 0.864726 5.895779 10.894657 23 6 0 2.044315 5.357267 10.361275 24 6 0 2.261030 5.385442 8.977205 25 6 0 1.304637 5.938958 8.139584 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175281 9.360383 2.002064 28 6 0 1.310889 9.852735 0.711458 29 6 0 0.338011 10.644863 0.116706 30 6 0 -0.807304 10.946597 0.847590 31 6 0 -0.939701 10.451102 2.135425 32 1 0 4.000598 11.588784 6.144559 33 1 0 0.960601 12.413028 3.431090 34 1 0 0.909679 8.007574 5.336198 35 1 0 -2.252717 8.928875 4.106255 36 1 0 -2.738883 7.090524 8.960615 37 1 0 -0.979762 6.890268 10.475559 38 1 0 0.707547 5.883444 11.968452 39 1 0 3.177428 4.970991 8.569302 40 1 0 1.464453 5.958251 7.066823 41 1 0 1.957821 8.757780 2.446328 42 1 0 0.481257 11.014238 -0.893020 43 1 0 -1.600147 11.560972 0.433738 44 1 0 -0.963101 11.069055 4.832433 45 1 0 -0.321222 10.070219 6.152900 46 1 0 -0.468323 6.485587 3.631275 47 1 0 -2.245118 6.457310 3.585024 48 1 0 -1.336905 7.394328 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865283 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635852 4.239402 4.785592 0.000000 5 N 5.395422 3.921212 5.500692 2.796451 0.000000 6 N 5.840050 5.213312 6.137779 3.043461 1.348691 7 N 7.584620 5.393887 5.327539 4.326532 2.190161 8 N 2.554907 5.224628 7.419537 2.753809 4.299462 9 N 9.349280 12.626725 13.095559 8.966081 10.005064 10 C 7.131217 5.889504 5.992018 3.938488 2.076760 11 C 6.573735 4.087563 4.972040 3.668177 1.348107 12 C 4.055700 3.015607 5.780458 2.424082 1.438165 13 C 4.017099 2.882155 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903748 2.437671 3.827574 15 C 3.743949 3.809144 5.661098 2.928891 5.016114 16 C 1.739058 4.190180 7.179689 2.931375 4.221185 17 C 1.716554 6.279600 9.534500 4.965996 5.832734 18 C 2.543372 6.297451 8.779986 4.057151 5.236663 19 C 8.189621 11.510098 12.199920 7.931748 9.005981 20 C 3.981884 7.574711 9.461177 4.720221 5.918147 21 C 4.704449 8.651878 10.794809 6.031651 6.885453 22 C 6.078540 9.876471 11.580329 6.912606 7.784722 23 C 6.764179 10.152196 11.168676 6.719532 7.841876 24 C 6.290059 9.254152 9.882939 5.570074 7.003360 25 C 4.972818 7.937939 8.959632 4.439313 5.994626 26 C 5.247965 2.379054 3.625400 2.349964 2.985554 27 C 6.423165 3.629744 2.350004 2.636648 3.581632 28 C 7.600530 4.087296 1.341356 4.023521 4.594091 29 C 7.836418 3.621489 2.352051 4.934758 5.084930 30 C 6.908813 2.348020 3.611057 4.787692 4.681838 31 C 5.576033 1.357955 4.070969 3.677108 3.674019 32 H 7.901668 6.963034 6.645786 4.664762 3.118336 33 H 6.786314 3.493541 4.684637 4.141966 2.136721 34 H 4.132462 4.777557 5.740702 0.974868 3.120191 35 H 2.848922 2.256496 6.239989 3.357746 4.123700 36 H 2.454828 7.190463 10.613789 6.028238 6.752942 37 H 4.430261 8.650611 11.314305 6.529596 7.126744 38 H 6.783471 10.735758 12.618205 7.931696 8.624075 39 H 7.116257 9.705306 9.731726 5.765572 7.346555 40 H 4.906161 7.326065 7.970649 3.600736 5.523480 41 H 6.566394 4.516082 2.597018 2.234500 3.670412 42 H 8.875731 4.510981 2.592022 5.978582 6.048143 43 H 7.343859 2.557696 4.511990 5.757627 5.426001 44 H 4.149688 2.310351 6.075678 3.361124 2.076646 45 H 3.449110 3.824341 6.738941 2.745950 2.037314 46 H 4.226705 4.648139 5.551293 2.575483 5.108331 47 H 3.521462 4.388564 6.639271 3.918505 5.933089 48 H 4.641977 3.486614 4.936555 3.313429 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326980 6.298614 0.000000 9 N 8.963156 10.974518 7.620738 0.000000 10 C 1.321010 1.357889 5.593093 9.656073 0.000000 11 C 2.205725 1.317773 5.567880 11.123969 2.082089 12 C 2.418198 3.591934 3.337674 9.959356 3.454960 13 C 3.272084 4.321679 2.944298 9.953053 4.222926 14 C 4.572491 5.829138 2.471453 10.029042 5.663969 15 C 5.680091 6.807337 3.164416 10.338886 6.673860 16 C 4.635972 6.352353 1.302427 8.882452 5.892646 17 C 5.885144 7.936148 2.304427 7.762341 7.204320 18 C 5.085403 7.221906 1.375641 6.859405 6.375945 19 C 8.026615 10.107878 6.475113 1.162596 8.811077 20 C 5.437215 7.668833 2.454150 5.392643 6.629210 21 C 6.312499 8.577377 3.722809 4.832255 7.467249 22 C 7.026022 9.267904 4.866386 3.509041 8.056443 23 C 6.971813 9.135918 5.077330 2.592677 7.886955 24 C 6.182846 8.281272 4.238316 3.513035 7.089421 25 C 5.365957 7.508556 2.857687 4.836246 6.420381 26 C 4.015845 4.260443 4.406303 11.285831 4.595147 27 C 4.356950 4.244912 5.177547 11.452781 4.643343 28 C 5.440935 4.805857 6.533422 12.766776 5.489574 29 C 6.146261 5.339318 7.199649 13.853676 6.209654 30 C 5.909995 5.347462 6.670614 13.724926 6.173083 31 C 4.915334 4.834079 5.335647 12.505325 5.420484 32 H 2.098683 2.148337 6.197722 9.299709 1.081124 33 H 3.233185 2.146560 6.075400 12.087175 3.142762 34 H 3.102312 4.806882 1.935239 8.104420 4.176496 35 H 5.074358 6.119506 3.319104 10.931139 6.122871 36 H 6.745018 8.830003 3.347059 7.718435 8.053735 37 H 6.668299 8.912137 4.061904 5.638754 7.862868 38 H 7.843277 10.074568 5.828181 3.484073 8.845131 39 H 6.469923 8.421478 4.882190 3.491917 7.237505 40 H 4.998488 7.006894 2.506870 5.654739 6.018257 41 H 4.117825 4.243294 4.925831 10.643932 4.387660 42 H 7.088861 6.053107 8.276867 14.854369 7.027432 43 H 6.715139 6.067668 7.428276 14.636048 6.970000 44 H 3.253487 3.987830 4.073518 10.907047 4.125938 45 H 2.493579 4.192354 2.731744 9.149945 3.735659 46 H 5.545341 6.777769 2.969547 9.597038 6.505715 47 H 6.583907 7.818521 3.478091 10.542582 7.646845 48 H 6.031345 6.808136 4.165806 11.286730 6.877429 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915491 2.550969 1.532847 0.000000 16 C 5.398732 2.952740 2.506776 1.501489 2.481851 17 C 7.141611 4.730461 4.785795 3.914220 4.695517 18 C 6.566771 4.325519 4.233941 3.664351 4.352309 19 C 10.168172 8.881883 8.869409 8.898387 9.239749 20 C 7.240382 5.290621 5.234933 4.919600 5.472081 21 C 8.214148 6.311590 6.468813 6.131880 6.771924 22 C 9.070753 7.388690 7.531646 7.326848 7.879909 23 C 9.062025 7.593118 7.570556 7.521996 7.913440 24 C 8.184697 6.767046 6.547799 6.575122 6.839270 25 C 7.230975 5.576242 5.297616 5.214803 5.531593 26 C 3.193877 2.500454 1.520115 2.535435 3.005741 27 C 3.505210 3.549000 2.527360 3.634971 3.696367 28 C 4.156252 4.682094 3.803579 4.789687 4.712247 29 C 4.521212 5.038490 4.344063 5.138024 5.153404 30 C 4.278126 4.361751 3.843317 4.427356 4.680957 31 C 3.628871 3.091629 2.556941 3.118300 3.634093 32 H 3.125424 4.440463 5.149235 6.560739 7.512447 33 H 1.080964 2.858892 3.495456 4.821548 5.815216 34 H 4.214393 2.624510 1.921544 2.517782 3.106529 35 H 4.912315 2.756881 2.171564 1.093883 2.160377 36 H 8.065647 5.686040 5.845254 4.953062 5.700525 37 H 8.463624 6.450726 6.754067 6.297727 7.059303 38 H 9.904816 8.243317 8.491573 8.262069 8.867542 39 H 8.432172 7.239394 6.898451 7.053107 7.174362 40 H 6.692752 5.108576 4.589665 4.584206 4.740972 41 H 3.752528 3.784669 2.716769 3.877911 3.845860 42 H 5.346539 6.082805 5.428270 6.192983 6.127209 43 H 4.971381 5.045134 4.692805 5.099407 5.394166 44 H 2.759305 1.091473 2.191802 2.837905 4.246126 45 H 3.315808 1.091662 2.183789 2.738425 4.175334 46 H 5.931438 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508390 2.175933 1.093366 48 H 5.771085 4.235979 2.811632 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035191 2.501107 3.718733 1.401990 22 C 5.971346 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940509 3.758799 2.454027 2.423172 25 C 4.145799 3.758317 2.480799 3.721035 1.401735 26 C 3.851059 6.218786 5.724701 10.231713 6.719553 27 C 4.874147 7.224937 6.535440 10.465386 7.335700 28 C 6.135545 8.525111 7.894904 11.801512 8.721251 29 C 6.577768 8.975227 8.533342 12.848350 9.512102 30 C 5.862269 8.192169 7.935026 12.667368 9.052102 31 C 4.509424 6.819349 6.573064 11.425799 7.716599 32 H 6.665935 7.782164 6.864778 8.550787 6.898075 33 H 5.689770 7.585125 7.137689 11.103410 7.959957 34 H 2.467150 4.186725 3.162298 7.043106 3.747516 35 H 2.120444 4.265972 4.329847 9.786932 5.693141 36 H 3.493606 1.080797 2.212836 6.609911 2.938616 37 H 4.823091 2.750183 2.726419 4.587036 2.160781 38 H 6.864262 5.083169 4.650566 2.668670 3.409652 39 H 6.173614 5.880664 4.631054 2.672180 3.408917 40 H 3.759028 4.020631 2.676386 4.598846 2.149727 41 H 4.895936 7.126893 6.261138 9.699891 6.873233 42 H 7.646578 10.047234 9.614123 13.865787 10.585783 43 H 6.503999 8.748086 8.633399 13.560300 9.826058 44 H 3.391642 5.112437 4.976442 9.815003 6.079746 45 H 2.538713 3.853188 3.471814 8.057088 4.408175 46 H 2.756636 4.808624 4.181852 8.534961 5.065013 47 H 2.706451 4.536233 4.425372 9.435343 5.600383 48 H 3.435117 5.728708 5.403584 10.204557 6.512121 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977721 9.013778 8.973987 7.876660 6.673369 27 C 8.649391 9.548725 9.308952 8.101333 7.027947 28 C 10.035797 10.934080 10.670807 9.443625 8.396115 29 C 10.790295 11.789634 11.654242 10.481792 9.351283 30 C 10.267175 11.368817 11.396603 10.316577 9.094500 31 C 8.909072 10.036487 10.125025 9.094809 7.838777 32 H 7.637324 8.050306 7.774287 7.037857 6.570302 33 H 8.969166 9.909014 9.949154 9.046407 8.012606 34 H 5.062125 5.946273 5.793352 4.686007 3.506300 35 H 6.794985 8.062291 8.387261 7.527017 6.153220 36 H 2.940858 4.260743 5.276837 5.282680 4.283719 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203456 8.986666 8.614950 7.356423 6.386358 42 H 11.869498 12.856710 12.692661 11.500968 10.393477 43 H 10.994628 12.149109 12.260672 11.226607 9.971203 44 H 7.023137 8.176448 8.499246 7.738062 6.511358 45 H 5.323865 6.427805 6.746711 6.049120 4.863913 46 H 6.429775 7.408212 7.271819 6.102348 4.875145 47 H 6.816349 7.963491 8.094870 7.108438 5.797712 48 H 7.826362 8.919511 8.902283 7.776703 6.499638 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571802 5.487117 6.306107 7.116217 7.182353 33 H 2.989779 3.377402 3.751559 3.807777 3.456932 34 H 3.193773 3.607920 4.995379 5.875815 5.633249 35 H 2.757398 4.045366 5.007739 5.056973 4.096256 36 H 7.272935 8.300263 9.595783 10.015754 9.188116 37 H 8.272607 9.085472 10.457579 11.096817 10.448987 38 H 9.987996 10.565830 11.951536 12.777776 12.312752 39 H 8.109186 8.148864 9.437220 10.568893 10.545653 40 H 5.865055 6.108184 7.455284 8.457974 8.289954 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710927 3.937414 4.861368 4.910286 3.989767 45 H 3.451607 4.469097 5.685101 6.099216 5.399132 46 H 3.329087 3.690557 4.798814 5.504721 5.269196 47 H 4.014898 4.757386 5.694864 6.019749 5.451106 48 H 2.667905 3.212604 3.980627 4.301512 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463283 0.000000 33 H 3.023086 4.157388 0.000000 34 H 4.431251 4.799197 4.800006 0.000000 35 H 2.815201 7.094628 4.787544 3.516007 0.000000 36 H 7.817529 8.578177 8.520028 5.223924 5.213512 37 H 9.068571 8.101704 9.159172 5.588505 6.807670 38 H 10.966556 8.792771 10.751095 6.967035 8.935992 39 H 9.400912 7.095926 9.311255 4.981615 8.066605 40 H 7.091146 6.243837 7.425400 2.739080 5.604188 41 H 3.370405 5.085708 3.914721 3.164294 4.529156 42 H 3.392303 7.889447 4.569936 6.930132 6.067627 43 H 2.136291 7.998912 4.033305 6.554387 4.565212 44 H 2.766996 5.160436 2.733250 3.624051 2.602079 45 H 4.082609 4.580856 3.813145 2.537050 3.036790 46 H 4.264396 7.233980 6.100529 2.668726 3.062568 47 H 4.444752 8.478927 6.765419 3.927171 2.525939 48 H 3.092321 7.761381 5.618400 3.761692 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330163 0.000000 38 H 4.730962 2.467679 0.000000 39 H 6.296688 4.959806 4.299663 0.000000 40 H 4.747264 4.296781 4.960289 2.483226 0.000000 41 H 8.202116 8.751317 10.024761 7.301919 5.424919 42 H 11.084176 12.181391 13.848961 11.546675 9.480969 43 H 9.694806 11.092273 13.061754 11.508279 9.207610 44 H 6.001999 7.021923 8.977995 8.264052 6.083242 45 H 4.754674 5.406583 7.239343 6.639403 4.575168 46 H 5.824367 6.875286 8.441194 6.322152 3.977021 47 H 5.435231 7.019120 8.906706 7.513733 5.112035 48 H 6.733174 8.117072 9.917765 8.033313 5.644220 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423491 5.905081 4.471726 0.000000 45 H 4.544800 7.154029 6.047050 1.775758 0.000000 46 H 3.528900 6.471447 6.104491 4.764007 4.385181 47 H 4.924783 6.946336 6.032740 4.946492 4.832025 48 H 3.566280 5.209165 4.607175 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705464031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161846951 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000018 0.000008 -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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000001106 -0.000000898 2 9 0.000000039 -0.000000574 -0.000000478 3 9 0.000001125 0.000001055 0.000000551 4 8 0.000000259 0.000000334 0.000000174 5 7 -0.000000721 0.000000251 0.000000073 6 7 -0.000000876 0.000000414 0.000000684 7 7 -0.000001061 0.000000755 0.000000917 8 7 0.000000087 -0.000000288 -0.000000345 9 7 -0.000000365 0.000000626 0.000000594 10 6 -0.000000925 0.000000937 0.000000894 11 6 -0.000000766 0.000000559 0.000000724 12 6 -0.000000520 -0.000000040 0.000000154 13 6 0.000000074 -0.000000132 -0.000000120 14 6 0.000000351 -0.000000349 -0.000000464 15 6 0.000000925 -0.000000360 -0.000000556 16 6 0.000000200 -0.000000659 -0.000000558 17 6 -0.000000329 -0.000000979 -0.000000710 18 6 -0.000000069 -0.000000597 -0.000000411 19 6 -0.000000348 0.000000307 0.000000190 20 6 -0.000000187 -0.000000338 -0.000000228 21 6 -0.000000522 -0.000000493 -0.000000218 22 6 -0.000000479 -0.000000329 -0.000000105 23 6 -0.000000260 0.000000177 0.000000216 24 6 0.000000101 0.000000314 0.000000360 25 6 0.000000164 0.000000053 0.000000057 26 6 0.000000380 0.000000195 -0.000000042 27 6 0.000000563 0.000000487 0.000000395 28 6 0.000000783 0.000000663 0.000000391 29 6 0.000000679 0.000000460 0.000000101 30 6 0.000000339 0.000000012 0.000000035 31 6 0.000000261 -0.000000121 -0.000000136 32 1 -0.000001111 0.000001055 0.000001174 33 1 -0.000000646 0.000000283 0.000000519 34 1 0.000000176 0.000000227 0.000000059 35 1 0.000000273 -0.000000711 -0.000000607 36 1 -0.000000432 -0.000001230 -0.000000872 37 1 -0.000000778 -0.000000802 -0.000000478 38 1 -0.000000836 -0.000000405 -0.000000164 39 1 0.000000261 0.000000663 0.000000449 40 1 0.000000382 0.000000243 0.000000081 41 1 0.000000656 0.000000772 0.000000398 42 1 0.000000852 0.000000547 0.000000241 43 1 0.000000361 -0.000000209 -0.000000247 44 1 -0.000000582 -0.000000370 -0.000000104 45 1 -0.000000656 -0.000000288 -0.000000032 46 1 0.000001080 -0.000000098 -0.000000374 47 1 0.000001156 -0.000000623 -0.000000824 48 1 0.000001122 -0.000000290 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000036 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 32 34 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 63 64 65 66 67 68 69 70 74 75 76 77 78 79 81 82 83 84 85 86 87 88 90 92 94 95 96 97 98 DE= -4.14D-11 DEPred=-4.30D-11 R= 9.63D-01 Trust test= 9.63D-01 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00200 0.00278 0.00326 0.00354 0.00407 Eigenvalues --- 0.00675 0.00882 0.00945 0.01519 0.01594 Eigenvalues --- 0.01770 0.01887 0.01978 0.02008 0.02083 Eigenvalues --- 0.02113 0.02129 0.02156 0.02162 0.02181 Eigenvalues --- 0.02198 0.02222 0.02235 0.02275 0.02303 Eigenvalues --- 0.02322 0.02339 0.02370 0.02438 0.02569 Eigenvalues --- 0.02635 0.03333 0.03426 0.04376 0.04497 Eigenvalues --- 0.04837 0.04917 0.05321 0.05468 0.05541 Eigenvalues --- 0.05620 0.05710 0.05801 0.06962 0.07277 Eigenvalues --- 0.07740 0.08438 0.08771 0.09118 0.11479 Eigenvalues --- 0.13513 0.14309 0.14802 0.15041 0.15414 Eigenvalues --- 0.15659 0.15725 0.15836 0.15923 0.15960 Eigenvalues --- 0.15995 0.16021 0.16088 0.16806 0.18633 Eigenvalues --- 0.18898 0.19495 0.20197 0.20918 0.21088 Eigenvalues --- 0.21847 0.22011 0.22249 0.22582 0.23030 Eigenvalues --- 0.23404 0.23518 0.23933 0.24209 0.24934 Eigenvalues --- 0.25007 0.25821 0.26457 0.26900 0.27888 Eigenvalues --- 0.28452 0.29448 0.29708 0.30476 0.31129 Eigenvalues --- 0.32674 0.33853 0.35675 0.36508 0.37095 Eigenvalues --- 0.38406 0.39414 0.40664 0.41851 0.42318 Eigenvalues --- 0.43229 0.44481 0.44924 0.45375 0.45912 Eigenvalues --- 0.46481 0.46919 0.47115 0.47701 0.47983 Eigenvalues --- 0.48352 0.48738 0.49171 0.49886 0.49959 Eigenvalues --- 0.50020 0.50694 0.51108 0.51700 0.52525 Eigenvalues --- 0.53408 0.54208 0.54999 0.56409 0.59093 Eigenvalues --- 0.59869 0.60610 0.61526 0.62097 0.62931 Eigenvalues --- 0.64195 0.64698 0.65758 0.66686 0.68820 Eigenvalues --- 0.72381 0.76967 1.34650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.58636065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00085804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 -0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91935 -0.00000 0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 -0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 0.00000 0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03821 0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50357 -0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 0.00000 0.00000 0.00001 0.00001 1.42501 D18 -0.71510 0.00000 0.00000 0.00001 0.00001 -0.71510 D19 -2.76737 0.00000 0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 -0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01400 0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00776 0.00000 0.00000 0.00000 0.00000 3.00777 D32 -1.16145 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14560 -0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99809 0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33915 0.00000 0.00000 0.00001 0.00001 2.33916 D64 -0.80060 0.00000 0.00000 0.00001 0.00001 -0.80060 D65 -1.81223 0.00000 0.00000 0.00001 0.00001 -1.81222 D66 1.33120 0.00000 0.00000 0.00001 0.00001 1.33120 D67 0.27659 0.00000 0.00000 0.00001 0.00001 0.27659 D68 -2.86317 0.00000 0.00000 0.00001 0.00001 -2.86317 D69 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84877 0.00000 0.00000 0.00001 0.00001 2.84878 D74 -0.29228 0.00000 0.00000 0.00001 0.00001 -0.29227 D75 -0.30746 0.00000 0.00000 0.00002 0.00002 -0.30745 D76 2.83467 0.00000 0.00000 0.00002 0.00002 2.83469 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 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=-3.909784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998057 7.959862 6.679549 2 9 0 -2.064867 10.775465 2.823055 3 9 0 2.419949 9.554920 0.018260 4 8 0 1.044854 8.400297 4.454233 5 7 0 1.092565 11.115112 5.123302 6 7 0 2.056468 10.808941 6.015557 7 7 0 2.800396 12.353832 4.535344 8 7 0 -0.522652 7.364123 6.467372 9 7 0 3.819497 4.317042 11.938815 10 6 0 3.054245 11.580013 5.621912 11 6 0 1.557301 12.026499 4.245358 12 6 0 -0.153842 10.397628 5.125034 13 6 0 -0.095300 9.165685 4.178130 14 6 0 -1.388808 8.304639 4.352357 15 6 0 -1.360947 7.081316 3.429144 16 6 0 -1.512523 7.859439 5.780979 17 6 0 -2.201511 7.289058 8.044136 18 6 0 -0.883915 7.042020 7.755054 19 6 0 3.024891 4.784677 11.230615 20 6 0 0.118503 6.472685 8.662164 21 6 0 -0.083100 6.450240 10.049402 22 6 0 0.864715 5.895763 10.894657 23 6 0 2.044316 5.357273 10.361279 24 6 0 2.261040 5.385467 8.977211 25 6 0 1.304646 5.938979 8.139589 26 6 0 0.032413 9.655123 2.744641 27 6 0 1.175278 9.360378 2.002061 28 6 0 1.310885 9.852732 0.711456 29 6 0 0.338009 10.644865 0.116707 30 6 0 -0.807302 10.946603 0.847594 31 6 0 -0.939699 10.451106 2.135428 32 1 0 4.000611 11.588775 6.144543 33 1 0 0.960601 12.413029 3.431093 34 1 0 0.909679 8.007570 5.336196 35 1 0 -2.252716 8.928881 4.106258 36 1 0 -2.738889 7.090513 8.960611 37 1 0 -0.979785 6.890230 10.475557 38 1 0 0.707527 5.883413 11.968451 39 1 0 3.177447 4.971034 8.569310 40 1 0 1.464470 5.958287 7.066829 41 1 0 1.957816 8.757771 2.446323 42 1 0 0.481255 11.014240 -0.893018 43 1 0 -1.600144 11.560982 0.433744 44 1 0 -0.963094 11.069053 4.832440 45 1 0 -0.321211 10.070214 6.152902 46 1 0 -0.468332 6.485587 3.631272 47 1 0 -2.245128 6.457317 3.585025 48 1 0 -1.336914 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635855 4.239402 4.785592 0.000000 5 N 5.395433 3.921208 5.500691 2.796452 0.000000 6 N 5.840065 5.213309 6.137774 3.043461 1.348691 7 N 7.584632 5.393881 5.327542 4.326539 2.190161 8 N 2.554908 5.224627 7.419538 2.753809 4.299461 9 N 9.349281 12.626720 13.095562 8.966080 10.005055 10 C 7.131231 5.889500 5.992016 3.938492 2.076760 11 C 6.573744 4.087558 4.972045 3.668183 1.348107 12 C 4.055709 3.015607 5.780458 2.424082 1.438165 13 C 4.017102 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903748 2.437671 3.827574 15 C 3.743943 3.809145 5.661097 2.928891 5.016114 16 C 1.739059 4.190180 7.179688 2.931375 4.221188 17 C 1.716554 6.279601 9.534501 4.965999 5.832743 18 C 2.543372 6.297451 8.779988 4.057154 5.236667 19 C 8.189622 11.510093 12.199922 7.931747 9.005974 20 C 3.981884 7.574709 9.461179 4.720223 5.918148 21 C 4.704449 8.651882 10.794818 6.031660 6.885469 22 C 6.078540 9.876473 11.580337 6.912613 7.784733 23 C 6.764180 10.152192 11.168679 6.719532 7.841871 24 C 6.290061 9.254144 9.882934 5.570066 7.003340 25 C 4.972820 7.937931 8.959627 4.439305 5.994607 26 C 5.247967 2.379054 3.625400 2.349964 2.985551 27 C 6.423166 3.629744 2.350005 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594089 29 C 7.836420 3.621489 2.352051 4.934758 5.084926 30 C 6.908815 2.348020 3.611057 4.787692 4.681834 31 C 5.576035 1.357955 4.070969 3.677108 3.674016 32 H 7.901683 6.963030 6.645782 4.664766 3.118336 33 H 6.786320 3.493534 4.684647 4.141972 2.136721 34 H 4.132465 4.777556 5.740702 0.974868 3.120190 35 H 2.848922 2.256496 6.239989 3.357746 4.123699 36 H 2.454828 7.190464 10.613791 6.028241 6.752953 37 H 4.430261 8.650621 11.314320 6.529611 7.126773 38 H 6.783471 10.735763 12.618218 7.931707 8.624094 39 H 7.116259 9.705294 9.731715 5.765558 7.346523 40 H 4.906164 7.326053 7.970636 3.600716 5.523446 41 H 6.566395 4.516082 2.597018 2.234500 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048139 43 H 7.343862 2.557696 4.511990 5.757627 5.425996 44 H 4.149694 2.310352 6.075682 3.361124 2.076646 45 H 3.449123 3.824343 6.738941 2.745948 2.037315 46 H 4.226699 4.648138 5.551291 2.575483 5.108332 47 H 3.521452 4.388565 6.639269 3.918504 5.933089 48 H 4.641972 3.486614 4.936554 3.313430 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326981 6.298616 0.000000 9 N 8.963147 10.974513 7.620738 0.000000 10 C 1.321011 1.357889 5.593096 9.656067 0.000000 11 C 2.205725 1.317772 5.567881 11.123963 2.082089 12 C 2.418198 3.591934 3.337670 9.959345 3.454960 13 C 3.272084 4.321681 2.944297 9.953050 4.222928 14 C 4.572492 5.829140 2.471454 10.029043 5.663971 15 C 5.680092 6.807340 3.164420 10.338894 6.673862 16 C 4.635977 6.352357 1.302427 8.882452 5.892652 17 C 5.885159 7.936159 2.304427 7.762342 7.204335 18 C 5.085411 7.221913 1.375641 6.859406 6.375954 19 C 8.026607 10.107876 6.475113 1.162596 8.811073 20 C 5.437219 7.668838 2.454150 5.392643 6.629217 21 C 6.312521 8.577399 3.722811 4.832254 7.467274 22 C 7.026038 9.267922 4.866387 3.509040 8.056463 23 C 6.971809 9.135918 5.077330 2.592676 7.886954 24 C 6.182823 8.281255 4.238315 3.513036 7.089401 25 C 5.365936 7.508540 2.857685 4.836246 6.420363 26 C 4.015842 4.260443 4.406303 11.285830 4.595145 27 C 4.356946 4.244915 5.177548 11.452782 4.643341 28 C 5.440930 4.805858 6.533422 12.766777 5.489570 29 C 6.146255 5.339314 7.199649 13.853676 6.209647 30 C 5.909989 5.347455 6.670614 13.724924 6.173076 31 C 4.915329 4.834074 5.335647 12.505322 5.420479 32 H 2.098683 2.148337 6.197727 9.299704 1.081124 33 H 3.233184 2.146560 6.075400 12.087168 3.142762 34 H 3.102311 4.806887 1.935240 8.104419 4.176499 35 H 5.074359 6.119505 3.319103 10.931138 6.122871 36 H 6.745035 8.830016 3.347059 7.718437 8.053752 37 H 6.668338 8.912174 4.061907 5.638753 7.862909 38 H 7.843304 10.074596 5.828183 3.484072 8.845162 39 H 6.469884 8.421446 4.882188 3.491919 7.237467 40 H 4.998447 7.006861 2.506867 5.654740 6.018220 41 H 4.117822 4.243301 4.925831 10.643934 4.387661 42 H 7.088855 6.053102 8.276867 14.854369 7.027424 43 H 6.715133 6.067658 7.428275 14.636045 6.969991 44 H 3.253487 3.987828 4.073512 10.907035 4.125938 45 H 2.493579 4.192354 2.731738 9.149931 3.735659 46 H 5.545342 6.777774 2.969552 9.597048 6.505719 47 H 6.583908 7.818523 3.478095 10.542593 7.646848 48 H 6.031345 6.808137 4.165809 11.286738 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304521 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550968 1.532847 0.000000 16 C 5.398735 2.952741 2.506776 1.501489 2.481850 17 C 7.141619 4.730466 4.785798 3.914220 4.695514 18 C 6.566776 4.325520 4.233942 3.664351 4.352311 19 C 10.168167 8.881874 8.869407 8.898387 9.239756 20 C 7.240385 5.290618 5.234933 4.919601 5.472084 21 C 8.214165 6.311598 6.468820 6.131883 6.771925 22 C 9.070766 7.388694 7.531651 7.326851 7.879912 23 C 9.062022 7.593111 7.570554 7.521997 7.913447 24 C 8.184680 6.767028 6.547791 6.575122 6.839280 25 C 7.230959 5.576224 5.297607 5.214802 5.531602 26 C 3.193878 2.500454 1.520115 2.535434 3.005741 27 C 3.505214 3.549001 2.527359 3.634971 3.696366 28 C 4.156254 4.682094 3.803579 4.789687 4.712246 29 C 4.521210 5.038490 4.344063 5.138024 5.153403 30 C 4.278121 4.361751 3.843316 4.427356 4.680957 31 C 3.628867 3.091629 2.556941 3.118300 3.634093 32 H 3.125424 4.440463 5.149236 6.560741 7.512449 33 H 1.080964 2.858892 3.495459 4.821548 5.815217 34 H 4.214396 2.624507 1.921544 2.517783 3.106532 35 H 4.912313 2.756881 2.171564 1.093883 2.160377 36 H 8.065656 5.686046 5.845257 4.953062 5.700521 37 H 8.463654 6.450746 6.754081 6.297732 7.059302 38 H 9.904837 8.243327 8.491581 8.262072 8.867543 39 H 8.432142 7.239368 6.898437 7.053106 7.174373 40 H 6.692721 5.108547 4.589648 4.584204 4.740985 41 H 3.752535 3.784669 2.716769 3.877910 3.845859 42 H 5.346537 6.082805 5.428270 6.192983 6.127208 43 H 4.971374 5.045134 4.692805 5.099408 5.394167 44 H 2.759304 1.091473 2.191802 2.837904 4.246125 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931441 4.199320 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508389 2.175933 1.093366 48 H 5.771087 4.235979 2.811632 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315939 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940512 3.758800 2.454027 2.423172 25 C 4.145799 3.758320 2.480800 3.721035 1.401735 26 C 3.851059 6.218788 5.724702 10.231712 6.719554 27 C 4.874147 7.224938 6.535441 10.465386 7.335701 28 C 6.135545 8.525113 7.894906 11.801513 8.721253 29 C 6.577769 8.975228 8.533343 12.848349 9.512103 30 C 5.862269 8.192170 7.935026 12.667366 9.052102 31 C 4.509424 6.819350 6.573065 11.425796 7.716599 32 H 6.665941 7.782181 6.864789 8.550784 6.898084 33 H 5.689771 7.585130 7.137691 11.103405 7.959958 34 H 2.467151 4.186729 3.162300 7.043106 3.747518 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493605 1.080797 2.212836 6.609913 2.938617 37 H 4.823094 2.750180 2.726420 4.587035 2.160781 38 H 6.864263 5.083168 4.650566 2.668670 3.409652 39 H 6.173613 5.880667 4.631054 2.672180 3.408917 40 H 3.759026 4.020635 2.676387 4.598846 2.149727 41 H 4.895936 7.126895 6.261140 9.699892 6.873236 42 H 7.646579 10.047235 9.614125 13.865786 10.585784 43 H 6.504000 8.748087 8.633399 13.560297 9.826057 44 H 3.391640 5.112439 4.976439 9.814992 6.079741 45 H 2.538715 3.853196 3.471813 8.057075 4.408169 46 H 2.756637 4.808622 4.181855 8.534970 5.065019 47 H 2.706450 4.536228 4.425373 9.435352 5.600386 48 H 3.435117 5.728705 5.403586 10.204564 6.512125 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977728 9.013783 8.973987 7.876653 6.673362 27 C 8.649399 9.548732 9.308952 8.101327 7.027941 28 C 10.035805 10.934088 10.670808 9.443620 8.396110 29 C 10.790303 11.789640 11.654242 10.481786 9.351276 30 C 10.267181 11.368822 11.396601 10.316570 9.094493 31 C 8.909078 10.036491 10.125023 9.094801 7.838770 32 H 7.637353 8.050331 7.774289 7.037836 6.570284 33 H 8.969180 9.909024 9.949151 9.046391 8.012592 34 H 5.062133 5.946280 5.793352 4.685999 3.506291 35 H 6.794987 8.062291 8.387261 7.527015 6.153218 36 H 2.940855 4.260742 5.276839 5.282684 4.283723 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203465 8.986674 8.614952 7.356417 6.386352 42 H 11.869505 12.856716 12.692661 11.500963 10.393471 43 H 10.994634 12.149113 12.260670 11.226599 9.971196 44 H 7.023142 8.176448 8.499236 7.738044 6.511339 45 H 5.323872 6.427807 6.746700 6.049098 4.863891 46 H 6.429778 7.408217 7.271828 6.102360 4.875157 47 H 6.816347 7.963491 8.094877 7.108451 5.797725 48 H 7.826364 8.919514 8.902289 7.776711 6.499645 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571799 5.487114 6.306101 7.116209 7.182346 33 H 2.989782 3.377410 3.751566 3.807779 3.456928 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272937 8.300265 9.595785 10.015755 9.188117 37 H 8.272620 9.085486 10.457593 11.096830 10.448999 38 H 9.988005 10.565841 11.951547 12.777785 12.312760 39 H 8.109174 8.148851 9.437208 10.568881 10.545641 40 H 5.865040 6.108169 7.455271 8.457962 8.289942 41 H 2.145091 1.082991 2.151098 3.407639 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937416 4.861371 4.910289 3.989769 45 H 3.451607 4.469097 5.685101 6.099217 5.399133 46 H 3.329087 3.690556 4.798813 5.504720 5.269196 47 H 4.014898 4.757385 5.694863 6.019749 5.451106 48 H 2.667905 3.212603 3.980626 4.301512 3.905586 31 32 33 34 35 31 C 0.000000 32 H 6.463278 0.000000 33 H 3.023083 4.157388 0.000000 34 H 4.431250 4.799200 4.800008 0.000000 35 H 2.815201 7.094628 4.787541 3.516007 0.000000 36 H 7.817531 8.578197 8.520034 5.223927 5.213511 37 H 9.068583 8.101750 9.159197 5.588519 6.807673 38 H 10.966563 8.792807 10.751113 6.967044 8.935994 39 H 9.400900 7.095885 9.311228 4.981601 8.066601 40 H 7.091133 6.243799 7.425373 2.739059 5.604185 41 H 3.370405 5.085708 3.914731 3.164295 4.529155 42 H 3.392303 7.889438 4.569937 6.930132 6.067627 43 H 2.136291 7.998903 4.033298 6.554386 4.565213 44 H 2.766998 5.160436 2.733248 3.624048 2.602077 45 H 4.082610 4.580856 3.813145 2.537044 3.036792 46 H 4.264396 7.233984 6.100532 2.668729 3.062568 47 H 4.444753 8.478930 6.765420 3.927173 2.525940 48 H 3.092322 7.761382 5.618401 3.761695 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330155 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296693 4.959805 4.299663 0.000000 40 H 4.747270 4.296781 4.960289 2.483225 0.000000 41 H 8.202118 8.751332 10.024773 7.301907 5.424904 42 H 11.084177 12.181404 13.848970 11.546664 9.480957 43 H 9.694807 11.092284 13.061760 11.508267 9.207598 44 H 6.002002 7.021938 8.978001 8.264026 6.083215 45 H 4.754683 5.406604 7.239351 6.639372 4.575135 46 H 5.824364 6.875286 8.441197 6.322167 3.977037 47 H 5.435225 7.019113 8.906704 7.513751 5.112055 48 H 6.733170 8.117072 9.917767 8.033323 5.644231 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905084 4.471727 0.000000 45 H 4.544799 7.154029 6.047051 1.775758 0.000000 46 H 3.528898 6.471446 6.104491 4.764006 4.385181 47 H 4.924781 6.946336 6.032741 4.946491 4.832026 48 H 3.566279 5.209165 4.607176 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704425435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2160808488 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000004 -0.000006 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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000001081 -0.000000865 2 9 -0.000000019 -0.000000524 -0.000000423 3 9 0.000001053 0.000001087 0.000000616 4 8 0.000000288 0.000000267 0.000000257 5 7 -0.000000636 0.000000209 0.000000459 6 7 -0.000000816 0.000000566 0.000000606 7 7 -0.000000936 0.000000851 0.000000931 8 7 0.000000106 -0.000000285 -0.000000268 9 7 -0.000000222 0.000000488 0.000000649 10 6 -0.000000994 0.000000711 0.000001004 11 6 -0.000000889 0.000000495 0.000000531 12 6 -0.000000497 -0.000000169 -0.000000014 13 6 0.000000098 0.000000047 -0.000000043 14 6 0.000000357 -0.000000430 -0.000000397 15 6 0.000000951 -0.000000402 -0.000000546 16 6 0.000000074 -0.000000654 -0.000000605 17 6 -0.000000227 -0.000001066 -0.000000714 18 6 -0.000000154 -0.000000575 -0.000000396 19 6 -0.000000325 0.000000373 0.000000354 20 6 -0.000000169 -0.000000333 -0.000000187 21 6 -0.000000553 -0.000000469 -0.000000393 22 6 -0.000000685 -0.000000199 -0.000000039 23 6 -0.000000253 0.000000139 0.000000190 24 6 0.000000050 0.000000325 0.000000066 25 6 0.000000019 0.000000143 0.000000069 26 6 0.000000343 0.000000092 0.000000046 27 6 0.000000613 0.000000574 0.000000288 28 6 0.000000804 0.000000667 0.000000342 29 6 0.000000686 0.000000425 0.000000172 30 6 0.000000449 0.000000026 -0.000000125 31 6 0.000000213 -0.000000139 -0.000000128 32 1 -0.000001097 0.000001083 0.000001183 33 1 -0.000000703 0.000000362 0.000000414 34 1 0.000000217 0.000000183 0.000000019 35 1 0.000000215 -0.000000684 -0.000000643 36 1 -0.000000418 -0.000001217 -0.000000911 37 1 -0.000000721 -0.000000788 -0.000000461 38 1 -0.000000811 -0.000000401 -0.000000054 39 1 0.000000354 0.000000583 0.000000433 40 1 0.000000383 0.000000204 0.000000082 41 1 0.000000714 0.000000715 0.000000446 42 1 0.000000832 0.000000560 0.000000211 43 1 0.000000311 -0.000000189 -0.000000262 44 1 -0.000000645 -0.000000334 -0.000000120 45 1 -0.000000650 -0.000000231 -0.000000054 46 1 0.000001097 -0.000000094 -0.000000358 47 1 0.000001111 -0.000000645 -0.000000816 48 1 0.000001121 -0.000000263 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000038 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 38 39 40 41 42 43 44 45 46 47 48 49 51 52 54 55 56 57 58 59 63 64 65 66 67 68 69 70 75 76 77 78 79 80 81 82 83 84 85 86 87 90 92 94 95 96 97 98 99 DE= 2.09D-11 DEPred=-3.91D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00009 0.00287 0.00333 0.00390 0.00442 Eigenvalues --- 0.00688 0.00784 0.00991 0.01376 0.01535 Eigenvalues --- 0.01662 0.01816 0.01884 0.02025 0.02047 Eigenvalues --- 0.02115 0.02137 0.02161 0.02166 0.02172 Eigenvalues --- 0.02197 0.02209 0.02218 0.02276 0.02318 Eigenvalues --- 0.02323 0.02358 0.02359 0.02438 0.02517 Eigenvalues --- 0.02581 0.02723 0.03558 0.04085 0.04590 Eigenvalues --- 0.04967 0.05147 0.05277 0.05394 0.05544 Eigenvalues --- 0.05636 0.05676 0.05759 0.06935 0.07106 Eigenvalues --- 0.07674 0.08293 0.08736 0.09140 0.11545 Eigenvalues --- 0.12967 0.14536 0.14872 0.15053 0.15311 Eigenvalues --- 0.15624 0.15690 0.15873 0.15887 0.15934 Eigenvalues --- 0.15983 0.16019 0.16108 0.16574 0.17863 Eigenvalues --- 0.18512 0.18942 0.19784 0.20043 0.21134 Eigenvalues --- 0.21792 0.22067 0.22103 0.22577 0.22747 Eigenvalues --- 0.23100 0.23441 0.24044 0.24222 0.24928 Eigenvalues --- 0.25144 0.25335 0.26379 0.26501 0.27719 Eigenvalues --- 0.28155 0.29572 0.29707 0.30371 0.30840 Eigenvalues --- 0.32247 0.32896 0.34723 0.36103 0.36836 Eigenvalues --- 0.37804 0.38307 0.39973 0.40862 0.42024 Eigenvalues --- 0.43482 0.43895 0.44555 0.45279 0.45911 Eigenvalues --- 0.46158 0.46715 0.46955 0.47199 0.47823 Eigenvalues --- 0.48350 0.48655 0.49286 0.49859 0.50001 Eigenvalues --- 0.50085 0.50463 0.50650 0.51412 0.51867 Eigenvalues --- 0.52003 0.53979 0.54322 0.55109 0.58481 Eigenvalues --- 0.59705 0.60130 0.61095 0.62028 0.62866 Eigenvalues --- 0.62973 0.64701 0.65624 0.66586 0.68488 Eigenvalues --- 0.72394 0.76945 1.35063 Eigenvalue 1 is 8.78D-05 Eigenvector: D61 D62 D9 D60 D58 1 -0.24091 -0.23414 -0.22433 -0.21913 -0.21310 D55 D59 D56 D12 D13 1 -0.20878 -0.20632 -0.20201 0.20086 0.19482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.89569365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS 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)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 -0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93038 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 0.00000 0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 -0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 -0.00000 0.00000 0.00000 0.00000 3.04807 D10 -0.01516 0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10633 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 -0.00000 0.00000 -0.00000 -0.00000 -1.58724 D15 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 D16 0.50357 -0.00000 0.00000 -0.00000 -0.00000 0.50357 D17 1.42501 -0.00000 0.00000 0.00000 0.00000 1.42501 D18 -0.71510 -0.00000 0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 0.00000 0.00000 -2.76736 D20 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 -0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00777 -0.00000 0.00000 0.00000 0.00000 3.00777 D32 -1.16144 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96839 D36 -1.17290 -0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 -0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 -0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10017 -0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00001 -0.00001 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00001 -0.00001 -0.80060 D65 -1.81222 -0.00000 0.00000 -0.00001 -0.00001 -1.81223 D66 1.33120 -0.00000 0.00000 -0.00001 -0.00001 1.33120 D67 0.27659 -0.00000 0.00000 -0.00001 -0.00001 0.27659 D68 -2.86317 0.00000 0.00000 -0.00001 -0.00001 -2.86317 D69 -0.01428 0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 -0.00001 -0.00001 2.84877 D74 -0.29227 -0.00000 0.00000 -0.00001 -0.00001 -0.29227 D75 -0.30745 -0.00000 0.00000 -0.00001 -0.00001 -0.30746 D76 2.83469 -0.00000 0.00000 -0.00001 -0.00001 2.83468 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13114 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.453241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998053 7.959868 6.679551 2 9 0 -2.064869 10.775461 2.823052 3 9 0 2.419954 9.554927 0.018263 4 8 0 1.044855 8.400299 4.454233 5 7 0 1.092561 11.115113 5.123302 6 7 0 2.056464 10.808944 6.015558 7 7 0 2.800388 12.353839 4.535346 8 7 0 -0.522651 7.364119 6.467370 9 7 0 3.819494 4.317034 11.938815 10 6 0 3.054239 11.580021 5.621914 11 6 0 1.557294 12.026502 4.245359 12 6 0 -0.153845 10.397626 5.125034 13 6 0 -0.095299 9.165685 4.178129 14 6 0 -1.388807 8.304636 4.352356 15 6 0 -1.360943 7.081313 3.429143 16 6 0 -1.512521 7.859437 5.780978 17 6 0 -2.201507 7.289064 8.044137 18 6 0 -0.883913 7.042020 7.755054 19 6 0 3.024888 4.784671 11.230615 20 6 0 0.118504 6.472683 8.662163 21 6 0 -0.083092 6.450254 10.049402 22 6 0 0.864721 5.895775 10.894658 23 6 0 2.044314 5.357268 10.361279 24 6 0 2.261032 5.385447 8.977209 25 6 0 1.304639 5.938961 8.139587 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175280 9.360381 2.002062 28 6 0 1.310888 9.852736 0.711457 29 6 0 0.338011 10.644867 0.116708 30 6 0 -0.807303 10.946602 0.847594 31 6 0 -0.939700 10.451104 2.135427 32 1 0 4.000604 11.588786 6.144547 33 1 0 0.960594 12.413030 3.431092 34 1 0 0.909679 8.007569 5.336195 35 1 0 -2.252716 8.928876 4.106256 36 1 0 -2.738883 7.090523 8.960614 37 1 0 -0.979770 6.890258 10.475557 38 1 0 0.707540 5.883438 11.968452 39 1 0 3.177433 4.971001 8.569308 40 1 0 1.464458 5.958258 7.066826 41 1 0 1.957819 8.757776 2.446325 42 1 0 0.481257 11.014243 -0.893017 43 1 0 -1.600145 11.560979 0.433743 44 1 0 -0.963098 11.069051 4.832440 45 1 0 -0.321213 10.070212 6.152902 46 1 0 -0.468328 6.485585 3.631273 47 1 0 -2.245123 6.457313 3.585022 48 1 0 -1.336908 7.394329 2.382028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865283 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395425 3.921208 5.500689 2.796452 0.000000 6 N 5.840057 5.213309 6.137771 3.043462 1.348691 7 N 7.584623 5.393881 5.327540 4.326540 2.190161 8 N 2.554908 5.224628 7.419538 2.753810 4.299464 9 N 9.349281 12.626723 13.095565 8.966083 10.005062 10 C 7.131223 5.889500 5.992014 3.938494 2.076760 11 C 6.573735 4.087557 4.972042 3.668184 1.348106 12 C 4.055701 3.015608 5.780458 2.424082 1.438165 13 C 4.017099 2.882155 4.876730 1.400715 2.470756 14 C 2.850329 2.983421 5.903749 2.437671 3.827574 15 C 3.743947 3.809145 5.661100 2.928890 5.016114 16 C 1.739059 4.190180 7.179689 2.931375 4.221187 17 C 1.716554 6.279598 9.534500 4.965997 5.832736 18 C 2.543372 6.297450 8.779987 4.057153 5.236664 19 C 8.189621 11.510096 12.199924 7.931750 9.005979 20 C 3.981884 7.574710 9.461179 4.720223 5.918148 21 C 4.704448 8.651877 10.794813 6.031654 6.885458 22 C 6.078539 9.876470 11.580333 6.912609 7.784726 23 C 6.764179 10.152194 11.168680 6.719534 7.841875 24 C 6.290060 9.254151 9.882942 5.570074 7.003356 25 C 4.972820 7.937938 8.959634 4.439313 5.994622 26 C 5.247965 2.379053 3.625400 2.349964 2.985550 27 C 6.423165 3.629744 2.350005 2.636647 3.581629 28 C 7.600531 4.087296 1.341356 4.023520 4.594087 29 C 7.836418 3.621489 2.352052 4.934758 5.084925 30 C 6.908813 2.348020 3.611057 4.787692 4.681833 31 C 5.576032 1.357955 4.070969 3.677108 3.674015 32 H 7.901676 6.963030 6.645780 4.664768 3.118336 33 H 6.786311 3.493533 4.684644 4.141971 2.136721 34 H 4.132463 4.777556 5.740701 0.974867 3.120192 35 H 2.848921 2.256496 6.239990 3.357746 4.123699 36 H 2.454828 7.190461 10.613790 6.028239 6.752944 37 H 4.430260 8.650611 11.314309 6.529600 7.126752 38 H 6.783470 10.735757 12.618211 7.931700 8.624080 39 H 7.116259 9.705304 9.731728 5.765571 7.346547 40 H 4.906163 7.326064 7.970649 3.600733 5.523473 41 H 6.566394 4.516082 2.597019 2.234499 3.670410 42 H 8.875731 4.510981 2.592022 5.978581 6.048137 43 H 7.343859 2.557696 4.511990 5.757626 5.425995 44 H 4.149684 2.310353 6.075682 3.361124 2.076646 45 H 3.449114 3.824344 6.738940 2.745948 2.037315 46 H 4.226703 4.648139 5.551295 2.575483 5.108332 47 H 3.521461 4.388564 6.639272 3.918504 5.933089 48 H 4.641976 3.486614 4.936555 3.313428 5.221220 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.326985 6.298620 0.000000 9 N 8.963155 10.974523 7.620739 0.000000 10 C 1.321011 1.357890 5.593100 9.656077 0.000000 11 C 2.205725 1.317772 5.567883 11.123970 2.082089 12 C 2.418197 3.591934 3.337672 9.959349 3.454960 13 C 3.272083 4.321682 2.944299 9.953053 4.222928 14 C 4.572493 5.829140 2.471454 10.029044 5.663972 15 C 5.680092 6.807340 3.164417 10.338892 6.673863 16 C 4.635976 6.352356 1.302427 8.882453 5.892652 17 C 5.885152 7.936152 2.304427 7.762341 7.204328 18 C 5.085409 7.221912 1.375641 6.859405 6.375953 19 C 8.026615 10.107885 6.475114 1.162596 8.811083 20 C 5.437221 7.668840 2.454150 5.392643 6.629219 21 C 6.312510 8.577387 3.722810 4.832254 7.467262 22 C 7.026031 9.267914 4.866386 3.509041 8.056455 23 C 6.971815 9.135925 5.077330 2.592676 7.886962 24 C 6.182843 8.281276 4.238316 3.513036 7.089423 25 C 5.365955 7.508559 2.857687 4.836246 6.420384 26 C 4.015841 4.260443 4.406304 11.285833 4.595145 27 C 4.356945 4.244914 5.177548 11.452785 4.643341 28 C 5.440928 4.805856 6.533423 12.766780 5.489569 29 C 6.146253 5.339312 7.199650 13.853679 6.209646 30 C 5.909988 5.347454 6.670614 13.724926 6.173075 31 C 4.915329 4.834073 5.335648 12.505325 5.420478 32 H 2.098684 2.148337 6.197731 9.299716 1.081124 33 H 3.233184 2.146560 6.075401 12.087175 3.142762 34 H 3.102314 4.806891 1.935240 8.104422 4.176504 35 H 5.074359 6.119505 3.319104 10.931139 6.122872 36 H 6.745025 8.830006 3.347059 7.718434 8.053743 37 H 6.668314 8.912150 4.061904 5.638753 7.862884 38 H 7.843288 10.074580 5.828181 3.484072 8.845146 39 H 6.469915 8.421478 4.882190 3.491919 7.237503 40 H 4.998480 7.006893 2.506870 5.654740 6.018255 41 H 4.117820 4.243300 4.925831 10.643937 4.387660 42 H 7.088853 6.053100 8.276868 14.854372 7.027423 43 H 6.715132 6.067657 7.428276 14.636048 6.969991 44 H 3.253487 3.987828 4.073513 10.907038 4.125937 45 H 2.493579 4.192354 2.731741 9.149934 3.735659 46 H 5.545342 6.777776 2.969548 9.597045 6.505721 47 H 6.583908 7.818524 3.478093 10.542591 7.646849 48 H 6.031344 6.808137 4.165807 11.286736 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304521 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799759 3.915490 2.550968 1.532846 0.000000 16 C 5.398733 2.952739 2.506776 1.501489 2.481851 17 C 7.141612 4.730459 4.785795 3.914220 4.695517 18 C 6.566773 4.325517 4.233941 3.664351 4.352310 19 C 10.168174 8.881877 8.869409 8.898388 9.239754 20 C 7.240385 5.290618 5.234934 4.919601 5.472083 21 C 8.214154 6.311589 6.468814 6.131880 6.771925 22 C 9.070758 7.388688 7.531647 7.326849 7.879911 23 C 9.062027 7.593113 7.570556 7.521998 7.913445 24 C 8.184697 6.767039 6.547798 6.575124 6.839277 25 C 7.230975 5.576235 5.297615 5.214805 5.531598 26 C 3.193877 2.500454 1.520115 2.535435 3.005742 27 C 3.505212 3.549000 2.527359 3.634971 3.696368 28 C 4.156252 4.682094 3.803579 4.789688 4.712248 29 C 4.521208 5.038489 4.344062 5.138024 5.153405 30 C 4.278120 4.361751 3.843316 4.427357 4.680958 31 C 3.628865 3.091630 2.556941 3.118300 3.634094 32 H 3.125424 4.440463 5.149237 6.560742 7.512451 33 H 1.080964 2.858892 3.495457 4.821546 5.815216 34 H 4.214398 2.624508 1.921544 2.517782 3.106529 35 H 4.912312 2.756882 2.171564 1.093883 2.160378 36 H 8.065647 5.686039 5.845254 4.953062 5.700525 37 H 8.463632 6.450728 6.754070 6.297728 7.059303 38 H 9.904822 8.243316 8.491574 8.262070 8.867544 39 H 8.432169 7.239385 6.898449 7.053109 7.174369 40 H 6.692749 5.108567 4.589663 4.584208 4.740980 41 H 3.752533 3.784668 2.716768 3.877911 3.845860 42 H 5.346534 6.082804 5.428270 6.192984 6.127210 43 H 4.971373 5.045135 4.692805 5.099408 5.394167 44 H 2.759303 1.091473 2.191802 2.837903 4.246124 45 H 3.315808 1.091662 2.183789 2.738426 4.175334 46 H 5.931442 4.199320 2.760641 2.162450 1.092021 47 H 6.775713 4.719232 3.508389 2.175932 1.093366 48 H 5.771086 4.235978 2.811632 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729219 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035189 2.501107 3.718733 1.401990 22 C 5.971346 4.412311 3.772097 2.452293 2.423571 23 C 6.315939 5.208453 4.266768 1.430084 2.799980 24 C 5.529577 4.940510 3.758800 2.454027 2.423172 25 C 4.145800 3.758318 2.480800 3.721035 1.401735 26 C 3.851059 6.218786 5.724701 10.231715 6.719554 27 C 4.874147 7.224937 6.535441 10.465389 7.335701 28 C 6.135546 8.525112 7.894905 11.801516 8.721253 29 C 6.577769 8.975227 8.533342 12.848352 9.512103 30 C 5.862269 8.192168 7.935026 12.667368 9.052102 31 C 4.509424 6.819348 6.573064 11.425799 7.716599 32 H 6.665942 7.782174 6.864789 8.550795 6.898086 33 H 5.689769 7.585123 7.137688 11.103411 7.959958 34 H 2.467150 4.186727 3.162299 7.043108 3.747518 35 H 2.120444 4.265971 4.329847 9.786932 5.693141 36 H 3.493605 1.080797 2.212836 6.609911 2.938616 37 H 4.823091 2.750181 2.726419 4.587036 2.160781 38 H 6.864262 5.083168 4.650566 2.668669 3.409652 39 H 6.173615 5.880665 4.631054 2.672180 3.408917 40 H 3.759029 4.020633 2.676387 4.598846 2.149727 41 H 4.895936 7.126893 6.261139 9.699895 6.873236 42 H 7.646579 10.047234 9.614124 13.865789 10.585784 43 H 6.504000 8.748085 8.633399 13.560300 9.826057 44 H 3.391638 5.112431 4.976436 9.814995 6.079740 45 H 2.538714 3.853188 3.471811 8.057078 4.408169 46 H 2.756636 4.808624 4.181853 8.534968 5.065016 47 H 2.706451 4.536234 4.425374 9.435351 5.600386 48 H 3.435117 5.728708 5.403585 10.204562 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977723 9.013779 8.973989 7.876661 6.673370 27 C 8.649394 9.548728 9.308954 8.101335 7.027948 28 C 10.035800 10.934084 10.670810 9.443627 8.396117 29 C 10.790297 11.789636 11.654244 10.481793 9.351283 30 C 10.267176 11.368818 11.396603 10.316577 9.094500 31 C 8.909072 10.036488 10.125025 9.094808 7.838777 32 H 7.637341 8.050323 7.774298 7.037862 6.570307 33 H 8.969169 9.909017 9.949155 9.046406 8.012606 34 H 5.062128 5.946277 5.793354 4.686007 3.506300 35 H 6.794985 8.062290 8.387262 7.527018 6.153221 36 H 2.940855 4.260741 5.276837 5.282680 4.283720 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203460 8.986670 8.614953 7.356425 6.386359 42 H 11.869500 12.856712 12.692663 11.500970 10.393478 43 H 10.994629 12.149109 12.260672 11.226606 9.971203 44 H 7.023132 8.176442 8.499238 7.738054 6.511349 45 H 5.323862 6.427800 6.746702 6.049109 4.863902 46 H 6.429777 7.408216 7.271825 6.102355 4.875151 47 H 6.816350 7.963494 8.094876 7.108446 5.797720 48 H 7.826363 8.919513 8.902287 7.776708 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571799 5.487114 6.306100 7.116208 7.182345 33 H 2.989779 3.377407 3.751563 3.807775 3.456926 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757399 4.045366 5.007739 5.056974 4.096256 36 H 7.272935 8.300263 9.595783 10.015753 9.188115 37 H 8.272609 9.085475 10.457583 11.096819 10.448988 38 H 9.987998 10.565834 11.951540 12.777778 12.312753 39 H 8.109186 8.148864 9.437221 10.568894 10.545653 40 H 5.865054 6.108183 7.455284 8.457975 8.289953 41 H 2.145090 1.082991 2.151098 3.407640 3.872053 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873659 3.386640 2.167076 1.085048 44 H 2.710929 3.937416 4.861371 4.910289 3.989770 45 H 3.451607 4.469096 5.685101 6.099216 5.399133 46 H 3.329089 3.690559 4.798816 5.504723 5.269198 47 H 4.014898 4.757386 5.694865 6.019750 5.451106 48 H 2.667906 3.212603 3.980627 4.301514 3.905587 31 32 33 34 35 31 C 0.000000 32 H 6.463278 0.000000 33 H 3.023080 4.157388 0.000000 34 H 4.431250 4.799204 4.800009 0.000000 35 H 2.815201 7.094629 4.787539 3.516006 0.000000 36 H 7.817528 8.578187 8.520025 5.223925 5.213511 37 H 9.068572 8.101724 9.159176 5.588510 6.807669 38 H 10.966556 8.792790 10.751099 6.967039 8.935991 39 H 9.400911 7.095925 9.311252 4.981613 8.066606 40 H 7.091145 6.243836 7.425397 2.739077 5.604189 41 H 3.370405 5.085708 3.914729 3.164294 4.529156 42 H 3.392303 7.889437 4.569934 6.930131 6.067627 43 H 2.136291 7.998902 4.033296 6.554386 4.565213 44 H 2.766998 5.160435 2.733248 3.624049 2.602077 45 H 4.082610 4.580856 3.813145 2.537045 3.036793 46 H 4.264398 7.233986 6.100532 2.668726 3.062568 47 H 4.444753 8.478932 6.765418 3.927171 2.525939 48 H 3.092323 7.761382 5.618399 3.761691 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296689 4.959805 4.299663 0.000000 40 H 4.747266 4.296781 4.960289 2.483225 0.000000 41 H 8.202116 8.751321 10.024766 7.301920 5.424918 42 H 11.084175 12.181393 13.848963 11.546676 9.480970 43 H 9.694805 11.092274 13.061754 11.508278 9.207609 44 H 6.001993 7.021920 8.977989 8.264042 6.083233 45 H 4.754674 5.406584 7.239340 6.639389 4.575155 46 H 5.824367 6.875286 8.441197 6.322161 3.977029 47 H 5.435232 7.019119 8.906708 7.513743 5.112045 48 H 6.733174 8.117072 9.917767 8.033320 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905084 4.471729 0.000000 45 H 4.544797 7.154029 6.047052 1.775758 0.000000 46 H 3.528901 6.471449 6.104493 4.764006 4.385180 47 H 4.924783 6.946337 6.032741 4.946490 4.832026 48 H 3.566279 5.209167 4.607177 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343069 0.0740528 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2704925994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161308956 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000005 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000001091 -0.000000893 2 9 -0.000000180 -0.000000465 -0.000000304 3 9 0.000001005 0.000001098 0.000000649 4 8 0.000000356 0.000000335 0.000000057 5 7 -0.000000988 0.000000042 0.000000465 6 7 -0.000000593 0.000000723 0.000000813 7 7 -0.000000853 0.000000745 0.000001146 8 7 0.000000018 -0.000000108 -0.000000464 9 7 -0.000000272 0.000000508 0.000000622 10 6 -0.000000884 0.000000697 0.000000819 11 6 -0.000000774 0.000000725 0.000000370 12 6 -0.000000644 -0.000000122 0.000000062 13 6 -0.000000066 -0.000000088 -0.000000098 14 6 0.000000353 -0.000000399 -0.000000377 15 6 0.000000941 -0.000000337 -0.000000640 16 6 0.000000136 -0.000000688 -0.000000552 17 6 -0.000000325 -0.000000993 -0.000000750 18 6 -0.000000175 -0.000000665 -0.000000286 19 6 -0.000000383 0.000000410 0.000000247 20 6 -0.000000049 -0.000000342 -0.000000355 21 6 -0.000000533 -0.000000522 -0.000000201 22 6 -0.000000581 -0.000000249 -0.000000035 23 6 -0.000000234 0.000000147 0.000000184 24 6 0.000000017 0.000000336 0.000000179 25 6 0.000000104 0.000000102 0.000000125 26 6 0.000000400 0.000000016 0.000000114 27 6 0.000000663 0.000000577 0.000000217 28 6 0.000000672 0.000000716 0.000000338 29 6 0.000000809 0.000000350 0.000000208 30 6 0.000000474 0.000000101 -0.000000222 31 6 0.000000349 -0.000000218 -0.000000250 32 1 -0.000001141 0.000001085 0.000001171 33 1 -0.000000750 0.000000381 0.000000429 34 1 0.000000223 0.000000084 0.000000244 35 1 0.000000286 -0.000000737 -0.000000631 36 1 -0.000000443 -0.000001244 -0.000000866 37 1 -0.000000780 -0.000000794 -0.000000442 38 1 -0.000000837 -0.000000411 -0.000000097 39 1 0.000000321 0.000000629 0.000000435 40 1 0.000000381 0.000000224 0.000000057 41 1 0.000000706 0.000000720 0.000000425 42 1 0.000000818 0.000000542 0.000000248 43 1 0.000000301 -0.000000187 -0.000000242 44 1 -0.000000597 -0.000000366 -0.000000117 45 1 -0.000000596 -0.000000199 -0.000000136 46 1 0.000001111 -0.000000116 -0.000000362 47 1 0.000001103 -0.000000660 -0.000000810 48 1 0.000001117 -0.000000295 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001244 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000056 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 62 63 64 65 66 67 68 69 70 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 90 91 92 93 94 95 96 97 98 100 DE= -1.91D-11 DEPred=-3.45D-12 R= 5.53D+00 Trust test= 5.53D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00058 0.00230 0.00328 0.00382 0.00478 Eigenvalues --- 0.00581 0.00762 0.00892 0.01205 0.01583 Eigenvalues --- 0.01622 0.01860 0.01900 0.01960 0.02060 Eigenvalues --- 0.02119 0.02139 0.02155 0.02162 0.02183 Eigenvalues --- 0.02190 0.02221 0.02232 0.02274 0.02305 Eigenvalues --- 0.02330 0.02341 0.02382 0.02427 0.02502 Eigenvalues --- 0.02598 0.02852 0.03397 0.03946 0.04600 Eigenvalues --- 0.05007 0.05195 0.05266 0.05398 0.05534 Eigenvalues --- 0.05594 0.05690 0.05834 0.06901 0.07137 Eigenvalues --- 0.07939 0.08221 0.08734 0.09100 0.11750 Eigenvalues --- 0.13461 0.14153 0.14645 0.14884 0.15344 Eigenvalues --- 0.15490 0.15733 0.15844 0.15931 0.15943 Eigenvalues --- 0.15971 0.16017 0.16091 0.16628 0.17942 Eigenvalues --- 0.18765 0.19070 0.19904 0.20883 0.21301 Eigenvalues --- 0.21825 0.22021 0.22196 0.22608 0.22955 Eigenvalues --- 0.23275 0.23607 0.23973 0.24201 0.24379 Eigenvalues --- 0.24951 0.25104 0.26169 0.26600 0.27984 Eigenvalues --- 0.28237 0.29081 0.29559 0.30123 0.30479 Eigenvalues --- 0.32323 0.32710 0.35408 0.36409 0.36958 Eigenvalues --- 0.37878 0.39125 0.39271 0.41125 0.42892 Eigenvalues --- 0.43715 0.44283 0.44434 0.45847 0.46283 Eigenvalues --- 0.46627 0.46868 0.47282 0.47782 0.47953 Eigenvalues --- 0.48677 0.48846 0.49317 0.49768 0.49942 Eigenvalues --- 0.50285 0.50562 0.51126 0.51684 0.52208 Eigenvalues --- 0.53716 0.54373 0.55035 0.55972 0.59231 Eigenvalues --- 0.59844 0.60400 0.61885 0.62520 0.63308 Eigenvalues --- 0.63889 0.65279 0.66202 0.67052 0.68941 Eigenvalues --- 0.72556 0.76992 1.35779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.99404201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.77640419D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 -0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 -0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14223 0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04807 -0.00000 0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58724 -0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50357 0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 -0.00000 0.00000 -0.00000 -0.00000 -0.71510 D19 -2.76736 0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88131 -0.00000 0.00000 -0.00000 -0.00000 0.88130 D31 3.00777 -0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16144 -0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 0.00000 0.00000 -0.00000 -0.00000 -1.14560 D35 0.96839 -0.00000 0.00000 -0.00000 -0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 0.00000 0.00000 -0.00000 -0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08378 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 0.00000 0.00000 0.00000 0.00000 2.33916 D64 -0.80060 0.00000 0.00000 0.00000 0.00000 -0.80060 D65 -1.81223 0.00000 0.00000 0.00000 0.00000 -1.81222 D66 1.33120 0.00000 0.00000 0.00000 0.00000 1.33120 D67 0.27659 0.00000 0.00000 0.00000 0.00000 0.27659 D68 -2.86317 0.00000 0.00000 0.00000 0.00000 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84877 0.00000 0.00000 0.00000 0.00000 2.84878 D74 -0.29227 0.00000 0.00000 0.00000 0.00000 -0.29227 D75 -0.30746 0.00000 0.00000 0.00000 0.00000 -0.30746 D76 2.83468 0.00000 0.00000 0.00000 0.00000 2.83468 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.778599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959864 6.679549 2 9 0 -2.064869 10.775462 2.823052 3 9 0 2.419951 9.554925 0.018262 4 8 0 1.044855 8.400300 4.454233 5 7 0 1.092563 11.115113 5.123304 6 7 0 2.056463 10.808943 6.015562 7 7 0 2.800395 12.353831 4.535348 8 7 0 -0.522652 7.364123 6.467371 9 7 0 3.819497 4.317038 11.938813 10 6 0 3.054242 11.580014 5.621917 11 6 0 1.557301 12.026498 4.245359 12 6 0 -0.153845 10.397628 5.125033 13 6 0 -0.095300 9.165686 4.178129 14 6 0 -1.388807 8.304638 4.352357 15 6 0 -1.360945 7.081315 3.429143 16 6 0 -1.512522 7.859439 5.780978 17 6 0 -2.201510 7.289060 8.044136 18 6 0 -0.883914 7.042020 7.755054 19 6 0 3.024891 4.784674 11.230614 20 6 0 0.118504 6.472685 8.662163 21 6 0 -0.083095 6.450249 10.049402 22 6 0 0.864720 5.895771 10.894657 23 6 0 2.044316 5.357272 10.361278 24 6 0 2.261036 5.385457 8.977209 25 6 0 1.304642 5.938970 8.139587 26 6 0 0.032412 9.655124 2.744641 27 6 0 1.175279 9.360380 2.002062 28 6 0 1.310886 9.852735 0.711457 29 6 0 0.338009 10.644865 0.116707 30 6 0 -0.807304 10.946601 0.847593 31 6 0 -0.939700 10.451104 2.135427 32 1 0 4.000606 11.588776 6.144551 33 1 0 0.960603 12.413027 3.431092 34 1 0 0.909679 8.007572 5.336197 35 1 0 -2.252717 8.928878 4.106257 36 1 0 -2.738887 7.090515 8.960612 37 1 0 -0.979775 6.890247 10.475558 38 1 0 0.707536 5.883428 11.968452 39 1 0 3.177439 4.971017 8.569307 40 1 0 1.464463 5.958271 7.066827 41 1 0 1.957818 8.757776 2.446325 42 1 0 0.481255 11.014240 -0.893019 43 1 0 -1.600146 11.560978 0.433742 44 1 0 -0.963096 11.069054 4.832437 45 1 0 -0.321215 10.070215 6.152901 46 1 0 -0.468329 6.485587 3.631272 47 1 0 -2.245124 6.457314 3.585024 48 1 0 -1.336911 7.394331 2.382028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865285 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635854 4.239402 4.785592 0.000000 5 N 5.395429 3.921211 5.500691 2.796452 0.000000 6 N 5.840059 5.213311 6.137776 3.043462 1.348691 7 N 7.584627 5.393885 5.327540 4.326535 2.190161 8 N 2.554907 5.224627 7.419538 2.753809 4.299461 9 N 9.349281 12.626721 13.095561 8.966080 10.005057 10 C 7.131225 5.889503 5.992016 3.938490 2.076760 11 C 6.573741 4.087562 4.972041 3.668180 1.348107 12 C 4.055706 3.015607 5.780458 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983421 5.903748 2.437671 3.827574 15 C 3.743945 3.809143 5.661098 2.928890 5.016114 16 C 1.739058 4.190179 7.179689 2.931375 4.221187 17 C 1.716554 6.279600 9.534501 4.965998 5.832740 18 C 2.543372 6.297450 8.779987 4.057153 5.236664 19 C 8.189621 11.510094 12.199921 7.931748 9.005975 20 C 3.981884 7.574709 9.461178 4.720222 5.918146 21 C 4.704449 8.651879 10.794815 6.031656 6.885460 22 C 6.078540 9.876471 11.580334 6.912610 7.784727 23 C 6.764179 10.152193 11.168678 6.719532 7.841871 24 C 6.290060 9.254147 9.882937 5.570070 7.003347 25 C 4.972819 7.937934 8.959630 4.439309 5.994614 26 C 5.247966 2.379054 3.625400 2.349963 2.985552 27 C 6.423166 3.629744 2.350005 2.636647 3.581631 28 C 7.600531 4.087296 1.341356 4.023520 4.594089 29 C 7.836419 3.621489 2.352051 4.934758 5.084928 30 C 6.908814 2.348020 3.611057 4.787692 4.681836 31 C 5.576034 1.357955 4.070969 3.677107 3.674018 32 H 7.901677 6.963033 6.645784 4.664764 3.118336 33 H 6.786318 3.493539 4.684641 4.141968 2.136721 34 H 4.132464 4.777556 5.740702 0.974868 3.120190 35 H 2.848922 2.256495 6.239989 3.357746 4.123700 36 H 2.454828 7.190463 10.613791 6.028240 6.752949 37 H 4.430261 8.650616 11.314313 6.529604 7.126759 38 H 6.783471 10.735760 12.618213 7.931702 8.624084 39 H 7.116258 9.705299 9.731721 5.765565 7.346535 40 H 4.906162 7.326058 7.970643 3.600725 5.523460 41 H 6.566395 4.516082 2.597018 2.234500 3.670411 42 H 8.875731 4.510981 2.592022 5.978581 6.048141 43 H 7.343860 2.557696 4.511990 5.757627 5.425999 44 H 4.149692 2.310352 6.075680 3.361124 2.076646 45 H 3.449118 3.824342 6.738941 2.745949 2.037314 46 H 4.226701 4.648138 5.551292 2.575483 5.108331 47 H 3.521456 4.388563 6.639271 3.918504 5.933089 48 H 4.641974 3.486613 4.936555 3.313429 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326979 6.298614 0.000000 9 N 8.963148 10.974511 7.620738 0.000000 10 C 1.321011 1.357889 5.593094 9.656066 0.000000 11 C 2.205725 1.317772 5.567880 11.123963 2.082089 12 C 2.418198 3.591934 3.337671 9.959348 3.454960 13 C 3.272084 4.321680 2.944298 9.953051 4.222927 14 C 4.572492 5.829139 2.471453 10.029043 5.663970 15 C 5.680092 6.807338 3.164419 10.338891 6.673861 16 C 4.635975 6.352355 1.302427 8.882452 5.892649 17 C 5.885153 7.936155 2.304427 7.762342 7.204329 18 C 5.085406 7.221909 1.375641 6.859405 6.375949 19 C 8.026608 10.107874 6.475113 1.162596 8.811071 20 C 5.437216 7.668834 2.454150 5.392643 6.629213 21 C 6.312510 8.577388 3.722811 4.832254 7.467261 22 C 7.026029 9.267912 4.866387 3.509041 8.056452 23 C 6.971808 9.135915 5.077330 2.592676 7.886952 24 C 6.182831 8.281260 4.238316 3.513036 7.089407 25 C 5.365944 7.508545 2.857686 4.836246 6.420369 26 C 4.015844 4.260443 4.406303 11.285830 4.595146 27 C 4.356948 4.244913 5.177548 11.452782 4.643342 28 C 5.440933 4.805857 6.533422 12.766777 5.489572 29 C 6.146258 5.339316 7.199649 13.853676 6.209651 30 C 5.909992 5.347459 6.670614 13.724924 6.173080 31 C 4.915332 4.834077 5.335647 12.505323 5.420482 32 H 2.098683 2.148337 6.197723 9.299702 1.081124 33 H 3.233184 2.146560 6.075399 12.087168 3.142762 34 H 3.102311 4.806884 1.935240 8.104420 4.176497 35 H 5.074359 6.119506 3.319103 10.931138 6.122871 36 H 6.745028 8.830011 3.347059 7.718436 8.053746 37 H 6.668319 8.912156 4.061906 5.638753 7.862889 38 H 7.843290 10.074582 5.828182 3.484072 8.845146 39 H 6.469899 8.421457 4.882189 3.491918 7.237481 40 H 4.998463 7.006874 2.506869 5.654740 6.018235 41 H 4.117823 4.243296 4.925831 10.643934 4.387659 42 H 7.088858 6.053105 8.276867 14.854369 7.027428 43 H 6.715136 6.067664 7.428275 14.636046 6.969996 44 H 3.253487 3.987829 4.073514 10.907039 4.125938 45 H 2.493579 4.192354 2.731740 9.149935 3.735659 46 H 5.545341 6.777772 2.969551 9.597045 6.505717 47 H 6.583907 7.818522 3.478094 10.542590 7.646846 48 H 6.031345 6.808137 4.165808 11.286736 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747973 2.550053 1.563624 0.000000 15 C 5.799759 3.915491 2.550968 1.532846 0.000000 16 C 5.398734 2.952741 2.506776 1.501489 2.481850 17 C 7.141616 4.730464 4.785797 3.914220 4.695515 18 C 6.566773 4.325519 4.233941 3.664351 4.352310 19 C 10.168167 8.881876 8.869407 8.898387 9.239754 20 C 7.240382 5.290619 5.234933 4.919601 5.472083 21 C 8.214156 6.311594 6.468816 6.131881 6.771925 22 C 9.070758 7.388691 7.531649 7.326850 7.879911 23 C 9.062021 7.593113 7.570555 7.521997 7.913445 24 C 8.184685 6.767035 6.547794 6.575122 6.839277 25 C 7.230964 5.576231 5.297611 5.214803 5.531599 26 C 3.193878 2.500454 1.520115 2.535434 3.005741 27 C 3.505211 3.549000 2.527359 3.634971 3.696367 28 C 4.156252 4.682094 3.803579 4.789687 4.712246 29 C 4.521211 5.038489 4.344063 5.138024 5.153403 30 C 4.278124 4.361751 3.843316 4.427356 4.680957 31 C 3.628869 3.091630 2.556940 3.118299 3.634092 32 H 3.125424 4.440463 5.149236 6.560740 7.512448 33 H 1.080964 2.858892 3.495457 4.821548 5.815216 34 H 4.214393 2.624508 1.921544 2.517783 3.106531 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065653 5.686045 5.845256 4.953062 5.700522 37 H 8.463640 6.450736 6.754074 6.297730 7.059303 38 H 9.904826 8.243322 8.491577 8.262071 8.867544 39 H 8.432153 7.239378 6.898443 7.053107 7.174369 40 H 6.692733 5.108559 4.589656 4.584205 4.740980 41 H 3.752530 3.784668 2.716769 3.877911 3.845860 42 H 5.346538 6.082804 5.428270 6.192983 6.127209 43 H 4.971378 5.045134 4.692805 5.099407 5.394166 44 H 2.759304 1.091473 2.191802 2.837905 4.246125 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931439 4.199320 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508389 2.175933 1.093366 48 H 5.771086 4.235979 2.811632 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724701 10.231712 6.719553 27 C 4.874147 7.224938 6.535441 10.465386 7.335701 28 C 6.135545 8.525112 7.894905 11.801513 8.721252 29 C 6.577768 8.975228 8.533342 12.848350 9.512102 30 C 5.862269 8.192170 7.935026 12.667366 9.052102 31 C 4.509423 6.819349 6.573064 11.425797 7.716599 32 H 6.665938 7.782174 6.864783 8.550781 6.898078 33 H 5.689770 7.585129 7.137689 11.103405 7.959956 34 H 2.467151 4.186728 3.162299 7.043106 3.747518 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823093 2.750182 2.726420 4.587036 2.160781 38 H 6.864262 5.083169 4.650566 2.668670 3.409652 39 H 6.173613 5.880665 4.631054 2.672180 3.408917 40 H 3.759027 4.020633 2.676386 4.598846 2.149727 41 H 4.895936 7.126895 6.261139 9.699892 6.873235 42 H 7.646578 10.047235 9.614124 13.865787 10.585784 43 H 6.503999 8.748086 8.633399 13.560298 9.826057 44 H 3.391641 5.112439 4.976440 9.814995 6.079743 45 H 2.538715 3.853194 3.471813 8.057079 4.408171 46 H 2.756636 4.808622 4.181854 8.534968 5.065017 47 H 2.706451 4.536230 4.425373 9.435349 5.600385 48 H 3.435117 5.728706 5.403585 10.204562 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977725 9.013780 8.973987 7.876656 6.673366 27 C 8.649396 9.548729 9.308952 8.101330 7.027944 28 C 10.035801 10.934085 10.670808 9.443623 8.396113 29 C 10.790299 11.789637 11.654242 10.481789 9.351280 30 C 10.267178 11.368819 11.396602 10.316573 9.094496 31 C 8.909075 10.036489 10.125023 9.094804 7.838773 32 H 7.637338 8.050317 7.774285 7.037842 6.570289 33 H 8.969173 9.909018 9.949151 9.046396 8.012597 34 H 5.062129 5.946277 5.793352 4.686002 3.506295 35 H 6.794986 8.062291 8.387261 7.527016 6.153219 36 H 2.940856 4.260742 5.276839 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203462 8.986671 8.614951 7.356420 6.386355 42 H 11.869502 12.856714 12.692661 11.500966 10.393474 43 H 10.994631 12.149110 12.260670 11.226602 9.971199 44 H 7.023139 8.176447 8.499239 7.738051 6.511347 45 H 5.323868 6.427805 6.746703 6.049107 4.863899 46 H 6.429778 7.408216 7.271826 6.102356 4.875153 47 H 6.816348 7.963492 8.094875 7.108446 5.797721 48 H 7.826363 8.919513 8.902288 7.776709 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571801 5.487116 6.306104 7.116213 7.182350 33 H 2.989780 3.377405 3.751561 3.807777 3.456930 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045366 5.007738 5.056973 4.096256 36 H 7.272937 8.300265 9.595784 10.015755 9.188116 37 H 8.272614 9.085480 10.457587 11.096824 10.448993 38 H 9.988001 10.565836 11.951542 12.777781 12.312756 39 H 8.109180 8.148857 9.437214 10.568887 10.545646 40 H 5.865047 6.108176 7.455277 8.457968 8.289947 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861369 4.910287 3.989768 45 H 3.451607 4.469097 5.685101 6.099216 5.399132 46 H 3.329087 3.690557 4.798813 5.504720 5.269195 47 H 4.014897 4.757386 5.694864 6.019749 5.451105 48 H 2.667905 3.212604 3.980627 4.301512 3.905585 31 32 33 34 35 31 C 0.000000 32 H 6.463281 0.000000 33 H 3.023085 4.157388 0.000000 34 H 4.431250 4.799198 4.800006 0.000000 35 H 2.815200 7.094628 4.787543 3.516007 0.000000 36 H 7.817530 8.578189 8.520032 5.223926 5.213511 37 H 9.068577 8.101728 9.159185 5.588513 6.807671 38 H 10.966559 8.792788 10.751103 6.967040 8.935993 39 H 9.400905 7.095900 9.311238 4.981607 8.066603 40 H 7.091139 6.243813 7.425383 2.739069 5.604186 41 H 3.370405 5.085708 3.914725 3.164295 4.529156 42 H 3.392303 7.889443 4.569936 6.930132 6.067627 43 H 2.136291 7.998908 4.033302 6.554386 4.565212 44 H 2.766997 5.160436 2.733249 3.624049 2.602078 45 H 4.082609 4.580856 3.813145 2.537047 3.036791 46 H 4.264395 7.233981 6.100530 2.668728 3.062568 47 H 4.444752 8.478929 6.765419 3.927173 2.525940 48 H 3.092321 7.761381 5.618400 3.761694 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330159 0.000000 38 H 4.730961 2.467678 0.000000 39 H 6.296690 4.959805 4.299663 0.000000 40 H 4.747267 4.296781 4.960289 2.483225 0.000000 41 H 8.202117 8.751325 10.024768 7.301913 5.424911 42 H 11.084176 12.181398 13.848966 11.546670 9.480963 43 H 9.694806 11.092278 13.061757 11.508272 9.207603 44 H 6.002002 7.021931 8.977997 8.264036 6.083226 45 H 4.754680 5.406594 7.239347 6.639385 4.575149 46 H 5.824365 6.875287 8.441197 6.322162 3.977031 47 H 5.435227 7.019116 8.906706 7.513744 5.112048 48 H 6.733172 8.117072 9.917767 8.033320 5.644227 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423492 5.905082 4.471727 0.000000 45 H 4.544799 7.154029 6.047050 1.775758 0.000000 46 H 3.528899 6.471446 6.104490 4.764007 4.385181 47 H 4.924783 6.946336 6.032740 4.946491 4.832026 48 H 3.566281 5.209165 4.607175 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343068 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705405168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161788153 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000002 -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(RAPFD) = -1794.24254069 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000001149 -0.000000888 2 9 -0.000000180 -0.000000478 -0.000000349 3 9 0.000000976 0.000001101 0.000000665 4 8 0.000000315 0.000000257 0.000000257 5 7 -0.000000930 0.000000025 0.000000500 6 7 -0.000000620 0.000000570 0.000000532 7 7 -0.000000670 0.000000737 0.000001133 8 7 0.000000025 -0.000000250 -0.000000520 9 7 -0.000000337 0.000000567 0.000000556 10 6 -0.000001052 0.000000890 0.000000934 11 6 -0.000000826 0.000000588 0.000000525 12 6 -0.000000535 -0.000000187 0.000000065 13 6 0.000000021 0.000000033 -0.000000070 14 6 0.000000298 -0.000000403 -0.000000337 15 6 0.000000969 -0.000000414 -0.000000545 16 6 0.000000217 -0.000000610 -0.000000532 17 6 -0.000000334 -0.000000945 -0.000000693 18 6 -0.000000151 -0.000000618 -0.000000375 19 6 -0.000000266 0.000000313 0.000000388 20 6 -0.000000140 -0.000000353 -0.000000280 21 6 -0.000000529 -0.000000508 -0.000000206 22 6 -0.000000551 -0.000000267 -0.000000054 23 6 -0.000000291 0.000000171 0.000000194 24 6 0.000000035 0.000000331 0.000000176 25 6 0.000000164 0.000000083 0.000000045 26 6 0.000000424 0.000000039 0.000000136 27 6 0.000000659 0.000000572 0.000000203 28 6 0.000000764 0.000000708 0.000000279 29 6 0.000000774 0.000000360 0.000000195 30 6 0.000000496 0.000000060 -0.000000236 31 6 0.000000330 -0.000000138 -0.000000208 32 1 -0.000001188 0.000001070 0.000001138 33 1 -0.000000797 0.000000393 0.000000321 34 1 0.000000213 0.000000195 0.000000033 35 1 0.000000286 -0.000000737 -0.000000615 36 1 -0.000000429 -0.000001220 -0.000000868 37 1 -0.000000782 -0.000000769 -0.000000459 38 1 -0.000000822 -0.000000399 -0.000000114 39 1 0.000000318 0.000000614 0.000000436 40 1 0.000000370 0.000000217 0.000000080 41 1 0.000000683 0.000000730 0.000000435 42 1 0.000000819 0.000000545 0.000000282 43 1 0.000000303 -0.000000186 -0.000000249 44 1 -0.000000625 -0.000000312 -0.000000114 45 1 -0.000000639 -0.000000232 -0.000000073 46 1 0.000001053 -0.000000084 -0.000000383 47 1 0.000001140 -0.000000629 -0.000000830 48 1 0.000001119 -0.000000283 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000559 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 0.000000049 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 34 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 63 64 65 66 67 68 69 70 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 90 92 94 95 96 97 98 101 DE= 5.00D-12 DEPred=-1.78D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 1 Eigenvalues --- 0.00009 0.00139 0.00257 0.00334 0.00372 Eigenvalues --- 0.00684 0.00758 0.00832 0.01118 0.01424 Eigenvalues --- 0.01598 0.01840 0.01874 0.02005 0.02021 Eigenvalues --- 0.02053 0.02105 0.02143 0.02160 0.02165 Eigenvalues --- 0.02168 0.02188 0.02213 0.02245 0.02273 Eigenvalues --- 0.02310 0.02325 0.02413 0.02426 0.02515 Eigenvalues --- 0.02572 0.02864 0.03272 0.04467 0.04488 Eigenvalues --- 0.04959 0.05041 0.05314 0.05451 0.05539 Eigenvalues --- 0.05597 0.05655 0.05701 0.06576 0.07028 Eigenvalues --- 0.07868 0.08093 0.08575 0.08902 0.11045 Eigenvalues --- 0.12099 0.14094 0.14240 0.14519 0.15283 Eigenvalues --- 0.15366 0.15704 0.15770 0.15866 0.15921 Eigenvalues --- 0.15952 0.16016 0.16062 0.16417 0.17088 Eigenvalues --- 0.18465 0.19416 0.19788 0.20640 0.20852 Eigenvalues --- 0.21062 0.21964 0.22252 0.22563 0.22765 Eigenvalues --- 0.22973 0.23530 0.23875 0.24113 0.24537 Eigenvalues --- 0.24725 0.24987 0.26567 0.26870 0.27357 Eigenvalues --- 0.27800 0.28371 0.29513 0.30747 0.31283 Eigenvalues --- 0.32497 0.33078 0.34440 0.35380 0.36517 Eigenvalues --- 0.37522 0.37859 0.38385 0.39997 0.40255 Eigenvalues --- 0.42925 0.43783 0.44296 0.45667 0.45934 Eigenvalues --- 0.46262 0.46504 0.46616 0.47043 0.47756 Eigenvalues --- 0.48129 0.48578 0.49258 0.49369 0.49867 Eigenvalues --- 0.50170 0.50416 0.50706 0.51307 0.51884 Eigenvalues --- 0.53964 0.54550 0.55815 0.58425 0.58783 Eigenvalues --- 0.59615 0.61545 0.61878 0.62368 0.63790 Eigenvalues --- 0.64200 0.65352 0.66425 0.67857 0.70926 Eigenvalues --- 0.76896 0.78196 1.36692 Eigenvalue 1 is 9.36D-05 Eigenvector: D16 D15 D14 D50 D52 1 0.28486 0.26639 0.24508 0.21731 0.20689 D48 D62 D51 D53 D61 1 0.19750 -0.18141 0.17405 0.16363 -0.16146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.67713864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.79305 -0.79305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 -0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 0.00000 0.00000 2.53480 R5 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 -0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 0.00000 -0.00000 2.56604 R12 2.49023 0.00000 -0.00000 0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 -0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 -0.00000 0.00000 0.00000 2.95482 R22 2.87260 0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 -0.00000 0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 -0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 -0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 -0.00000 0.00000 1.56259 A2 1.86042 0.00000 -0.00000 0.00000 0.00000 1.86042 A3 1.91552 -0.00000 -0.00000 0.00000 0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 -0.00000 0.00000 -0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 -0.00000 0.00000 0.00000 1.85838 A18 1.93055 0.00000 -0.00000 0.00000 0.00000 1.93056 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 -0.00000 0.00000 0.00000 1.89900 A26 1.93037 0.00000 -0.00000 0.00000 0.00000 1.93038 A27 1.93621 0.00000 -0.00000 -0.00000 -0.00000 1.93620 A28 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 0.00000 -0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91164 -0.00000 -0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 -0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 -0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 -0.00000 0.00000 0.00000 2.08318 A47 2.20946 0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 0.00000 2.11744 A49 2.08919 -0.00000 -0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 0.00000 -0.00000 0.00000 2.09504 A53 2.08006 0.00000 -0.00000 0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 -0.00000 0.00000 0.00000 2.10340 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 -0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 A69 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 A76 2.09500 0.00000 0.00000 -0.00000 0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 0.00000 -0.00000 2.07939 A81 2.08528 0.00000 -0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 -0.00000 -0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 0.00000 3.14468 A85 3.14223 0.00000 -0.00000 0.00000 0.00000 3.14224 D1 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00079 D2 -3.14071 0.00000 -0.00000 0.00001 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 -0.00000 0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 -0.00000 0.00000 0.00000 1.18929 D6 -0.92880 0.00000 -0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 -0.00000 -0.00000 0.00000 0.00000 -3.03232 D8 0.01233 0.00000 -0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 -0.00000 0.00000 0.00000 3.04807 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00001 -0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00001 0.00001 -1.58723 D15 2.55584 -0.00000 0.00000 0.00001 0.00001 2.55585 D16 0.50357 0.00000 0.00000 0.00001 0.00001 0.50358 D17 1.42501 0.00000 -0.00000 0.00001 0.00001 1.42502 D18 -0.71510 -0.00000 -0.00000 0.00001 0.00001 -0.71509 D19 -2.76737 0.00000 -0.00000 0.00001 0.00001 -2.76736 D20 -0.00606 -0.00000 0.00000 -0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 -0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 -0.00000 0.00000 -0.00000 -0.00260 D23 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 -0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 -0.00000 0.00000 -0.00001 -0.00000 3.13277 D28 0.01400 -0.00000 -0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 -0.00000 0.00000 -0.00000 -3.14046 D30 0.88130 0.00000 -0.00000 0.00001 0.00001 0.88131 D31 3.00776 -0.00000 -0.00000 0.00001 0.00001 3.00777 D32 -1.16144 0.00000 -0.00000 0.00001 0.00001 -1.16144 D33 3.01113 -0.00000 -0.00000 0.00001 0.00001 3.01114 D34 -1.14560 -0.00000 -0.00000 0.00001 0.00001 -1.14559 D35 0.96838 0.00000 -0.00000 0.00001 0.00001 0.96839 D36 -1.17290 0.00000 -0.00000 0.00001 0.00001 -1.17289 D37 0.95356 -0.00000 -0.00000 0.00001 0.00001 0.95357 D38 3.06754 0.00000 -0.00000 0.00001 0.00001 3.06755 D39 -1.02053 -0.00000 -0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 -0.00000 0.00000 0.00000 1.09889 D41 -3.11900 -0.00000 -0.00000 0.00000 0.00000 -3.11900 D42 3.14064 -0.00000 -0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 -0.00000 0.00001 0.00000 -1.02313 D44 1.04217 -0.00000 -0.00000 0.00000 0.00000 1.04217 D45 1.04568 -0.00000 -0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 -0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 -0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13921 0.00000 -0.00000 0.00000 0.00000 3.13921 D50 2.02708 0.00000 -0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 -0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 -0.00000 -0.00000 0.00000 0.00000 -2.15168 D53 1.03663 -0.00000 -0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 -0.00000 0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 -0.00000 0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 -0.00000 0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 -0.00000 0.00000 0.00000 -1.12103 D58 0.97821 0.00000 -0.00000 0.00000 0.00000 0.97821 D59 3.07717 0.00000 -0.00000 0.00000 0.00000 3.07717 D60 3.08377 -0.00000 -0.00000 0.00000 -0.00000 3.08377 D61 -1.10017 -0.00000 -0.00000 0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 -0.00000 0.00000 -0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00002 -0.00001 2.33915 D64 -0.80060 -0.00000 0.00000 -0.00001 -0.00001 -0.80061 D65 -1.81222 -0.00000 0.00000 -0.00002 -0.00001 -1.81224 D66 1.33120 0.00000 0.00000 -0.00001 -0.00001 1.33119 D67 0.27659 -0.00000 0.00000 -0.00002 -0.00001 0.27658 D68 -2.86317 0.00000 0.00000 -0.00001 -0.00001 -2.86318 D69 -0.01428 0.00000 -0.00000 0.00000 0.00000 -0.01428 D70 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 -0.00000 -0.00000 2.84878 D74 -0.29227 -0.00000 0.00000 -0.00000 0.00000 -0.29227 D75 -0.30746 -0.00000 0.00000 -0.00000 -0.00000 -0.30746 D76 2.83468 -0.00000 0.00000 -0.00000 0.00000 2.83468 D77 3.12862 0.00000 -0.00000 0.00000 0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.01012 0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 -0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 0.00000 -0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 -0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 -0.00000 0.00000 0.00000 0.02883 D103 -0.00075 -0.00000 -0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09508 -0.00000 -0.00000 0.00000 0.00000 3.09508 D107 -3.13113 0.00000 0.00000 -0.00000 -0.00000 -3.13114 D108 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 -0.00000 -0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D119 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 -0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 -0.00000 0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 -0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.027295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998050 7.959879 6.679553 2 9 0 -2.064868 10.775457 2.823052 3 9 0 2.419959 9.554932 0.018267 4 8 0 1.044856 8.400297 4.454233 5 7 0 1.092558 11.115114 5.123300 6 7 0 2.056469 10.808941 6.015546 7 7 0 2.800375 12.353850 4.535341 8 7 0 -0.522652 7.364116 6.467370 9 7 0 3.819489 4.317025 11.938814 10 6 0 3.054239 11.580023 5.621899 11 6 0 1.557280 12.026512 4.245361 12 6 0 -0.153845 10.397622 5.125036 13 6 0 -0.095299 9.165683 4.178130 14 6 0 -1.388805 8.304632 4.352355 15 6 0 -1.360938 7.081309 3.429143 16 6 0 -1.512521 7.859436 5.780978 17 6 0 -2.201506 7.289075 8.044140 18 6 0 -0.883913 7.042023 7.755055 19 6 0 3.024885 4.784664 11.230614 20 6 0 0.118503 6.472684 8.662164 21 6 0 -0.083091 6.450257 10.049404 22 6 0 0.864722 5.895776 10.894659 23 6 0 2.044312 5.357265 10.361278 24 6 0 2.261028 5.385441 8.977208 25 6 0 1.304636 5.938957 8.139587 26 6 0 0.032415 9.655123 2.744642 27 6 0 1.175283 9.360382 2.002065 28 6 0 1.310892 9.852739 0.711461 29 6 0 0.338015 10.644870 0.116711 30 6 0 -0.807300 10.946602 0.847596 31 6 0 -0.939698 10.451103 2.135428 32 1 0 4.000609 11.588786 6.144523 33 1 0 0.960572 12.413045 3.431103 34 1 0 0.909680 8.007566 5.336195 35 1 0 -2.252715 8.928871 4.106253 36 1 0 -2.738882 7.090539 8.960619 37 1 0 -0.979766 6.890265 10.475560 38 1 0 0.707542 5.883440 11.968454 39 1 0 3.177427 4.970991 8.569306 40 1 0 1.464453 5.958252 7.066826 41 1 0 1.957822 8.757777 2.446328 42 1 0 0.481262 11.014247 -0.893014 43 1 0 -1.600142 11.560979 0.433744 44 1 0 -0.963102 11.069045 4.832445 45 1 0 -0.321209 10.070206 6.152904 46 1 0 -0.468321 6.485583 3.631274 47 1 0 -2.245116 6.457306 3.585023 48 1 0 -1.336903 7.394324 2.382028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865276 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635851 4.239401 4.785591 0.000000 5 N 5.395415 3.921205 5.500684 2.796454 0.000000 6 N 5.840054 5.213306 6.137754 3.043456 1.348692 7 N 7.584614 5.393872 5.327534 4.326546 2.190161 8 N 2.554908 5.224627 7.419539 2.753811 4.299466 9 N 9.349281 12.626722 13.095564 8.966083 10.005068 10 C 7.131219 5.889493 5.991995 3.938492 2.076760 11 C 6.573723 4.087549 4.972047 3.668193 1.348107 12 C 4.055690 3.015609 5.780457 2.424081 1.438165 13 C 4.017095 2.882154 4.876730 1.400715 2.470755 14 C 2.850329 2.983422 5.903749 2.437671 3.827574 15 C 3.743954 3.809147 5.661101 2.928888 5.016113 16 C 1.739059 4.190178 7.179689 2.931375 4.221186 17 C 1.716555 6.279593 9.534500 4.965996 5.832730 18 C 2.543372 6.297447 8.779987 4.057153 5.236663 19 C 8.189621 11.510095 12.199923 7.931750 9.005985 20 C 3.981884 7.574708 9.461179 4.720223 5.918149 21 C 4.704449 8.651876 10.794812 6.031654 6.885458 22 C 6.078540 9.876469 11.580332 6.912609 7.784727 23 C 6.764179 10.152193 11.168680 6.719534 7.841880 24 C 6.290060 9.254150 9.882942 5.570075 7.003362 25 C 4.972819 7.937936 8.959635 4.439315 5.994627 26 C 5.247961 2.379053 3.625400 2.349963 2.985546 27 C 6.423163 3.629744 2.350005 2.636646 3.581625 28 C 7.600529 4.087296 1.341356 4.023519 4.594082 29 C 7.836415 3.621489 2.352051 4.934757 5.084919 30 C 6.908809 2.348020 3.611057 4.787691 4.681827 31 C 5.576028 1.357955 4.070969 3.677107 3.674010 32 H 7.901674 6.963023 6.645753 4.664763 3.118336 33 H 6.786295 3.493523 4.684664 4.141985 2.136721 34 H 4.132462 4.777556 5.740700 0.974868 3.120195 35 H 2.848920 2.256495 6.239989 3.357746 4.123699 36 H 2.454828 7.190455 10.613790 6.028238 6.752936 37 H 4.430261 8.650610 11.314308 6.529600 7.126750 38 H 6.783471 10.735756 12.618209 7.931700 8.624081 39 H 7.116259 9.705304 9.731729 5.765572 7.346556 40 H 4.906163 7.326063 7.970652 3.600735 5.523479 41 H 6.566393 4.516082 2.597019 2.234498 3.670409 42 H 8.875728 4.510981 2.592022 5.978580 6.048131 43 H 7.343854 2.557696 4.511990 5.757626 5.425990 44 H 4.149667 2.310356 6.075685 3.361123 2.076645 45 H 3.449104 3.824348 6.738938 2.745945 2.037315 46 H 4.226711 4.648140 5.551296 2.575480 5.108330 47 H 3.521470 4.388567 6.639274 3.918502 5.933088 48 H 4.641981 3.486617 4.936558 3.313426 5.221219 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326988 6.298626 0.000000 9 N 8.963165 10.974542 7.620738 0.000000 10 C 1.321011 1.357889 5.593106 9.656095 0.000000 11 C 2.205725 1.317772 5.567888 11.123983 2.082089 12 C 2.418198 3.591934 3.337669 9.959349 3.454960 13 C 3.272079 4.321683 2.944298 9.953053 4.222925 14 C 4.572492 5.829141 2.471453 10.029043 5.663971 15 C 5.680087 6.807341 3.164415 10.338887 6.673859 16 C 4.635978 6.352357 1.302427 8.882452 5.892653 17 C 5.885152 7.936148 2.304428 7.762341 7.204328 18 C 5.085412 7.221914 1.375641 6.859405 6.375958 19 C 8.026624 10.107901 6.475113 1.162596 8.811098 20 C 5.437226 7.668847 2.454150 5.392643 6.629228 21 C 6.312515 8.577393 3.722811 4.832254 7.467271 22 C 7.026038 9.267924 4.866387 3.509040 8.056466 23 C 6.971823 9.135939 5.077330 2.592676 7.886976 24 C 6.182850 8.281292 4.238316 3.513036 7.089438 25 C 5.365962 7.508573 2.857686 4.836246 6.420396 26 C 4.015831 4.260438 4.406303 11.285832 4.595135 27 C 4.356930 4.244910 5.177549 11.452784 4.643326 28 C 5.440912 4.805848 6.533423 12.766779 5.489551 29 C 6.146239 5.339300 7.199650 13.853678 6.209628 30 C 5.909977 5.347441 6.670614 13.724926 6.173060 31 C 4.915320 4.834064 5.335647 12.505325 5.420467 32 H 2.098683 2.148337 6.197738 9.299738 1.081124 33 H 3.233185 2.146561 6.075405 12.087187 3.142762 34 H 3.102313 4.806899 1.935241 8.104422 4.176506 35 H 5.074360 6.119503 3.319104 10.931139 6.122871 36 H 6.745025 8.830000 3.347060 7.718436 8.053742 37 H 6.668319 8.912151 4.061906 5.638752 7.862891 38 H 7.843295 10.074588 5.828182 3.484071 8.845157 39 H 6.469923 8.421499 4.882189 3.491919 7.237520 40 H 4.998486 7.006910 2.506869 5.654740 6.018267 41 H 4.117805 4.243302 4.925832 10.643936 4.387648 42 H 7.088838 6.053087 8.276868 14.854371 7.027403 43 H 6.715123 6.067643 7.428275 14.636048 6.969976 44 H 3.253489 3.987826 4.073508 10.907035 4.125937 45 H 2.493582 4.192354 2.731738 9.149931 3.735661 46 H 5.545335 6.777778 2.969547 9.597040 6.505715 47 H 6.583905 7.818524 3.478090 10.542583 7.646846 48 H 6.031338 6.808137 4.165806 11.286731 6.877424 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304525 1.554907 0.000000 14 C 4.747974 2.550053 1.563624 0.000000 15 C 5.799762 3.915490 2.550968 1.532846 0.000000 16 C 5.398733 2.952735 2.506775 1.501489 2.481851 17 C 7.141604 4.730450 4.785792 3.914220 4.695521 18 C 6.566773 4.325511 4.233939 3.664351 4.352311 19 C 10.168185 8.881876 8.869409 8.898387 9.239749 20 C 7.240389 5.290614 5.234932 4.919601 5.472082 21 C 8.214155 6.311584 6.468813 6.131881 6.771925 22 C 9.070763 7.388684 7.531647 7.326849 7.879910 23 C 9.062037 7.593111 7.570555 7.521996 7.913441 24 C 8.184709 6.767038 6.547798 6.575122 6.839271 25 C 7.230985 5.576234 5.297614 5.214803 5.531594 26 C 3.193878 2.500454 1.520115 2.535435 3.005743 27 C 3.505217 3.548999 2.527359 3.634972 3.696369 28 C 4.156254 4.682093 3.803579 4.789688 4.712250 29 C 4.521205 5.038489 4.344062 5.138025 5.153408 30 C 4.278113 4.361751 3.843316 4.427357 4.680961 31 C 3.628860 3.091630 2.556940 3.118301 3.634096 32 H 3.125424 4.440463 5.149232 6.560740 7.512444 33 H 1.080964 2.858892 3.495465 4.821549 5.815223 34 H 4.214407 2.624508 1.921544 2.517781 3.106526 35 H 4.912311 2.756883 2.171564 1.093883 2.160377 36 H 8.065637 5.686028 5.845251 4.953062 5.700530 37 H 8.463630 6.450722 6.754069 6.297729 7.059305 38 H 9.904825 8.243313 8.491574 8.262070 8.867543 39 H 8.432186 7.239385 6.898449 7.053107 7.174362 40 H 6.692762 5.108566 4.589663 4.584206 4.740973 41 H 3.752544 3.784668 2.716768 3.877911 3.845860 42 H 5.346531 6.082804 5.428269 6.192984 6.127213 43 H 4.971364 5.045135 4.692805 5.099408 5.394171 44 H 2.759300 1.091473 2.191802 2.837902 4.246124 45 H 3.315807 1.091662 2.183789 2.738428 4.175334 46 H 5.931446 4.199318 2.760639 2.162450 1.092021 47 H 6.775715 4.719231 3.508389 2.175932 1.093366 48 H 5.771089 4.235979 2.811632 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412312 3.772098 2.452293 2.423572 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145799 3.758319 2.480799 3.721035 1.401735 26 C 3.851058 6.218783 5.724700 10.231714 6.719553 27 C 4.874147 7.224936 6.535440 10.465388 7.335701 28 C 6.135546 8.525110 7.894905 11.801515 8.721253 29 C 6.577768 8.975225 8.533341 12.848351 9.512102 30 C 5.862268 8.192166 7.935024 12.667367 9.052101 31 C 4.509423 6.819345 6.573062 11.425798 7.716598 32 H 6.665944 7.782178 6.864796 8.550815 6.898098 33 H 5.689767 7.585112 7.137686 11.103421 7.959960 34 H 2.467150 4.186726 3.162299 7.043108 3.747519 35 H 2.120444 4.265971 4.329847 9.786932 5.693141 36 H 3.493606 1.080797 2.212837 6.609913 2.938617 37 H 4.823093 2.750182 2.726420 4.587036 2.160781 38 H 6.864263 5.083169 4.650567 2.668670 3.409652 39 H 6.173613 5.880666 4.631054 2.672180 3.408917 40 H 3.759027 4.020633 2.676386 4.598846 2.149727 41 H 4.895936 7.126893 6.261139 9.699894 6.873236 42 H 7.646578 10.047232 9.614123 13.865788 10.585784 43 H 6.503999 8.748082 8.633397 13.560299 9.826056 44 H 3.391631 5.112417 4.976427 9.814991 6.079733 45 H 2.538711 3.853178 3.471803 8.057074 4.408163 46 H 2.756637 4.808629 4.181855 8.534962 5.065015 47 H 2.706452 4.536240 4.425374 9.435344 5.600384 48 H 3.435117 5.728711 5.403586 10.204558 6.512122 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977722 9.013778 8.973988 7.876660 6.673369 27 C 8.649393 9.548727 9.308953 8.101335 7.027948 28 C 10.035799 10.934082 10.670809 9.443627 8.396117 29 C 10.790296 11.789634 11.654243 10.481793 9.351284 30 C 10.267174 11.368817 11.396602 10.316577 9.094499 31 C 8.909071 10.036487 10.125024 9.094808 7.838776 32 H 7.637354 8.050338 7.774315 7.037879 6.570321 33 H 8.969168 9.909019 9.949163 9.046418 8.012616 34 H 5.062128 5.946277 5.793354 4.686007 3.506300 35 H 6.794986 8.062291 8.387262 7.527017 6.153220 36 H 2.940857 4.260743 5.276839 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203459 8.986669 8.614953 7.356425 6.386360 42 H 11.869499 12.856711 12.692662 11.500970 10.393478 43 H 10.994627 12.149108 12.260671 11.226606 9.971202 44 H 7.023124 8.176435 8.499233 7.738050 6.511345 45 H 5.323856 6.427795 6.746697 6.049105 4.863898 46 H 6.429777 7.408214 7.271821 6.102349 4.875147 47 H 6.816350 7.963491 8.094870 7.108438 5.797713 48 H 7.826363 8.919512 8.902284 7.776704 6.499639 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387845 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571786 5.487095 6.306077 7.116185 7.182327 33 H 2.989789 3.377425 3.751579 3.807784 3.456925 34 H 3.193772 3.607919 4.995378 5.875813 5.633247 35 H 2.757398 4.045365 5.007738 5.056973 4.096256 36 H 7.272932 8.300262 9.595782 10.015751 9.188111 37 H 8.272608 9.085474 10.457582 11.096818 10.448987 38 H 9.987997 10.565833 11.951538 12.777776 12.312751 39 H 8.109186 8.148865 9.437222 10.568894 10.545653 40 H 5.865054 6.108185 7.455286 8.457976 8.289954 41 H 2.145091 1.082991 2.151098 3.407640 3.872053 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873659 3.386640 2.167076 1.085048 44 H 2.710931 3.937419 4.861374 4.910293 3.989773 45 H 3.451607 4.469095 5.685099 6.099216 5.399134 46 H 3.329090 3.690559 4.798818 5.504725 5.269200 47 H 4.014900 4.757387 5.694868 6.019754 5.451110 48 H 2.667908 3.212606 3.980630 4.301518 3.905591 31 32 33 34 35 31 C 0.000000 32 H 6.463265 0.000000 33 H 3.023080 4.157388 0.000000 34 H 4.431250 4.799205 4.800021 0.000000 35 H 2.815201 7.094628 4.787537 3.516006 0.000000 36 H 7.817524 8.578191 8.520010 5.223925 5.213511 37 H 9.068571 8.101736 9.159170 5.588510 6.807671 38 H 10.966555 8.792806 10.751099 6.967039 8.935993 39 H 9.400911 7.095944 9.311270 4.981614 8.066604 40 H 7.091145 6.243849 7.425411 2.739078 5.604187 41 H 3.370405 5.085690 3.914751 3.164293 4.529155 42 H 3.392303 7.889412 4.569941 6.930131 6.067626 43 H 2.136291 7.998886 4.033290 6.554385 4.565212 44 H 2.767002 5.160436 2.733242 3.624048 2.602076 45 H 4.082612 4.580859 3.813143 2.537043 3.036798 46 H 4.264399 7.233978 6.100542 2.668721 3.062568 47 H 4.444756 8.478927 6.765423 3.927168 2.525940 48 H 3.092327 7.761373 5.618408 3.761689 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330160 0.000000 38 H 4.730961 2.467678 0.000000 39 H 6.296691 4.959805 4.299663 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202116 8.751320 10.024764 7.301921 5.424920 42 H 11.084173 12.181392 13.848961 11.546677 9.480971 43 H 9.694800 11.092272 13.061752 11.508278 9.207609 44 H 6.001977 7.021911 8.977982 8.264040 6.083230 45 H 4.754663 5.406578 7.239334 6.639386 4.575152 46 H 5.824374 6.875289 8.441196 6.322153 3.977023 47 H 5.435239 7.019122 8.906707 7.513733 5.112036 48 H 6.733178 8.117074 9.917766 8.033314 5.644221 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423495 5.905088 4.471732 0.000000 45 H 4.544795 7.154029 6.047054 1.775758 0.000000 46 H 3.528900 6.471452 6.104495 4.764004 4.385177 47 H 4.924782 6.946341 6.032746 4.946489 4.832026 48 H 3.566280 5.209171 4.607181 4.432589 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343071 0.0740527 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2708540569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2164923330 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000003 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 -0.000001290 -0.000000893 2 9 -0.000000008 -0.000000470 -0.000000395 3 9 0.000001021 0.000001105 0.000000644 4 8 0.000000352 0.000000040 0.000000287 5 7 -0.000000755 0.000000242 0.000000610 6 7 -0.000000835 0.000000527 0.000000491 7 7 -0.000000768 0.000000907 0.000000710 8 7 0.000000188 -0.000000491 -0.000000210 9 7 -0.000000095 0.000000416 0.000000719 10 6 -0.000001122 0.000000793 0.000001147 11 6 -0.000000837 0.000000418 0.000000540 12 6 -0.000000574 0.000000148 0.000000059 13 6 0.000000178 -0.000000004 -0.000000026 14 6 0.000000437 -0.000000338 -0.000000452 15 6 0.000000836 -0.000000391 -0.000000582 16 6 -0.000000206 -0.000000451 -0.000000480 17 6 -0.000000072 -0.000000972 -0.000000812 18 6 -0.000000403 -0.000000579 -0.000000251 19 6 -0.000000484 0.000000470 0.000000285 20 6 -0.000000182 -0.000000264 -0.000000021 21 6 -0.000000473 -0.000000570 -0.000000347 22 6 -0.000000826 -0.000000106 -0.000000136 23 6 -0.000000262 0.000000133 0.000000229 24 6 0.000000110 0.000000246 0.000000057 25 6 0.000000075 0.000000130 0.000000083 26 6 0.000000406 -0.000000006 -0.000000120 27 6 0.000000643 0.000000592 0.000000262 28 6 0.000000801 0.000000592 0.000000405 29 6 0.000000743 0.000000396 0.000000093 30 6 0.000000323 0.000000145 -0.000000175 31 6 0.000000129 -0.000000179 -0.000000082 32 1 -0.000001071 0.000001114 0.000001183 33 1 -0.000000649 0.000000356 0.000000521 34 1 0.000000273 0.000000187 0.000000075 35 1 0.000000223 -0.000000709 -0.000000627 36 1 -0.000000320 -0.000001202 -0.000001035 37 1 -0.000000678 -0.000000840 -0.000000507 38 1 -0.000000811 -0.000000413 -0.000000137 39 1 0.000000334 0.000000649 0.000000431 40 1 0.000000397 0.000000213 0.000000014 41 1 0.000000670 0.000000775 0.000000416 42 1 0.000000844 0.000000560 0.000000222 43 1 0.000000330 -0.000000181 -0.000000249 44 1 -0.000000645 -0.000000370 -0.000000148 45 1 -0.000000599 -0.000000231 -0.000000101 46 1 0.000001143 -0.000000138 -0.000000350 47 1 0.000001097 -0.000000676 -0.000000836 48 1 0.000001131 -0.000000279 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000073 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 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= 5.18D-11 DEPred=-1.03D-12 R=-5.05D+01 Trust test=-5.05D+01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 0 Eigenvalues --- 0.00017 0.00252 0.00294 0.00413 0.00472 Eigenvalues --- 0.00750 0.00777 0.00891 0.01296 0.01446 Eigenvalues --- 0.01717 0.01849 0.01937 0.02029 0.02077 Eigenvalues --- 0.02101 0.02153 0.02159 0.02163 0.02178 Eigenvalues --- 0.02182 0.02213 0.02222 0.02261 0.02284 Eigenvalues --- 0.02330 0.02370 0.02429 0.02516 0.02569 Eigenvalues --- 0.02609 0.03033 0.03443 0.04111 0.04604 Eigenvalues --- 0.05096 0.05179 0.05313 0.05456 0.05543 Eigenvalues --- 0.05664 0.05775 0.05853 0.06852 0.07233 Eigenvalues --- 0.07826 0.08512 0.08922 0.09141 0.11368 Eigenvalues --- 0.12259 0.13950 0.14490 0.14724 0.15427 Eigenvalues --- 0.15601 0.15716 0.15813 0.15877 0.15923 Eigenvalues --- 0.15977 0.16022 0.16108 0.16705 0.17124 Eigenvalues --- 0.18301 0.19047 0.19891 0.20351 0.21150 Eigenvalues --- 0.21221 0.22081 0.22220 0.22484 0.22625 Eigenvalues --- 0.23194 0.23374 0.24050 0.24120 0.24910 Eigenvalues --- 0.24965 0.25217 0.26482 0.26904 0.27888 Eigenvalues --- 0.28135 0.28840 0.29311 0.30627 0.31041 Eigenvalues --- 0.32699 0.33673 0.35331 0.36108 0.37540 Eigenvalues --- 0.37928 0.38631 0.40478 0.41063 0.42439 Eigenvalues --- 0.42872 0.43999 0.44139 0.45407 0.45979 Eigenvalues --- 0.46392 0.46450 0.46733 0.47107 0.47795 Eigenvalues --- 0.48399 0.48641 0.48813 0.49676 0.50040 Eigenvalues --- 0.50355 0.50933 0.50992 0.51301 0.51919 Eigenvalues --- 0.53364 0.54878 0.55824 0.56937 0.58700 Eigenvalues --- 0.60009 0.60494 0.61634 0.61940 0.62887 Eigenvalues --- 0.63744 0.65315 0.65849 0.67481 0.67926 Eigenvalues --- 0.71026 0.76849 1.37535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.58973060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70982786D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00001 -0.00001 3.28634 R2 3.24382 -0.00000 0.00000 0.00001 0.00001 3.24382 R3 2.56616 0.00000 0.00000 0.00001 0.00001 2.56618 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00001 0.00001 2.64698 R6 1.84223 -0.00000 0.00000 -0.00001 -0.00001 1.84223 R7 2.54866 -0.00000 0.00000 0.00001 0.00001 2.54867 R8 2.54755 0.00000 0.00000 0.00002 0.00002 2.54757 R9 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71773 R10 2.49635 -0.00000 0.00000 -0.00001 -0.00001 2.49634 R11 2.56604 0.00000 0.00000 -0.00001 -0.00001 2.56602 R12 2.49023 0.00000 0.00000 0.00001 0.00001 2.49024 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 0.00001 0.00001 2.59959 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 0.00002 0.00002 2.04274 R18 2.93835 0.00000 0.00000 0.00001 0.00001 2.93836 R19 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 -0.00000 0.00000 -0.00001 -0.00001 2.06293 R21 2.95482 0.00000 0.00000 0.00001 0.00001 2.95483 R22 2.87260 0.00000 0.00000 0.00001 0.00001 2.87261 R23 2.89666 0.00000 0.00000 0.00002 0.00002 2.89668 R24 2.83740 0.00000 0.00000 -0.00001 -0.00001 2.83739 R25 2.06714 -0.00000 0.00000 -0.00001 -0.00001 2.06713 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00001 -0.00001 2.64889 R35 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00001 0.00001 2.64962 R38 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05094 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00001 -0.00001 2.62029 R41 2.05098 0.00000 0.00000 0.00001 0.00001 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 0.00000 0.00000 0.00001 0.00001 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00001 -0.00001 2.62371 R48 2.63003 0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05045 A1 1.56259 -0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86042 0.00000 0.00000 -0.00001 -0.00001 1.86041 A3 1.91552 -0.00000 0.00000 -0.00001 -0.00001 1.91551 A4 2.10058 0.00000 0.00000 0.00002 0.00002 2.10060 A5 2.26117 -0.00000 0.00000 -0.00001 -0.00001 2.26116 A6 1.78255 0.00000 0.00000 0.00001 0.00001 1.78255 A7 1.78328 -0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 0.00001 0.00001 1.96360 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01516 A10 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14819 A12 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14362 A14 2.21139 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 -0.00002 -0.00002 1.94109 A16 1.91278 0.00000 0.00000 -0.00002 -0.00002 1.91276 A17 1.85838 -0.00000 0.00000 0.00002 0.00002 1.85840 A18 1.93056 -0.00000 0.00000 0.00001 0.00001 1.93056 A19 1.91935 0.00000 0.00000 -0.00001 -0.00001 1.91934 A20 1.89994 0.00000 0.00000 0.00001 0.00001 1.89995 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 0.00000 0.00001 0.00001 1.92891 A23 1.86861 0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89900 -0.00000 0.00000 0.00002 0.00002 1.89901 A26 1.93038 -0.00000 0.00000 -0.00002 -0.00002 1.93035 A27 1.93620 -0.00000 0.00000 0.00001 0.00001 1.93621 A28 1.91501 0.00000 0.00000 -0.00001 -0.00001 1.91500 A29 1.89021 -0.00000 0.00000 -0.00001 -0.00001 1.89020 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91550 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89462 0.00000 0.00000 0.00002 0.00002 1.89463 A33 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00001 -0.00001 1.89416 A39 1.98109 -0.00000 0.00000 -0.00001 -0.00001 1.98108 A40 2.14705 0.00000 0.00000 0.00003 0.00003 2.14708 A41 2.15505 -0.00000 0.00000 -0.00002 -0.00002 2.15503 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 0.00001 0.00001 2.11200 A44 2.24383 -0.00000 0.00000 -0.00001 -0.00001 2.24383 A45 1.99046 -0.00000 0.00000 -0.00001 -0.00001 1.99045 A46 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08319 A47 2.20946 0.00000 0.00000 0.00001 0.00001 2.20947 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A51 2.10785 0.00000 0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 0.00000 -0.00001 -0.00001 2.09101 A55 2.10481 0.00000 0.00000 0.00001 0.00001 2.10482 A56 2.08731 -0.00000 0.00000 -0.00001 -0.00001 2.08731 A57 2.09369 0.00000 0.00000 0.00001 0.00001 2.09369 A58 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09722 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 -0.00001 -0.00001 2.08764 A62 2.10340 0.00000 0.00000 0.00001 0.00001 2.10342 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00001 0.00001 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04737 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00001 0.00001 2.13205 A75 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.14468 -0.00000 0.00000 0.00001 0.00001 3.14469 A85 3.14224 -0.00000 0.00000 0.00002 0.00002 3.14226 D1 -0.00079 0.00000 0.00000 0.00003 0.00003 -0.00076 D2 -3.14071 -0.00000 0.00000 -0.00002 -0.00002 -3.14073 D3 0.00840 -0.00000 0.00000 -0.00004 -0.00004 0.00836 D4 -3.10463 -0.00000 0.00000 -0.00002 -0.00002 -3.10466 D5 1.18929 0.00000 0.00000 0.00001 0.00001 1.18930 D6 -0.92880 -0.00000 0.00000 0.00001 0.00001 -0.92879 D7 -3.03232 0.00000 0.00000 0.00003 0.00003 -3.03229 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04807 0.00000 0.00000 -0.00004 -0.00004 3.04803 D10 -0.01516 0.00000 0.00000 0.00001 0.00001 -0.01515 D11 3.12939 -0.00000 0.00000 0.00000 0.00000 3.12940 D12 -3.03822 0.00000 0.00000 0.00005 0.00005 -3.03817 D13 0.10633 -0.00000 0.00000 0.00004 0.00004 0.10638 D14 -1.58723 -0.00000 0.00000 0.00003 0.00003 -1.58720 D15 2.55585 -0.00000 0.00000 0.00004 0.00004 2.55589 D16 0.50358 -0.00000 0.00000 0.00002 0.00002 0.50360 D17 1.42502 -0.00000 0.00000 -0.00002 -0.00002 1.42500 D18 -0.71509 -0.00000 0.00000 -0.00001 -0.00001 -0.71509 D19 -2.76736 -0.00000 0.00000 -0.00002 -0.00002 -2.76738 D20 -0.00606 -0.00000 0.00000 -0.00001 -0.00001 -0.00607 D21 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00002 0.00002 -0.00258 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00001 -0.00001 0.01045 D25 -3.13423 -0.00000 0.00000 -0.00001 -0.00001 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00001 -0.00001 -0.00715 D27 3.13277 0.00000 0.00000 0.00004 0.00004 3.13281 D28 0.01400 0.00000 0.00000 -0.00002 -0.00002 0.01399 D29 -3.14046 -0.00000 0.00000 0.00001 0.00001 -3.14045 D30 0.88131 0.00000 0.00000 -0.00004 -0.00004 0.88128 D31 3.00777 0.00000 0.00000 -0.00003 -0.00003 3.00774 D32 -1.16144 -0.00000 0.00000 -0.00005 -0.00005 -1.16148 D33 3.01114 0.00000 0.00000 -0.00006 -0.00006 3.01107 D34 -1.14559 0.00000 0.00000 -0.00005 -0.00005 -1.14564 D35 0.96839 -0.00000 0.00000 -0.00007 -0.00007 0.96832 D36 -1.17289 0.00000 0.00000 -0.00005 -0.00005 -1.17294 D37 0.95357 0.00000 0.00000 -0.00004 -0.00004 0.95353 D38 3.06755 -0.00000 0.00000 -0.00006 -0.00006 3.06749 D39 -1.02053 0.00000 0.00000 0.00002 0.00002 -1.02051 D40 1.09889 -0.00000 0.00000 0.00002 0.00002 1.09891 D41 -3.11900 0.00000 0.00000 0.00003 0.00003 -3.11897 D42 3.14064 -0.00000 0.00000 0.00002 0.00002 3.14066 D43 -1.02313 -0.00000 0.00000 0.00001 0.00001 -1.02312 D44 1.04217 -0.00000 0.00000 0.00002 0.00002 1.04219 D45 1.04568 0.00000 0.00000 0.00001 0.00001 1.04570 D46 -3.11809 -0.00000 0.00000 0.00001 0.00001 -3.11808 D47 -1.05279 0.00000 0.00000 0.00001 0.00001 -1.05277 D48 -0.04909 -0.00000 0.00000 0.00008 0.00008 -0.04901 D49 3.13921 -0.00000 0.00000 0.00006 0.00006 3.13928 D50 2.02708 0.00000 0.00000 0.00010 0.00010 2.02718 D51 -1.06780 0.00000 0.00000 0.00008 0.00008 -1.06772 D52 -2.15168 0.00000 0.00000 0.00009 0.00009 -2.15159 D53 1.03663 0.00000 0.00000 0.00007 0.00007 1.03670 D54 0.99809 0.00000 0.00000 -0.00008 -0.00008 0.99801 D55 3.09734 0.00000 0.00000 -0.00008 -0.00008 3.09725 D56 -1.08689 0.00000 0.00000 -0.00009 -0.00009 -1.08698 D57 -1.12103 -0.00000 0.00000 -0.00008 -0.00008 -1.12111 D58 0.97821 -0.00000 0.00000 -0.00008 -0.00008 0.97814 D59 3.07717 -0.00000 0.00000 -0.00008 -0.00008 3.07709 D60 3.08377 0.00000 0.00000 -0.00009 -0.00009 3.08368 D61 -1.10017 0.00000 0.00000 -0.00010 -0.00010 -1.10026 D62 0.99879 0.00000 0.00000 -0.00010 -0.00010 0.99869 D63 2.33915 0.00000 0.00000 0.00004 0.00004 2.33918 D64 -0.80061 -0.00000 0.00000 -0.00002 -0.00002 -0.80063 D65 -1.81224 0.00000 0.00000 0.00004 0.00004 -1.81220 D66 1.33119 -0.00000 0.00000 -0.00002 -0.00002 1.33117 D67 0.27658 0.00000 0.00000 0.00005 0.00005 0.27663 D68 -2.86318 -0.00000 0.00000 -0.00001 -0.00001 -2.86319 D69 -0.01428 0.00000 0.00000 0.00004 0.00004 -0.01425 D70 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D71 3.09600 -0.00000 0.00000 0.00003 0.00003 3.09602 D72 -0.03162 0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 0.00000 0.00000 -0.00001 -0.00001 2.84877 D74 -0.29227 0.00000 0.00000 -0.00001 -0.00001 -0.29229 D75 -0.30746 0.00000 0.00000 0.00002 0.00002 -0.30744 D76 2.83468 -0.00000 0.00000 0.00002 0.00002 2.83469 D77 3.12862 -0.00000 0.00000 -0.00001 -0.00001 3.12861 D78 -0.03686 -0.00000 0.00000 -0.00004 -0.00004 -0.03690 D79 -0.01351 0.00000 0.00000 -0.00001 -0.00001 -0.01352 D80 3.10419 0.00000 0.00000 -0.00003 -0.00003 3.10416 D81 -3.13201 0.00000 0.00000 0.00002 0.00002 -3.13199 D82 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00002 0.00002 0.01013 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00001 -0.00001 0.00698 D86 3.13735 -0.00000 0.00000 -0.00001 -0.00001 3.13735 D87 -3.11091 -0.00000 0.00000 0.00002 0.00002 -3.11090 D88 0.01945 0.00000 0.00000 0.00002 0.00002 0.01947 D89 3.14119 0.00000 0.00000 0.00004 0.00004 3.14123 D90 0.00305 0.00000 0.00000 0.00002 0.00002 0.00307 D91 0.01072 -0.00000 0.00000 0.00004 0.00004 0.01075 D92 -3.12742 -0.00000 0.00000 0.00001 0.00001 -3.12741 D93 3.13866 0.00000 0.00000 -0.00003 -0.00003 3.13862 D94 -0.00083 -0.00000 0.00000 -0.00003 -0.00003 -0.00086 D95 -0.00639 0.00000 0.00000 -0.00001 -0.00001 -0.00640 D96 3.13730 -0.00000 0.00000 -0.00001 -0.00001 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00001 -0.00001 -0.00028 D98 -3.13534 -0.00000 0.00000 0.00001 0.00001 -3.13532 D99 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13919 D100 0.00414 0.00000 0.00000 0.00001 0.00001 0.00414 D101 -3.09797 -0.00000 0.00000 -0.00001 -0.00001 -3.09798 D102 0.02883 -0.00000 0.00000 -0.00001 -0.00001 0.02883 D103 -0.00075 -0.00000 0.00000 0.00001 0.00001 -0.00074 D104 3.12606 -0.00000 0.00000 0.00001 0.00001 3.12608 D105 -0.03498 0.00000 0.00000 -0.00001 -0.00001 -0.03499 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13114 0.00000 0.00000 -0.00003 -0.00003 -3.13116 D108 -0.00107 0.00000 0.00000 -0.00002 -0.00002 -0.00109 D109 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00001 -0.00001 0.01477 D112 -3.12440 0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 -0.00148 0.00000 0.00000 -0.00001 -0.00001 -0.00148 D115 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 -0.00000 0.00000 -0.00001 -0.00001 3.13769 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 0.00001 0.00001 3.14155 D119 -3.13950 -0.00000 0.00000 0.00001 0.00001 -3.13949 D120 0.00201 -0.00000 0.00000 0.00002 0.00002 0.00203 D121 3.13170 -0.00000 0.00000 0.00002 0.00002 3.13172 D122 0.00144 0.00000 0.00000 0.00001 0.00001 0.00145 D123 -0.00981 -0.00000 0.00000 0.00001 0.00001 -0.00980 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.110196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998078 7.959840 6.679529 2 9 0 -2.064824 10.775551 2.823077 3 9 0 2.419883 9.554766 0.018213 4 8 0 1.044878 8.400349 4.454273 5 7 0 1.092523 11.115139 5.123357 6 7 0 2.056426 10.808956 6.015618 7 7 0 2.800401 12.353808 4.535399 8 7 0 -0.522668 7.364164 6.467371 9 7 0 3.819490 4.316960 11.938740 10 6 0 3.054219 11.580001 5.621973 11 6 0 1.557293 12.026516 4.245408 12 6 0 -0.153886 10.397663 5.125052 13 6 0 -0.095293 9.165714 4.178148 14 6 0 -1.388794 8.304644 4.352349 15 6 0 -1.360886 7.081293 3.429159 16 6 0 -1.512537 7.859473 5.780973 17 6 0 -2.201525 7.289063 8.044128 18 6 0 -0.883927 7.042030 7.755052 19 6 0 3.024897 4.784634 11.230547 20 6 0 0.118503 6.472708 8.662156 21 6 0 -0.083095 6.450254 10.049397 22 6 0 0.864728 5.895773 10.894644 23 6 0 2.044324 5.357283 10.361243 24 6 0 2.261042 5.385501 8.977172 25 6 0 1.304646 5.939023 8.139570 26 6 0 0.032421 9.655130 2.744649 27 6 0 1.175252 9.360312 2.002044 28 6 0 1.310849 9.852639 0.711429 29 6 0 0.338003 10.644811 0.116690 30 6 0 -0.807277 10.946619 0.847594 31 6 0 -0.939670 10.451144 2.135437 32 1 0 4.000582 11.588744 6.144607 33 1 0 0.960602 12.413062 3.431132 34 1 0 0.909681 8.007617 5.336227 35 1 0 -2.252692 8.928872 4.106203 36 1 0 -2.738896 7.090517 8.960607 37 1 0 -0.979768 6.890258 10.475560 38 1 0 0.707561 5.883413 11.968441 39 1 0 3.177452 4.971069 8.569268 40 1 0 1.464460 5.958338 7.066808 41 1 0 1.957768 8.757669 2.446295 42 1 0 0.481250 11.014171 -0.893040 43 1 0 -1.600101 11.561027 0.433750 44 1 0 -0.963109 11.069100 4.832412 45 1 0 -0.321310 10.070247 6.152903 46 1 0 -0.468225 6.485626 3.631271 47 1 0 -2.245022 6.457242 3.585090 48 1 0 -1.336914 7.394275 2.382033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865328 0.000000 3 F 8.733340 5.428644 0.000000 4 O 4.635872 4.239414 4.785597 0.000000 5 N 5.395424 3.921154 5.500831 2.796432 0.000000 6 N 5.840056 5.213266 6.137912 3.043422 1.348698 7 N 7.584630 5.393827 5.327701 4.326463 2.190170 8 N 2.554897 5.224623 7.419500 2.753805 4.299422 9 N 9.349284 12.626712 13.095513 8.966035 10.005050 10 C 7.131220 5.889445 5.992168 3.938421 2.076768 11 C 6.573751 4.087502 4.972201 3.668144 1.348115 12 C 4.055713 3.015556 5.780534 2.424096 1.438162 13 C 4.017113 2.882160 4.876734 1.400721 2.470746 14 C 2.850342 2.983466 5.903691 2.437686 3.827567 15 C 3.743948 3.809253 5.660992 2.928902 5.016118 16 C 1.739054 4.190189 7.179648 2.931391 4.221156 17 C 1.716558 6.279623 9.534471 4.966000 5.832710 18 C 2.543376 6.297466 8.779959 4.057150 5.236639 19 C 8.189623 11.510079 12.199862 7.931694 9.005950 20 C 3.981890 7.574709 9.461140 4.720196 5.918105 21 C 4.704465 8.651887 10.794793 6.031634 6.885427 22 C 6.078556 9.876472 11.580306 6.912578 7.784692 23 C 6.764181 10.152176 11.168624 6.719482 7.841829 24 C 6.290051 9.254115 9.882861 5.570007 7.003291 25 C 4.972812 7.937911 8.959564 4.439259 5.994557 26 C 5.247972 2.379061 3.625397 2.349970 2.985581 27 C 6.423151 3.629751 2.350001 2.636655 3.581739 28 C 7.600510 4.087296 1.341356 4.023527 4.594201 29 C 7.836412 3.621491 2.352046 4.934765 5.085000 30 C 6.908829 2.348025 3.611051 4.787703 4.681858 31 C 5.576057 1.357962 4.070962 3.677118 3.674012 32 H 7.901666 6.962974 6.645930 4.664684 3.118343 33 H 6.786341 3.493477 4.684803 4.141954 2.136734 34 H 4.132472 4.777558 5.740701 0.974864 3.120166 35 H 2.848969 2.256531 6.239901 3.357746 4.123691 36 H 2.454835 7.190488 10.613762 6.028238 6.752913 37 H 4.430286 8.650627 11.314298 6.529584 7.126716 38 H 6.783502 10.735773 12.618195 7.931676 8.624056 39 H 7.116252 9.705266 9.731635 5.765502 7.346484 40 H 4.906144 7.326025 7.970560 3.600668 5.523399 41 H 6.566370 4.516090 2.597017 2.234506 3.670555 42 H 8.875723 4.510982 2.592016 5.978587 6.048213 43 H 7.343885 2.557699 4.511987 5.757639 5.425998 44 H 4.149752 2.310276 6.075719 3.361136 2.076630 45 H 3.449092 3.824270 6.739012 2.745975 2.037324 46 H 4.226741 4.648200 5.551125 2.575457 5.108292 47 H 3.521426 4.388727 6.639172 3.918493 5.933083 48 H 4.641961 3.486747 4.936485 3.313502 5.221288 6 7 8 9 10 6 N 0.000000 7 N 2.265197 0.000000 8 N 4.326939 6.298560 0.000000 9 N 8.963134 10.974467 7.620739 0.000000 10 C 1.321006 1.357882 5.593041 9.656032 0.000000 11 C 2.205727 1.317776 5.567844 11.123944 2.082089 12 C 2.418212 3.591937 3.337654 9.959367 3.454966 13 C 3.272069 4.321645 2.944278 9.953026 4.222894 14 C 4.572482 5.829117 2.471436 10.029016 5.663945 15 C 5.680076 6.807312 3.164389 10.338801 6.673826 16 C 4.635948 6.352318 1.302426 8.882455 5.892612 17 C 5.885121 7.936126 2.304423 7.762346 7.204292 18 C 5.085375 7.221872 1.375646 6.859401 6.375908 19 C 8.026574 10.107810 6.475110 1.162598 8.811015 20 C 5.437164 7.668770 2.454154 5.392640 6.629147 21 C 6.312465 8.577335 3.722817 4.832259 7.467204 22 C 7.025981 9.267850 4.866394 3.509046 8.056388 23 C 6.971753 9.135835 5.077328 2.592679 7.886875 24 C 6.182761 8.281157 4.238308 3.513036 7.089311 25 C 5.365873 7.508449 2.857683 4.836240 6.420276 26 C 4.015862 4.260442 4.406280 11.285798 4.595148 27 C 4.357041 4.244999 5.177517 11.452742 4.643427 28 C 5.441034 4.805972 6.533388 12.766735 5.489678 29 C 6.146322 5.339388 7.199621 13.853638 6.209713 30 C 5.910010 5.347470 6.670598 13.724899 6.173088 31 C 4.915326 4.834055 5.335634 12.505302 5.420461 32 H 2.098678 2.148327 6.197664 9.299656 1.081123 33 H 3.233195 2.146573 6.075377 12.087162 3.142770 34 H 3.102273 4.806821 1.935237 8.104388 4.176436 35 H 5.074355 6.119490 3.319097 10.931137 6.122855 36 H 6.744988 8.829978 3.347055 7.718440 8.053703 37 H 6.668265 8.912103 4.061910 5.638762 7.862828 38 H 7.843247 10.074528 5.828196 3.484072 8.845089 39 H 6.469834 8.421348 4.882188 3.491907 7.237384 40 H 4.998392 7.006769 2.506861 5.654733 6.018138 41 H 4.117958 4.243419 4.925796 10.643890 4.387789 42 H 7.088925 6.053184 8.276838 14.854328 7.027498 43 H 6.715136 6.067656 7.428264 14.636026 6.969986 44 H 3.253498 3.987819 4.073528 10.907087 4.125937 45 H 2.493626 4.192381 2.731725 9.149997 3.735699 46 H 5.545283 6.777679 2.969554 9.596960 6.505626 47 H 6.583869 7.818496 3.478009 10.542418 7.646797 48 H 6.031397 6.808181 4.165800 11.286674 6.877468 11 12 13 14 15 11 C 0.000000 12 C 2.520927 0.000000 13 C 3.304505 1.554914 0.000000 14 C 4.747968 2.550058 1.563628 0.000000 15 C 5.799764 3.915509 2.550985 1.532856 0.000000 16 C 5.398710 2.952723 2.506770 1.501484 2.481852 17 C 7.141600 4.730457 4.785795 3.914226 4.695507 18 C 6.566754 4.325521 4.233937 3.664352 4.352285 19 C 10.168131 8.881882 8.869373 8.898357 9.239664 20 C 7.240342 5.290611 5.234913 4.919590 5.472040 21 C 8.214126 6.311594 6.468805 6.131881 6.771891 22 C 9.070722 7.388692 7.531631 7.326844 7.879866 23 C 9.061970 7.593105 7.570520 7.521971 7.913372 24 C 8.184616 6.767013 6.547745 6.575081 6.839191 25 C 7.230899 5.576209 5.297568 5.214770 5.531529 26 C 3.193898 2.500477 1.520118 2.535422 3.005743 27 C 3.505321 3.549068 2.527367 3.634928 3.696293 28 C 4.156378 4.682154 3.803583 4.789641 4.712173 29 C 4.521292 5.038524 4.344066 5.137997 5.153380 30 C 4.278143 4.361757 3.843323 4.427359 4.680994 31 C 3.628856 3.091620 2.556946 3.118313 3.634149 32 H 3.125422 4.440470 5.149197 6.560707 7.512397 33 H 1.080973 2.858896 3.495456 4.821556 5.815245 34 H 4.214360 2.624517 1.921538 2.517783 3.106519 35 H 4.912307 2.756880 2.171553 1.093877 2.160383 36 H 8.065633 5.686033 5.845254 4.953071 5.700519 37 H 8.463606 6.450729 6.754065 6.297738 7.059286 38 H 9.904797 8.243332 8.491569 8.262077 8.867510 39 H 8.432082 7.239361 6.898394 7.053065 7.174279 40 H 6.692660 5.108529 4.589602 4.584158 4.740897 41 H 3.752672 3.784759 2.716777 3.877854 3.845741 42 H 5.346621 6.082838 5.428273 6.192957 6.127185 43 H 4.971373 5.045123 4.692812 5.099422 5.394230 44 H 2.759284 1.091471 2.191813 2.837937 4.246169 45 H 3.315822 1.091655 2.183786 2.738407 4.175326 46 H 5.931387 4.199312 2.760621 2.162459 1.092022 47 H 6.775723 4.719242 3.508400 2.175938 1.093367 48 H 5.771157 4.236042 2.811699 2.171085 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433504 0.000000 18 C 2.227185 1.371370 0.000000 19 C 7.729218 6.613691 5.696824 0.000000 20 C 3.589515 2.535926 1.466911 4.230054 0.000000 21 C 4.716847 3.035202 2.501109 3.718739 1.401993 22 C 5.971360 4.412324 3.772100 2.452303 2.423574 23 C 6.315939 5.208457 4.266762 1.430084 2.799975 24 C 5.529569 4.940509 3.758789 2.454020 2.423166 25 C 4.145796 3.758318 2.480792 3.721024 1.401732 26 C 3.851044 6.218783 5.724694 10.231672 6.719531 27 C 4.874118 7.224920 6.535423 10.465337 7.335670 28 C 6.135511 8.525091 7.894884 11.801462 8.721220 29 C 6.577743 8.975217 8.533330 12.848303 9.512076 30 C 5.862260 8.192176 7.935028 12.667334 9.052089 31 C 4.509420 6.819360 6.573070 11.425768 7.716588 32 H 6.665897 7.782131 6.864734 8.550711 6.898000 33 H 5.689758 7.585126 7.137686 11.103383 7.959933 34 H 2.467162 4.186723 3.162294 7.043066 3.747494 35 H 2.120447 4.266010 4.329872 9.786927 5.693154 36 H 3.493611 1.080797 2.212832 6.609919 2.938620 37 H 4.823108 2.750199 2.726423 4.587047 2.160783 38 H 6.864285 5.083194 4.650578 2.668679 3.409660 39 H 6.173610 5.880668 4.631050 2.672160 3.408918 40 H 3.759016 4.020626 2.676376 4.598833 2.149724 41 H 4.895901 7.126869 6.261114 9.699838 6.873199 42 H 7.646552 10.047223 9.614110 13.865737 10.585756 43 H 6.503996 8.748100 8.633407 13.560271 9.826049 44 H 3.391659 5.112482 4.976484 9.815032 6.079773 45 H 2.538676 3.853170 3.471818 8.057126 4.408182 46 H 2.756675 4.808653 4.181861 8.534886 5.064999 47 H 2.706415 4.536170 4.425284 9.435183 5.600275 48 H 3.435119 5.728695 5.403574 10.204500 6.512101 21 22 23 24 25 21 C 0.000000 22 C 1.385735 0.000000 23 C 2.412000 1.402118 0.000000 24 C 2.788968 2.426266 1.401219 0.000000 25 C 2.415496 2.790310 2.412753 1.386600 0.000000 26 C 7.977713 9.013762 8.973948 7.876600 6.673318 27 C 8.649379 9.548706 9.308906 8.101264 7.027886 28 C 10.035784 10.934060 10.670760 9.443554 8.396053 29 C 10.790287 11.789617 11.654198 10.481725 9.351226 30 C 10.267177 11.368811 11.396571 10.316524 9.094457 31 C 8.909074 10.036482 10.124995 9.094759 7.838738 32 H 7.637269 8.050239 7.774192 7.037730 6.570182 33 H 8.969159 9.908999 9.949116 9.046343 8.012549 34 H 5.062110 5.946251 5.793313 4.685953 3.506253 35 H 6.795017 8.062315 8.387259 7.526992 6.153202 36 H 2.940864 4.260754 5.276844 5.282683 4.283722 37 H 1.085929 2.137007 3.392377 3.874573 3.402977 38 H 2.151552 1.085309 2.155652 3.407185 3.875547 39 H 3.874266 3.407512 2.155067 1.085332 2.151506 40 H 3.395989 3.875038 3.398648 2.147598 1.084772 41 H 8.203441 8.986644 8.614900 7.356347 6.386290 42 H 11.869488 12.856693 12.692615 11.500899 10.393419 43 H 10.994634 12.149106 12.260644 11.226558 9.971166 44 H 7.023183 8.176489 8.499264 7.738055 6.511352 45 H 5.323886 6.427832 6.746731 6.049123 4.863907 46 H 6.429768 7.408189 7.271766 6.102281 4.875100 47 H 6.816248 7.963376 8.094729 7.108290 5.797583 48 H 7.826347 8.919489 8.902241 7.776653 6.499602 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387970 0.000000 29 C 2.824715 2.430120 1.388409 0.000000 30 C 2.443738 2.789184 2.387842 1.391752 0.000000 31 C 1.396331 2.383402 2.729623 2.396934 1.386205 32 H 5.571793 5.487187 6.306200 7.116268 7.182352 33 H 2.989811 3.377521 3.751696 3.807869 3.456953 34 H 3.193769 3.607920 4.995378 5.875812 5.633250 35 H 2.757358 4.045297 5.007660 5.056912 4.096226 36 H 7.272934 8.300248 9.595764 10.015746 9.188126 37 H 8.272607 9.085469 10.457576 11.096818 10.448998 38 H 9.987993 10.565824 11.951529 12.777773 12.312759 39 H 8.109120 8.148784 9.437138 10.568816 10.545592 40 H 5.864986 6.108102 7.455201 8.457900 8.289895 41 H 2.145091 1.082991 2.151099 3.407639 3.872057 42 H 3.909121 3.405643 2.147490 1.084667 2.166719 43 H 3.411426 3.873664 3.386638 2.167077 1.085050 44 H 2.710931 3.937452 4.861395 4.910289 3.989744 45 H 3.451615 4.469154 5.685151 6.099236 5.399120 46 H 3.329039 3.690423 4.798684 5.504644 5.269182 47 H 4.014919 4.757323 5.694810 6.019763 5.451193 48 H 2.667964 3.212580 3.980592 4.301524 3.905658 31 32 33 34 35 31 C 0.000000 32 H 6.463255 0.000000 33 H 3.023075 4.157394 0.000000 34 H 4.431251 4.799126 4.799992 0.000000 35 H 2.815184 7.094607 4.787542 3.516003 0.000000 36 H 7.817543 8.578139 8.520027 5.223918 5.213557 37 H 9.068582 8.101655 9.159168 5.588493 6.807715 38 H 10.966563 8.792715 10.751093 6.967020 8.936034 39 H 9.400856 7.095783 9.311182 4.981562 8.066574 40 H 7.091091 6.243704 7.425327 2.739021 5.604148 41 H 3.370407 5.085822 3.914862 3.164296 4.529082 42 H 3.392298 7.889506 4.570026 6.930129 6.067565 43 H 2.136293 7.998894 4.033295 6.554388 4.565198 44 H 2.766964 5.160438 2.733218 3.624066 2.602111 45 H 4.082583 4.580901 3.813151 2.537074 3.036767 46 H 4.264401 7.233873 6.100501 2.668700 3.062570 47 H 4.444850 8.478856 6.765465 3.927123 2.525979 48 H 3.092420 7.761404 5.618489 3.761734 2.483224 36 37 38 39 40 36 H 0.000000 37 H 2.330176 0.000000 38 H 4.730986 2.467693 0.000000 39 H 6.296696 4.959810 4.299664 0.000000 40 H 4.747263 4.296780 4.960294 2.483229 0.000000 41 H 8.202091 8.751311 10.024751 7.301832 5.424827 42 H 11.084167 12.181392 13.848957 11.546595 9.480893 43 H 9.694824 11.092288 13.061765 11.508223 9.207558 44 H 6.002045 7.021974 8.978052 8.264038 6.083216 45 H 4.754651 5.406594 7.239381 6.639411 4.575150 46 H 5.824402 6.875296 8.441181 6.322077 3.976961 47 H 5.435175 7.019042 8.906604 7.513585 5.111900 48 H 6.733161 8.117067 9.917752 8.033262 5.644177 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956570 2.528130 0.000000 44 H 4.423550 5.905082 4.471686 0.000000 45 H 4.544888 7.154049 6.047019 1.775757 0.000000 46 H 3.528710 6.471370 6.104505 4.764020 4.385171 47 H 4.924659 6.946353 6.032868 4.946549 4.831991 48 H 3.566217 5.209172 4.607266 4.432655 4.734104 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772247 1.774835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343051 0.0740530 0.0660926 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2707903216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2164285569 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000088 0.000001 -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(RAPFD) = -1794.24254068 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002236 0.000001602 0.000001571 2 9 0.000003766 -0.000001556 -0.000002716 3 9 0.000001629 0.000000523 0.000000003 4 8 -0.000005198 0.000005564 -0.000003058 5 7 0.000011179 0.000007562 0.000000166 6 7 -0.000009617 -0.000003220 0.000000947 7 7 -0.000007914 0.000005755 -0.000004754 8 7 0.000003873 -0.000003349 0.000003796 9 7 -0.000003182 0.000002100 -0.000003029 10 6 0.000001248 -0.000001795 0.000002727 11 6 -0.000002908 -0.000002713 0.000000381 12 6 0.000003560 -0.000001492 -0.000007785 13 6 -0.000000214 -0.000002286 -0.000002770 14 6 0.000004798 -0.000002641 -0.000003075 15 6 0.000000272 0.000002072 0.000001908 16 6 0.000001377 -0.000006781 0.000001827 17 6 -0.000000187 -0.000003347 -0.000001869 18 6 -0.000000969 0.000006455 -0.000006240 19 6 0.000001668 0.000000565 0.000005621 20 6 -0.000002770 0.000000349 0.000002548 21 6 0.000002016 0.000000777 -0.000000770 22 6 0.000002231 -0.000001883 -0.000002256 23 6 -0.000001561 -0.000000424 -0.000000697 24 6 0.000004390 -0.000002403 0.000005059 25 6 -0.000001069 -0.000000177 -0.000005163 26 6 -0.000000918 0.000002311 0.000000067 27 6 -0.000000745 0.000000447 0.000002499 28 6 0.000003672 -0.000000141 0.000000550 29 6 0.000000010 0.000002564 -0.000001613 30 6 -0.000001986 -0.000000414 0.000001616 31 6 -0.000001884 -0.000001041 0.000002956 32 1 -0.000000358 0.000000933 0.000001882 33 1 0.000003014 -0.000001745 0.000004706 34 1 0.000000358 -0.000001711 0.000003668 35 1 -0.000003634 0.000000816 -0.000000753 36 1 -0.000001589 -0.000001452 -0.000001233 37 1 -0.000001420 -0.000001741 -0.000000488 38 1 -0.000001612 -0.000000259 -0.000001275 39 1 -0.000001923 0.000001641 0.000000449 40 1 0.000000307 0.000000694 0.000000391 41 1 0.000000932 0.000001407 0.000000466 42 1 0.000000946 0.000000251 -0.000000259 43 1 0.000001152 -0.000000681 0.000000134 44 1 -0.000002150 -0.000001604 0.000000301 45 1 -0.000000056 -0.000000353 0.000004540 46 1 0.000000676 0.000000202 0.000000341 47 1 0.000001434 -0.000000370 -0.000000859 48 1 0.000001594 0.000000990 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011179 RMS 0.000002916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006106 RMS 0.000001677 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 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= 1.74D-09 DEPred=-2.11D-11 R=-8.24D+01 Trust test=-8.24D+01 RLast= 4.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 1 Eigenvalues --- 0.00083 0.00197 0.00258 0.00338 0.00420 Eigenvalues --- 0.00743 0.00859 0.00955 0.01386 0.01508 Eigenvalues --- 0.01647 0.01864 0.01889 0.02017 0.02095 Eigenvalues --- 0.02117 0.02151 0.02161 0.02162 0.02175 Eigenvalues --- 0.02187 0.02201 0.02216 0.02258 0.02295 Eigenvalues --- 0.02328 0.02350 0.02378 0.02455 0.02539 Eigenvalues --- 0.02589 0.03116 0.03303 0.04374 0.04539 Eigenvalues --- 0.04696 0.05120 0.05325 0.05523 0.05547 Eigenvalues --- 0.05652 0.05787 0.05866 0.07130 0.07353 Eigenvalues --- 0.08023 0.08478 0.08551 0.09029 0.11443 Eigenvalues --- 0.12378 0.14140 0.14712 0.15001 0.15130 Eigenvalues --- 0.15568 0.15675 0.15824 0.15899 0.15907 Eigenvalues --- 0.15977 0.16030 0.16142 0.16543 0.17349 Eigenvalues --- 0.18799 0.19220 0.19751 0.20552 0.21244 Eigenvalues --- 0.21949 0.22142 0.22293 0.22593 0.22708 Eigenvalues --- 0.23224 0.23591 0.24017 0.24159 0.24914 Eigenvalues --- 0.25102 0.25942 0.26779 0.26837 0.28206 Eigenvalues --- 0.28374 0.29081 0.29839 0.30579 0.31310 Eigenvalues --- 0.32495 0.33820 0.35005 0.36289 0.37191 Eigenvalues --- 0.38411 0.39919 0.40429 0.40766 0.42799 Eigenvalues --- 0.42914 0.43723 0.44192 0.45279 0.45696 Eigenvalues --- 0.46332 0.46482 0.46830 0.46929 0.47677 Eigenvalues --- 0.48315 0.48532 0.48854 0.49312 0.50049 Eigenvalues --- 0.50227 0.50496 0.50904 0.51251 0.51803 Eigenvalues --- 0.53295 0.54255 0.54896 0.56234 0.58617 Eigenvalues --- 0.59715 0.60221 0.61761 0.61976 0.62795 Eigenvalues --- 0.63694 0.65327 0.65788 0.67608 0.68043 Eigenvalues --- 0.70913 0.76835 1.36806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.13364967D-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: 0.08466 0.91534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00001 -0.00000 0.00001 3.28634 R2 3.24382 -0.00000 -0.00001 -0.00000 -0.00001 3.24382 R3 2.56618 -0.00000 -0.00001 -0.00000 -0.00001 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53480 R5 2.64698 -0.00001 -0.00001 0.00000 -0.00001 2.64697 R6 1.84223 0.00000 0.00001 0.00000 0.00001 1.84223 R7 2.54867 -0.00001 -0.00001 -0.00000 -0.00001 2.54866 R8 2.54757 -0.00001 -0.00001 -0.00000 -0.00002 2.54755 R9 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49634 0.00000 0.00001 0.00000 0.00001 2.49635 R11 2.56602 0.00001 0.00001 0.00000 0.00001 2.56604 R12 2.49024 -0.00001 -0.00001 0.00000 -0.00001 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 0.00000 2.46123 R14 2.59959 -0.00000 -0.00001 -0.00000 -0.00001 2.59958 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R17 2.04274 -0.00001 -0.00001 -0.00000 -0.00002 2.04273 R18 2.93836 -0.00000 -0.00001 0.00000 -0.00001 2.93835 R19 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R20 2.06293 0.00000 0.00001 -0.00000 0.00001 2.06294 R21 2.95483 -0.00000 -0.00001 -0.00000 -0.00001 2.95482 R22 2.87261 -0.00000 -0.00001 0.00000 -0.00000 2.87260 R23 2.89668 -0.00001 -0.00002 -0.00000 -0.00002 2.89666 R24 2.83739 0.00000 0.00001 0.00000 0.00001 2.83740 R25 2.06713 0.00000 0.00001 -0.00000 0.00001 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 -0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 -0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00001 2.64938 R34 2.64889 0.00000 0.00001 -0.00000 0.00001 2.64889 R35 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64962 -0.00000 -0.00001 -0.00000 -0.00001 2.64961 R38 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 -0.00000 -0.00000 2.64792 R40 2.62029 0.00001 0.00001 0.00000 0.00001 2.62030 R41 2.05098 -0.00000 -0.00001 -0.00000 -0.00001 2.05097 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00001 -0.00000 -0.00001 2.63868 R45 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62288 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62371 0.00000 0.00001 0.00000 0.00001 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R51 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 -0.00000 -0.00000 -0.00000 -0.00001 1.56259 A2 1.86041 0.00000 0.00001 0.00000 0.00002 1.86042 A3 1.91551 0.00001 0.00001 0.00000 0.00001 1.91552 A4 2.10060 -0.00000 -0.00001 -0.00001 -0.00002 2.10058 A5 2.26116 -0.00000 0.00000 0.00000 0.00001 2.26117 A6 1.78255 -0.00000 -0.00001 -0.00000 -0.00001 1.78255 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00000 1.78328 A8 1.96360 -0.00000 -0.00001 -0.00000 -0.00001 1.96359 A9 2.01516 -0.00000 -0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14819 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A13 2.14362 -0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 -0.00000 -0.00000 -0.00000 2.21138 A15 1.94109 0.00000 0.00002 0.00000 0.00002 1.94110 A16 1.91276 0.00000 0.00001 0.00000 0.00002 1.91278 A17 1.85840 -0.00000 -0.00002 -0.00001 -0.00003 1.85837 A18 1.93056 -0.00000 -0.00001 0.00000 -0.00000 1.93056 A19 1.91934 0.00000 0.00000 0.00000 0.00001 1.91935 A20 1.89995 0.00000 -0.00001 -0.00000 -0.00001 1.89994 A21 1.92148 -0.00000 -0.00000 -0.00000 -0.00000 1.92148 A22 1.92891 -0.00000 -0.00001 -0.00000 -0.00001 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 0.00000 1.86861 A24 1.91483 0.00000 0.00000 0.00000 0.00001 1.91484 A25 1.89901 -0.00000 -0.00001 -0.00000 -0.00002 1.89900 A26 1.93035 0.00000 0.00002 0.00000 0.00002 1.93038 A27 1.93621 -0.00000 -0.00001 -0.00000 -0.00001 1.93620 A28 1.91500 0.00000 0.00001 0.00000 0.00001 1.91501 A29 1.89020 0.00000 0.00001 0.00000 0.00001 1.89021 A30 1.91550 -0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91165 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89463 -0.00000 -0.00001 -0.00000 -0.00002 1.89462 A33 1.91638 -0.00000 -0.00000 0.00000 0.00000 1.91638 A34 1.93360 0.00000 0.00000 0.00000 0.00001 1.93361 A35 1.92709 -0.00000 -0.00001 -0.00000 -0.00001 1.92708 A36 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 -0.00000 0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00001 1.89416 A39 1.98108 0.00000 0.00001 0.00000 0.00001 1.98109 A40 2.14708 -0.00000 -0.00002 -0.00000 -0.00003 2.14705 A41 2.15503 0.00000 0.00002 0.00000 0.00002 2.15505 A42 1.92694 0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11200 -0.00000 -0.00001 -0.00000 -0.00001 2.11199 A44 2.24383 0.00000 0.00001 0.00000 0.00001 2.24384 A45 1.99045 0.00000 0.00001 0.00000 0.00001 1.99046 A46 2.08319 -0.00000 -0.00000 -0.00000 -0.00000 2.08318 A47 2.20947 -0.00000 -0.00001 -0.00000 -0.00001 2.20946 A48 2.11744 -0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07656 -0.00000 -0.00000 -0.00000 -0.00000 2.07655 A51 2.10784 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 -0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00001 0.00000 0.00001 2.09101 A55 2.10482 -0.00000 -0.00001 -0.00000 -0.00001 2.10481 A56 2.08731 -0.00000 0.00000 0.00000 0.00001 2.08731 A57 2.09369 -0.00000 -0.00001 -0.00000 -0.00001 2.09369 A58 2.09722 0.00000 0.00001 0.00000 0.00001 2.09723 A59 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08764 0.00000 0.00001 0.00000 0.00001 2.08765 A62 2.10342 -0.00000 -0.00001 -0.00000 -0.00001 2.10340 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 0.00000 2.09772 A66 2.09785 -0.00000 -0.00001 -0.00000 -0.00001 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 0.00000 2.13706 A68 2.04737 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13205 -0.00000 -0.00001 -0.00000 -0.00001 2.13204 A75 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 -0.00000 0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 -0.00000 0.00000 2.12201 A78 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14434 0.00000 -0.00000 -0.00000 -0.00000 2.14433 A84 3.14469 -0.00000 -0.00001 -0.00000 -0.00001 3.14468 A85 3.14226 -0.00000 -0.00002 -0.00002 -0.00003 3.14222 D1 -0.00076 -0.00000 -0.00003 -0.00000 -0.00003 -0.00078 D2 -3.14073 -0.00000 0.00002 -0.00000 0.00002 -3.14071 D3 0.00836 0.00000 0.00003 0.00000 0.00004 0.00840 D4 -3.10466 0.00000 0.00002 0.00000 0.00002 -3.10463 D5 1.18930 0.00000 -0.00001 0.00000 -0.00000 1.18929 D6 -0.92879 -0.00000 -0.00001 0.00000 -0.00000 -0.92879 D7 -3.03229 -0.00000 -0.00003 0.00000 -0.00002 -3.03232 D8 0.01233 0.00000 -0.00000 0.00000 0.00000 0.01233 D9 3.04803 0.00000 0.00003 -0.00001 0.00003 3.04806 D10 -0.01515 -0.00000 -0.00001 -0.00000 -0.00001 -0.01516 D11 3.12940 -0.00000 -0.00000 -0.00000 -0.00001 3.12939 D12 -3.03817 -0.00000 -0.00004 0.00001 -0.00004 -3.03821 D13 0.10638 0.00000 -0.00004 0.00001 -0.00003 0.10634 D14 -1.58720 -0.00000 -0.00002 -0.00003 -0.00006 -1.58726 D15 2.55589 -0.00000 -0.00004 -0.00004 -0.00008 2.55581 D16 0.50360 0.00000 -0.00002 -0.00003 -0.00006 0.50355 D17 1.42500 -0.00000 0.00002 -0.00004 -0.00003 1.42498 D18 -0.71509 -0.00000 0.00001 -0.00005 -0.00005 -0.71514 D19 -2.76738 0.00000 0.00002 -0.00005 -0.00003 -2.76740 D20 -0.00607 0.00000 0.00001 -0.00000 0.00001 -0.00606 D21 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D22 -0.00258 -0.00000 -0.00001 -0.00000 -0.00001 -0.00259 D23 -3.13629 -0.00000 -0.00000 0.00000 -0.00000 -3.13629 D24 0.01045 0.00000 0.00001 0.00000 0.00001 0.01047 D25 -3.13423 0.00000 0.00001 0.00000 0.00001 -3.13423 D26 -0.00715 0.00000 0.00001 -0.00000 0.00001 -0.00714 D27 3.13281 -0.00000 -0.00004 -0.00000 -0.00004 3.13277 D28 0.01399 0.00000 0.00002 0.00000 0.00002 0.01401 D29 -3.14045 -0.00000 -0.00001 -0.00000 -0.00001 -3.14046 D30 0.88128 -0.00000 0.00003 -0.00002 0.00001 0.88129 D31 3.00774 -0.00000 0.00002 -0.00002 0.00000 3.00774 D32 -1.16148 -0.00000 0.00004 -0.00002 0.00002 -1.16146 D33 3.01107 0.00000 0.00006 -0.00001 0.00004 3.01112 D34 -1.14564 0.00000 0.00005 -0.00001 0.00003 -1.14561 D35 0.96832 0.00000 0.00007 -0.00001 0.00005 0.96837 D36 -1.17294 0.00000 0.00004 -0.00002 0.00003 -1.17291 D37 0.95353 -0.00000 0.00004 -0.00002 0.00002 0.95355 D38 3.06749 0.00000 0.00005 -0.00001 0.00004 3.06753 D39 -1.02051 -0.00000 -0.00002 -0.00001 -0.00003 -1.02053 D40 1.09891 -0.00000 -0.00002 -0.00001 -0.00002 1.09888 D41 -3.11897 -0.00000 -0.00002 -0.00001 -0.00003 -3.11900 D42 3.14066 -0.00000 -0.00001 -0.00001 -0.00002 3.14064 D43 -1.02312 0.00000 -0.00001 -0.00001 -0.00002 -1.02313 D44 1.04219 0.00000 -0.00002 -0.00001 -0.00002 1.04217 D45 1.04570 -0.00000 -0.00001 -0.00001 -0.00002 1.04568 D46 -3.11808 -0.00000 -0.00001 -0.00001 -0.00001 -3.11809 D47 -1.05277 0.00000 -0.00001 -0.00001 -0.00002 -1.05279 D48 -0.04901 -0.00000 -0.00008 0.00000 -0.00007 -0.04908 D49 3.13928 -0.00000 -0.00006 0.00001 -0.00005 3.13923 D50 2.02718 -0.00000 -0.00009 0.00000 -0.00009 2.02709 D51 -1.06772 -0.00000 -0.00007 0.00000 -0.00006 -1.06779 D52 -2.15159 -0.00000 -0.00008 0.00000 -0.00008 -2.15167 D53 1.03670 -0.00000 -0.00006 0.00001 -0.00005 1.03664 D54 0.99801 0.00000 0.00007 0.00001 0.00008 0.99809 D55 3.09725 0.00000 0.00008 0.00001 0.00008 3.09734 D56 -1.08698 0.00000 0.00008 0.00001 0.00009 -1.08689 D57 -1.12111 -0.00000 0.00007 0.00001 0.00007 -1.12103 D58 0.97814 -0.00000 0.00007 0.00001 0.00008 0.97821 D59 3.07709 -0.00000 0.00007 0.00001 0.00008 3.07717 D60 3.08368 0.00000 0.00009 0.00001 0.00009 3.08377 D61 -1.10026 0.00000 0.00009 0.00001 0.00009 -1.10017 D62 0.99869 0.00000 0.00009 0.00001 0.00010 0.99879 D63 2.33918 -0.00000 -0.00003 0.00000 -0.00003 2.33915 D64 -0.80063 0.00000 0.00002 0.00001 0.00002 -0.80060 D65 -1.81220 -0.00000 -0.00003 0.00000 -0.00003 -1.81223 D66 1.33117 0.00000 0.00002 0.00001 0.00002 1.33120 D67 0.27663 -0.00000 -0.00004 0.00000 -0.00004 0.27659 D68 -2.86319 0.00000 0.00001 0.00000 0.00001 -2.86317 D69 -0.01425 -0.00000 -0.00003 -0.00001 -0.00004 -0.01429 D70 3.14129 -0.00000 -0.00001 0.00000 -0.00001 3.14128 D71 3.09602 -0.00000 -0.00002 -0.00000 -0.00003 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84877 0.00000 0.00001 0.00002 0.00003 2.84880 D74 -0.29229 0.00000 0.00001 0.00002 0.00004 -0.29225 D75 -0.30744 -0.00000 -0.00002 0.00002 -0.00000 -0.30744 D76 2.83469 -0.00000 -0.00001 0.00002 0.00000 2.83470 D77 3.12861 0.00000 0.00001 0.00000 0.00001 3.12862 D78 -0.03690 0.00000 0.00004 0.00001 0.00004 -0.03686 D79 -0.01352 0.00000 0.00001 0.00000 0.00001 -0.01351 D80 3.10416 0.00000 0.00003 0.00001 0.00004 3.10420 D81 -3.13199 -0.00000 -0.00002 -0.00000 -0.00002 -3.13201 D82 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00312 D83 0.01013 -0.00000 -0.00001 -0.00000 -0.00002 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 0.00000 -3.13794 D85 0.00698 0.00000 0.00001 0.00000 0.00001 0.00699 D86 3.13735 0.00000 0.00001 0.00000 0.00001 3.13736 D87 -3.11090 -0.00000 -0.00001 -0.00000 -0.00002 -3.11091 D88 0.01947 -0.00000 -0.00002 -0.00000 -0.00002 0.01945 D89 3.14123 -0.00000 -0.00004 -0.00000 -0.00004 3.14119 D90 0.00307 -0.00000 -0.00002 -0.00000 -0.00002 0.00305 D91 0.01075 -0.00000 -0.00003 -0.00001 -0.00004 0.01072 D92 -3.12741 -0.00000 -0.00001 -0.00000 -0.00002 -3.12743 D93 3.13862 0.00000 0.00003 0.00000 0.00003 3.13866 D94 -0.00086 0.00000 0.00003 0.00000 0.00003 -0.00083 D95 -0.00640 0.00000 0.00001 0.00000 0.00001 -0.00639 D96 3.13730 -0.00000 0.00001 0.00000 0.00001 3.13730 D97 -0.00028 0.00000 0.00001 0.00000 0.00001 -0.00027 D98 -3.13532 -0.00000 -0.00001 -0.00000 -0.00001 -3.13534 D99 3.13919 0.00000 0.00001 0.00000 0.00001 3.13920 D100 0.00414 -0.00000 -0.00001 -0.00000 -0.00001 0.00414 D101 -3.09798 -0.00000 0.00001 0.00000 0.00001 -3.09797 D102 0.02883 -0.00000 0.00000 0.00000 0.00001 0.02884 D103 -0.00074 -0.00000 -0.00001 -0.00000 -0.00001 -0.00075 D104 3.12608 -0.00000 -0.00001 0.00000 -0.00001 3.12606 D105 -0.03499 0.00000 0.00000 -0.00000 0.00000 -0.03498 D106 3.09509 0.00000 -0.00000 -0.00000 -0.00001 3.09508 D107 -3.13116 0.00000 0.00002 0.00000 0.00003 -3.13114 D108 -0.00109 0.00000 0.00002 0.00000 0.00002 -0.00107 D109 3.14142 0.00000 0.00001 -0.00000 0.00001 3.14142 D110 0.00224 -0.00000 -0.00000 0.00000 -0.00000 0.00224 D111 0.01477 0.00000 0.00001 -0.00000 0.00001 0.01478 D112 -3.12441 0.00000 0.00000 -0.00000 0.00000 -3.12440 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 0.00000 0.00001 -0.00147 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13769 0.00000 0.00001 0.00000 0.00002 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D118 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D119 -3.13949 -0.00000 -0.00001 -0.00000 -0.00001 -3.13950 D120 0.00203 -0.00000 -0.00002 -0.00000 -0.00002 0.00201 D121 3.13172 -0.00000 -0.00002 -0.00000 -0.00002 3.13170 D122 0.00145 -0.00000 -0.00001 0.00000 -0.00001 0.00144 D123 -0.00980 0.00000 -0.00001 -0.00000 -0.00001 -0.00981 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.792169D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959871 6.679552 2 9 0 -2.064870 10.775475 2.823048 3 9 0 2.419942 9.554906 0.018257 4 8 0 1.044848 8.400308 4.454233 5 7 0 1.092555 11.115109 5.123316 6 7 0 2.056426 10.808943 6.015606 7 7 0 2.800425 12.353782 4.535375 8 7 0 -0.522654 7.364126 6.467367 9 7 0 3.819518 4.317048 11.938790 10 6 0 3.054229 11.579987 5.621970 11 6 0 1.557332 12.026464 4.245361 12 6 0 -0.153859 10.397635 5.125028 13 6 0 -0.095310 9.165690 4.178126 14 6 0 -1.388814 8.304637 4.352354 15 6 0 -1.360946 7.081315 3.429141 16 6 0 -1.512526 7.859441 5.780977 17 6 0 -2.201507 7.289071 8.044138 18 6 0 -0.883912 7.042030 7.755053 19 6 0 3.024904 4.784688 11.230603 20 6 0 0.118508 6.472696 8.662160 21 6 0 -0.083095 6.450241 10.049397 22 6 0 0.864722 5.895764 10.894650 23 6 0 2.044326 5.357284 10.361269 24 6 0 2.261050 5.385487 8.977201 25 6 0 1.304654 5.938999 8.139582 26 6 0 0.032404 9.655124 2.744636 27 6 0 1.175268 9.360371 2.002057 28 6 0 1.310879 9.852724 0.711452 29 6 0 0.338007 10.644861 0.116702 30 6 0 -0.807304 10.946606 0.847588 31 6 0 -0.939704 10.451110 2.135422 32 1 0 4.000579 11.588746 6.144629 33 1 0 0.960664 12.412983 3.431067 34 1 0 0.909672 8.007575 5.336195 35 1 0 -2.252725 8.928874 4.106253 36 1 0 -2.738883 7.090530 8.960615 37 1 0 -0.979783 6.890222 10.475555 38 1 0 0.707533 5.883406 11.968443 39 1 0 3.177459 4.971061 8.569299 40 1 0 1.464479 5.958314 7.066824 41 1 0 1.957802 8.757760 2.446319 42 1 0 0.481254 11.014234 -0.893024 43 1 0 -1.600142 11.560987 0.433737 44 1 0 -0.963102 11.069067 4.832426 45 1 0 -0.321242 10.070225 6.152895 46 1 0 -0.468328 6.485590 3.631268 47 1 0 -2.245122 6.457310 3.585022 48 1 0 -1.336915 7.394331 2.382026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865294 0.000000 3 F 8.733367 5.428644 0.000000 4 O 4.635849 4.239402 4.785590 0.000000 5 N 5.395414 3.921213 5.500710 2.796442 0.000000 6 N 5.840019 5.213313 6.137830 3.043468 1.348691 7 N 7.584611 5.393905 5.327554 4.326499 2.190161 8 N 2.554907 5.224634 7.419530 2.753805 4.299447 9 N 9.349282 12.626721 13.095538 8.966070 10.005032 10 C 7.131190 5.889514 5.992068 3.938474 2.076760 11 C 6.573737 4.087578 4.972032 3.668143 1.348107 12 C 4.055699 3.015599 5.780464 2.424083 1.438165 13 C 4.017097 2.882154 4.876730 1.400715 2.470757 14 C 2.850329 2.983432 5.903744 2.437671 3.827574 15 C 3.743951 3.809157 5.661086 2.928891 5.016113 16 C 1.739058 4.190189 7.179683 2.931373 4.221177 17 C 1.716554 6.279607 9.534494 4.965992 5.832719 18 C 2.543372 6.297455 8.779978 4.057147 5.236643 19 C 8.189622 11.510096 12.199905 7.931741 9.005951 20 C 3.981884 7.574713 9.461167 4.720216 5.918123 21 C 4.704449 8.651890 10.794810 6.031656 6.885450 22 C 6.078540 9.876480 11.580327 6.912609 7.784714 23 C 6.764179 10.152195 11.168663 6.719525 7.841847 24 C 6.290060 9.254143 9.882914 5.570057 7.003312 25 C 4.972819 7.937930 8.959608 4.439294 5.994577 26 C 5.247965 2.379053 3.625400 2.349963 2.985564 27 C 6.423161 3.629743 2.350005 2.636646 3.581648 28 C 7.600528 4.087296 1.341356 4.023518 4.594108 29 C 7.836420 3.621489 2.352051 4.934757 5.084944 30 C 6.908819 2.348020 3.611057 4.787691 4.681848 31 C 5.576038 1.357955 4.070969 3.677107 3.674027 32 H 7.901631 6.963044 6.645853 4.664753 3.118336 33 H 6.786333 3.493562 4.684589 4.141922 2.136721 34 H 4.132460 4.777560 5.740699 0.974868 3.120180 35 H 2.848921 2.256511 6.239988 3.357746 4.123704 36 H 2.454827 7.190469 10.613784 6.028234 6.752926 37 H 4.430262 8.650634 11.314317 6.529610 7.126760 38 H 6.783471 10.735773 12.618210 7.931704 8.624078 39 H 7.116258 9.705289 9.731690 5.765547 7.346492 40 H 4.906163 7.326048 7.970614 3.600702 5.523413 41 H 6.566385 4.516081 2.597018 2.234497 3.670430 42 H 8.875733 4.510980 2.592022 5.978579 6.048158 43 H 7.343868 2.557695 4.511990 5.757625 5.426008 44 H 4.149700 2.310344 6.075681 3.361126 2.076647 45 H 3.449101 3.824330 6.738949 2.745956 2.037311 46 H 4.226708 4.648148 5.551275 2.575483 5.108326 47 H 3.521465 4.388581 6.639258 3.918504 5.933087 48 H 4.641977 3.486625 4.936544 3.313431 5.221224 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326951 6.298580 0.000000 9 N 8.963108 10.974434 7.620736 0.000000 10 C 1.321010 1.357889 5.593056 9.655992 0.000000 11 C 2.205725 1.317773 5.567859 11.123913 2.082089 12 C 2.418195 3.591934 3.337673 9.959349 3.454958 13 C 3.272091 4.321671 2.944296 9.953046 4.222927 14 C 4.572487 5.829133 2.471452 10.029039 5.663962 15 C 5.680093 6.807325 3.164418 10.338884 6.673854 16 C 4.635950 6.352336 1.302427 8.882450 5.892622 17 C 5.885103 7.936122 2.304427 7.762344 7.204278 18 C 5.085361 7.221867 1.375640 6.859406 6.375896 19 C 8.026568 10.107802 6.475113 1.162596 8.811000 20 C 5.437169 7.668781 2.454150 5.392643 6.629150 21 C 6.312472 8.577349 3.722813 4.832258 7.467209 22 C 7.025992 9.267865 4.866388 3.509045 8.056395 23 C 6.971766 9.135847 5.077329 2.592677 7.886881 24 C 6.182781 8.281176 4.238312 3.513032 7.089325 25 C 5.365891 7.508467 2.857682 4.836243 6.420290 26 C 4.015870 4.260451 4.406301 11.285821 4.595168 27 C 4.356992 4.244920 5.177541 11.452766 4.643378 28 C 5.440979 4.805875 6.533416 12.766758 5.489617 29 C 6.146296 5.339343 7.199647 13.853661 6.209694 30 C 5.910018 5.347487 6.670615 13.724915 6.173113 31 C 4.915350 4.834097 5.335649 12.505317 5.420505 32 H 2.098683 2.148336 6.197678 9.299607 1.081123 33 H 3.233184 2.146560 6.075385 12.087124 3.142761 34 H 3.102306 4.806846 1.935235 8.104410 4.176472 35 H 5.074354 6.119515 3.319102 10.931135 6.122871 36 H 6.744973 8.829977 3.347060 7.718443 8.053690 37 H 6.668289 8.912137 4.061911 5.638757 7.862851 38 H 7.843258 10.074545 5.828184 3.484080 8.845097 39 H 6.469847 8.421357 4.882183 3.491912 7.237392 40 H 4.998406 7.006782 2.506862 5.654734 6.018149 41 H 4.117874 4.243293 4.925821 10.643915 4.387696 42 H 7.088899 6.053137 8.276864 14.854352 7.027477 43 H 6.715156 6.067696 7.428278 14.636038 6.970027 44 H 3.253480 3.987840 4.073526 10.907046 4.125938 45 H 2.493563 4.192350 2.731745 9.149947 3.735648 46 H 5.545343 6.777745 2.969551 9.597037 6.505703 47 H 6.583902 7.818510 3.478093 10.542582 7.646836 48 H 6.031355 6.808131 4.165807 11.286727 6.877434 11 12 13 14 15 11 C 0.000000 12 C 2.520927 0.000000 13 C 3.304508 1.554909 0.000000 14 C 4.747970 2.550055 1.563624 0.000000 15 C 5.799747 3.915492 2.550967 1.532846 0.000000 16 C 5.398725 2.952740 2.506774 1.501489 2.481852 17 C 7.141601 4.730458 4.785793 3.914219 4.695520 18 C 6.566749 4.325516 4.233937 3.664350 4.352312 19 C 10.168122 8.881878 8.869405 8.898385 9.239750 20 C 7.240350 5.290617 5.234930 4.919599 5.472083 21 C 8.214140 6.311603 6.468820 6.131883 6.771924 22 C 9.070736 7.388700 7.531651 7.326850 7.879909 23 C 9.061979 7.593114 7.570551 7.521994 7.913442 24 C 8.184626 6.767027 6.547785 6.575117 6.839274 25 C 7.230908 5.576220 5.297600 5.214797 5.531597 26 C 3.193874 2.500457 1.520115 2.535435 3.005739 27 C 3.505201 3.549006 2.527359 3.634967 3.696356 28 C 4.156248 4.682098 3.803579 4.789685 4.712238 29 C 4.521217 5.038490 4.344062 5.138025 5.153402 30 C 4.278137 4.361749 3.843316 4.427362 4.680962 31 C 3.628880 3.091627 2.556941 3.118306 3.634099 32 H 3.125424 4.440460 5.149237 6.560730 7.512441 33 H 1.080964 2.858897 3.495439 4.821547 5.815201 34 H 4.214362 2.624514 1.921546 2.517782 3.106529 35 H 4.912326 2.756882 2.171563 1.093882 2.160377 36 H 8.065639 5.686037 5.845252 4.953061 5.700527 37 H 8.463643 6.450754 6.754084 6.297735 7.059303 38 H 9.904813 8.243336 8.491583 8.262073 8.867541 39 H 8.432079 7.239364 6.898429 7.053099 7.174365 40 H 6.692662 5.108539 4.589638 4.584197 4.740981 41 H 3.752513 3.784678 2.716768 3.877902 3.845841 42 H 5.346546 6.082805 5.428269 6.192985 6.127207 43 H 4.971396 5.045129 4.692805 5.099414 5.394175 44 H 2.759319 1.091472 2.191807 2.837917 4.246135 45 H 3.315810 1.091661 2.183791 2.738423 4.175333 46 H 5.931415 4.199322 2.760639 2.162450 1.092021 47 H 6.775705 4.719233 3.508388 2.175932 1.093366 48 H 5.771078 4.235979 2.811631 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729218 6.613688 5.696831 0.000000 20 C 3.589506 2.535920 1.466912 4.230060 0.000000 21 C 4.716835 3.035189 2.501107 3.718733 1.401990 22 C 5.971348 4.412311 3.772097 2.452293 2.423572 23 C 6.315937 5.208454 4.266768 1.430084 2.799980 24 C 5.529573 4.940512 3.758799 2.454028 2.423171 25 C 4.145796 3.758320 2.480799 3.721035 1.401735 26 C 3.851058 6.218785 5.724698 10.231707 6.719550 27 C 4.874142 7.224932 6.535433 10.465376 7.335692 28 C 6.135542 8.525107 7.894898 11.801501 8.721244 29 C 6.577769 8.975227 8.533339 12.848340 9.512097 30 C 5.862273 8.192173 7.935027 12.667361 9.052101 31 C 4.509428 6.819352 6.573065 11.425794 7.716599 32 H 6.665905 7.782108 6.864717 8.550689 6.898000 33 H 5.689771 7.585131 7.137678 11.103366 7.959935 34 H 2.467148 4.186722 3.162292 7.043100 3.747511 35 H 2.120443 4.265971 4.329846 9.786930 5.693140 36 H 3.493605 1.080797 2.212838 6.609916 2.938619 37 H 4.823097 2.750178 2.726421 4.587035 2.160781 38 H 6.864264 5.083166 4.650566 2.668670 3.409652 39 H 6.173608 5.880667 4.631052 2.672180 3.408916 40 H 3.759022 4.020636 2.676386 4.598845 2.149726 41 H 4.895927 7.126884 6.261128 9.699879 6.873223 42 H 7.646579 10.047234 9.614121 13.865776 10.585778 43 H 6.504006 8.748091 8.633401 13.560294 9.826057 44 H 3.391654 5.112447 4.976449 9.815003 6.079751 45 H 2.538710 3.853183 3.471811 8.057091 4.408176 46 H 2.756640 4.808629 4.181858 8.534965 5.065018 47 H 2.706453 4.536237 4.425376 9.435345 5.600385 48 H 3.435118 5.728709 5.403586 10.204558 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386605 0.000000 26 C 7.977728 9.013782 8.973982 7.876644 6.673353 27 C 8.649394 9.548726 9.308942 8.101313 7.027926 28 C 10.035800 10.934081 10.670797 9.443603 8.396094 29 C 10.790301 11.789636 11.654233 10.481773 9.351265 30 C 10.267184 11.368823 11.396597 10.316562 9.094486 31 C 8.909081 10.036494 10.125021 9.094795 7.838764 32 H 7.637266 8.050239 7.774194 7.037744 6.570197 33 H 8.969170 9.909007 9.949116 9.046342 8.012547 34 H 5.062129 5.946276 5.793345 4.685989 3.506280 35 H 6.794989 8.062293 8.387259 7.527011 6.153214 36 H 2.940854 4.260742 5.276842 5.282687 4.283726 37 H 1.085929 2.137004 3.392373 3.874570 3.402976 38 H 2.151542 1.085307 2.155650 3.407179 3.875541 39 H 3.874259 3.407505 2.155068 1.085329 2.151502 40 H 3.395986 3.875033 3.398651 2.147603 1.084771 41 H 8.203457 8.986665 8.614938 7.356399 6.386334 42 H 11.869503 12.856712 12.692651 11.500948 10.393458 43 H 10.994638 12.149115 12.260667 11.226592 9.971190 44 H 7.023158 8.176465 8.499247 7.738049 6.511344 45 H 5.323883 6.427821 6.746713 6.049108 4.863897 46 H 6.429777 7.408214 7.271823 6.102355 4.875154 47 H 6.816345 7.963487 8.094871 7.108445 5.797722 48 H 7.826362 8.919511 8.902284 7.776705 6.499641 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430120 1.388412 0.000000 30 C 2.443732 2.789180 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571827 5.487162 6.306162 7.116267 7.182390 33 H 2.989756 3.377360 3.751518 3.807752 3.456926 34 H 3.193774 3.607918 4.995377 5.875814 5.633249 35 H 2.757400 4.045363 5.007739 5.056978 4.096264 36 H 7.272934 8.300258 9.595779 10.015754 9.188119 37 H 8.272624 9.085486 10.457593 11.096834 10.449007 38 H 9.988006 10.565837 11.951542 12.777784 12.312763 39 H 8.109162 8.148833 9.437188 10.568864 10.545629 40 H 5.865028 6.108151 7.455252 8.457947 8.289931 41 H 2.145090 1.082991 2.151097 3.407639 3.872053 42 H 3.909120 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873659 3.386640 2.167076 1.085048 44 H 2.710929 3.937418 4.861369 4.910284 3.989762 45 H 3.451609 4.469104 5.685106 6.099216 5.399127 46 H 3.329082 3.690542 4.798801 5.504715 5.269197 47 H 4.014896 4.757374 5.694856 6.019750 5.451114 48 H 2.667903 3.212593 3.980618 4.301512 3.905592 31 32 33 34 35 31 C 0.000000 32 H 6.463308 0.000000 33 H 3.023084 4.157387 0.000000 34 H 4.431253 4.799172 4.799972 0.000000 35 H 2.815209 7.094625 4.787563 3.516006 0.000000 36 H 7.817532 8.578115 8.520038 5.223920 5.213510 37 H 9.068591 8.101669 9.159204 5.588518 6.807679 38 H 10.966568 8.792717 10.751104 6.967042 8.935996 39 H 9.400890 7.095795 9.311165 4.981590 8.066595 40 H 7.091124 6.243718 7.425316 2.739044 5.604178 41 H 3.370405 5.085756 3.914673 3.164291 4.529150 42 H 3.392302 7.889504 4.569913 6.930131 6.067631 43 H 2.136290 7.998945 4.033313 6.554387 4.565222 44 H 2.766993 5.160433 2.733275 3.624058 2.602092 45 H 4.082604 4.580841 3.813154 2.537060 3.036783 46 H 4.264399 7.233969 6.100498 2.668726 3.062567 47 H 4.444761 8.478915 6.765413 3.927169 2.525939 48 H 3.092328 7.761388 5.618383 3.761693 2.483242 36 37 38 39 40 36 H 0.000000 37 H 2.330150 0.000000 38 H 4.730958 2.467677 0.000000 39 H 6.296696 4.959804 4.299662 0.000000 40 H 4.747274 4.296780 4.960287 2.483223 0.000000 41 H 8.202107 8.751327 10.024766 7.301886 5.424881 42 H 11.084175 12.181408 13.848969 11.546645 9.480941 43 H 9.694811 11.092294 13.061766 11.508256 9.207589 44 H 6.002008 7.021961 8.978020 8.264027 6.083214 45 H 4.754668 5.406615 7.239367 6.639382 4.575138 46 H 5.824372 6.875287 8.441194 6.322160 3.977035 47 H 5.435234 7.019113 8.906699 7.513743 5.112053 48 H 6.733175 8.117073 9.917765 8.033315 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956564 2.528130 0.000000 44 H 4.423497 5.905079 4.471718 0.000000 45 H 4.544811 7.154029 6.047042 1.775756 0.000000 46 H 3.528876 6.471440 6.104495 4.764015 4.385184 47 H 4.924762 6.946336 6.032754 4.946504 4.832023 48 H 3.566263 5.209164 4.607184 4.432594 4.734074 46 47 48 46 H 0.000000 47 H 1.777621 0.000000 48 H 1.772247 1.774837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740530 0.0660921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2717595217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2173977903 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000069 -0.000004 0.000013 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 -0.000001216 -0.000000856 2 9 -0.000000223 -0.000000665 -0.000000357 3 9 0.000000889 0.000001007 0.000000647 4 8 0.000000130 0.000000359 0.000000406 5 7 -0.000000885 -0.000000444 0.000000552 6 7 -0.000000554 0.000000704 0.000000261 7 7 -0.000000750 0.000001044 0.000000938 8 7 0.000000171 -0.000000047 -0.000000031 9 7 -0.000000290 0.000000544 0.000001089 10 6 -0.000001146 0.000000724 0.000001101 11 6 -0.000000848 0.000000220 0.000000855 12 6 -0.000000258 -0.000000140 -0.000000188 13 6 0.000000576 0.000000556 0.000000318 14 6 0.000000695 -0.000000501 -0.000000519 15 6 0.000000825 -0.000000351 -0.000000286 16 6 -0.000000105 -0.000000600 -0.000001084 17 6 0.000000088 -0.000000906 -0.000000935 18 6 -0.000000670 -0.000001177 -0.000000088 19 6 -0.000000480 0.000000386 -0.000000845 20 6 -0.000000244 -0.000000204 -0.000000019 21 6 -0.000000397 -0.000000589 -0.000000481 22 6 -0.000000626 -0.000000232 -0.000000364 23 6 -0.000000103 0.000000075 0.000000913 24 6 0.000000128 0.000000272 0.000000290 25 6 0.000000063 0.000000055 0.000000365 26 6 0.000000302 0.000000159 0.000000435 27 6 0.000000499 0.000000473 0.000000185 28 6 0.000000911 0.000000865 0.000000063 29 6 0.000000593 0.000000314 0.000000197 30 6 0.000000540 -0.000000253 0.000000109 31 6 0.000000415 -0.000000163 -0.000000097 32 1 -0.000000721 0.000001111 0.000001297 33 1 -0.000000993 0.000000543 0.000000162 34 1 -0.000000051 0.000000593 -0.000000289 35 1 -0.000000120 -0.000000329 -0.000000760 36 1 -0.000000312 -0.000001198 -0.000000811 37 1 -0.000000981 -0.000000626 -0.000000392 38 1 -0.000000824 -0.000000373 0.000000140 39 1 0.000000560 0.000000547 0.000000390 40 1 0.000000408 0.000000223 -0.000000281 41 1 0.000000966 0.000000656 0.000000612 42 1 0.000000964 0.000000672 0.000000052 43 1 0.000000100 0.000000068 -0.000000461 44 1 -0.000000727 -0.000000479 -0.000000542 45 1 -0.000000713 -0.000000529 0.000000128 46 1 0.000001370 -0.000000181 -0.000000242 47 1 0.000000841 -0.000000782 -0.000000797 48 1 0.000001091 -0.000000187 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000899 RMS 0.000000186 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 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= -1.70D-09 DEPred=-1.79D-09 R= 9.49D-01 Trust test= 9.49D-01 RLast= 4.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 -1 Eigenvalues --- 0.00202 0.00272 0.00340 0.00393 0.00478 Eigenvalues --- 0.00750 0.00829 0.01018 0.01424 0.01546 Eigenvalues --- 0.01691 0.01891 0.01959 0.02036 0.02103 Eigenvalues --- 0.02119 0.02154 0.02161 0.02163 0.02181 Eigenvalues --- 0.02193 0.02218 0.02219 0.02279 0.02306 Eigenvalues --- 0.02332 0.02359 0.02424 0.02500 0.02581 Eigenvalues --- 0.02596 0.03164 0.03434 0.04509 0.04607 Eigenvalues --- 0.05047 0.05200 0.05347 0.05486 0.05544 Eigenvalues --- 0.05653 0.05808 0.05880 0.07195 0.07303 Eigenvalues --- 0.08047 0.08425 0.08948 0.09115 0.11714 Eigenvalues --- 0.12718 0.14103 0.14795 0.15013 0.15303 Eigenvalues --- 0.15622 0.15700 0.15823 0.15906 0.15910 Eigenvalues --- 0.15977 0.16047 0.16139 0.16686 0.17788 Eigenvalues --- 0.18892 0.19554 0.19609 0.21000 0.21381 Eigenvalues --- 0.21952 0.22130 0.22572 0.22691 0.22739 Eigenvalues --- 0.23209 0.23622 0.24048 0.24271 0.24917 Eigenvalues --- 0.25078 0.25967 0.26849 0.27101 0.28246 Eigenvalues --- 0.28369 0.29350 0.29924 0.31121 0.31716 Eigenvalues --- 0.32477 0.34392 0.35988 0.36765 0.37409 Eigenvalues --- 0.39132 0.39940 0.40033 0.40997 0.41906 Eigenvalues --- 0.43153 0.44154 0.44619 0.45346 0.45989 Eigenvalues --- 0.46227 0.46511 0.46931 0.47314 0.47597 Eigenvalues --- 0.48685 0.48834 0.48917 0.49239 0.50258 Eigenvalues --- 0.50482 0.50627 0.50912 0.51569 0.51784 Eigenvalues --- 0.53052 0.54257 0.55441 0.56290 0.58779 Eigenvalues --- 0.59745 0.60501 0.61819 0.62059 0.63143 Eigenvalues --- 0.63608 0.65262 0.65957 0.67597 0.68010 Eigenvalues --- 0.70911 0.76856 1.36197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.43556825D-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: 0.97057 0.02943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 -0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 -0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 -0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 -0.00000 0.00000 0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 -0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 -0.00000 2.83740 R25 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 -0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 -0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 -0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64889 0.00000 -0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 0.00000 2.63868 R45 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 -0.00000 0.00000 -0.00000 2.62372 R48 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 -0.00000 -0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 -0.00000 0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00001 2.10058 A5 2.26117 -0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 0.00000 -0.00000 0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 0.00000 2.01515 A10 2.11981 0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 -0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 -0.00000 -0.00000 2.14363 A14 2.21138 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 -0.00000 -0.00000 0.00000 0.00000 1.94110 A16 1.91278 0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85837 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 -0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 -0.00000 0.00000 1.92890 A23 1.86861 0.00000 -0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 -0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 -0.00000 0.00000 1.89900 A26 1.93038 -0.00000 -0.00000 -0.00000 -0.00000 1.93037 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 -0.00000 0.00000 0.00000 1.91501 A29 1.89021 -0.00000 -0.00000 0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 -0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 -0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 -0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 0.00000 2.14705 A41 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24384 -0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 -0.00000 0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 -0.00000 0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A58 2.09723 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 -0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 -0.00000 0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14222 0.00000 0.00000 0.00001 0.00001 3.14223 D1 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 -0.00000 -0.00000 -0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 -0.00000 -0.00000 -0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00001 -0.00001 1.18929 D6 -0.92879 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 -0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 -0.00000 0.00001 0.00001 3.04806 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03821 -0.00000 0.00000 -0.00001 -0.00001 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00001 -0.00001 0.10634 D14 -1.58726 0.00000 0.00000 0.00002 0.00002 -1.58724 D15 2.55581 0.00000 0.00000 0.00002 0.00003 2.55584 D16 0.50355 -0.00000 0.00000 0.00002 0.00002 0.50357 D17 1.42498 0.00000 0.00000 0.00003 0.00003 1.42501 D18 -0.71514 0.00000 0.00000 0.00004 0.00004 -0.71510 D19 -2.76740 -0.00000 0.00000 0.00003 0.00003 -2.76737 D20 -0.00606 -0.00000 -0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 -0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 0.00000 -0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D28 0.01401 -0.00000 -0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88129 0.00000 -0.00000 0.00002 0.00002 0.88130 D31 3.00774 0.00000 -0.00000 0.00002 0.00002 3.00776 D32 -1.16146 -0.00000 -0.00000 0.00002 0.00002 -1.16144 D33 3.01112 0.00000 -0.00000 0.00002 0.00001 3.01113 D34 -1.14561 0.00000 -0.00000 0.00001 0.00001 -1.14559 D35 0.96837 -0.00000 -0.00000 0.00001 0.00001 0.96838 D36 -1.17291 0.00000 -0.00000 0.00001 0.00001 -1.17290 D37 0.95355 0.00000 -0.00000 0.00001 0.00001 0.95356 D38 3.06753 -0.00000 -0.00000 0.00001 0.00001 3.06754 D39 -1.02053 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04908 0.00000 0.00000 -0.00001 -0.00001 -0.04909 D49 3.13923 -0.00000 0.00000 -0.00001 -0.00001 3.13922 D50 2.02709 -0.00000 0.00000 -0.00001 -0.00001 2.02708 D51 -1.06779 -0.00000 0.00000 -0.00001 -0.00001 -1.06780 D52 -2.15167 -0.00000 0.00000 -0.00001 -0.00001 -2.15167 D53 1.03664 -0.00000 0.00000 -0.00001 -0.00001 1.03663 D54 0.99809 0.00000 -0.00000 0.00000 0.00000 0.99809 D55 3.09734 0.00000 -0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 -0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 -0.00000 0.00000 -0.00000 -1.12103 D58 0.97821 -0.00000 -0.00000 0.00000 -0.00000 0.97821 D59 3.07717 -0.00000 -0.00000 0.00000 -0.00000 3.07717 D60 3.08377 0.00000 -0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 -0.00000 0.00000 0.00000 -1.10017 D62 0.99879 0.00000 -0.00000 0.00000 0.00000 0.99879 D63 2.33915 -0.00000 0.00000 0.00000 0.00001 2.33916 D64 -0.80060 -0.00000 -0.00000 0.00000 0.00000 -0.80060 D65 -1.81223 0.00000 0.00000 0.00001 0.00001 -1.81223 D66 1.33120 0.00000 -0.00000 0.00000 0.00000 1.33120 D67 0.27659 -0.00000 0.00000 0.00000 0.00001 0.27659 D68 -2.86317 -0.00000 -0.00000 0.00000 0.00000 -2.86317 D69 -0.01429 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D71 3.09600 0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 -0.00000 -0.00000 -0.00000 -0.00000 -0.03162 D73 2.84880 -0.00000 -0.00000 -0.00002 -0.00002 2.84878 D74 -0.29225 -0.00000 -0.00000 -0.00002 -0.00002 -0.29227 D75 -0.30744 0.00000 0.00000 -0.00002 -0.00002 -0.30746 D76 2.83470 0.00000 -0.00000 -0.00002 -0.00002 2.83468 D77 3.12862 0.00000 -0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 -0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 -0.00000 -0.00000 -0.00000 -0.00000 -0.01351 D80 3.10420 -0.00000 -0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 0.00000 0.00000 -0.00000 0.00000 -3.13201 D82 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 -0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12743 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 -0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 -0.00000 0.00000 0.00414 D101 -3.09797 -0.00000 -0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 -0.00000 -0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 -0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13114 -0.00000 -0.00000 0.00000 -0.00000 -3.13114 D108 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 -0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 -0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D116 3.13771 -0.00000 -0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 -0.00000 0.00000 3.13170 D122 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.218407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959865 6.679549 2 9 0 -2.064867 10.775465 2.823054 3 9 0 2.419949 9.554917 0.018260 4 8 0 1.044855 8.400301 4.454235 5 7 0 1.092561 11.115114 5.123305 6 7 0 2.056462 10.808945 6.015563 7 7 0 2.800392 12.353833 4.535349 8 7 0 -0.522652 7.364123 6.467371 9 7 0 3.819496 4.317035 11.938811 10 6 0 3.054240 11.580017 5.621919 11 6 0 1.557298 12.026500 4.245360 12 6 0 -0.153846 10.397628 5.125034 13 6 0 -0.095300 9.165687 4.178130 14 6 0 -1.388807 8.304638 4.352356 15 6 0 -1.360943 7.081315 3.429143 16 6 0 -1.512523 7.859439 5.780978 17 6 0 -2.201510 7.289061 8.044136 18 6 0 -0.883915 7.042021 7.755054 19 6 0 3.024891 4.784673 11.230611 20 6 0 0.118504 6.472685 8.662163 21 6 0 -0.083094 6.450251 10.049401 22 6 0 0.864721 5.895772 10.894657 23 6 0 2.044316 5.357272 10.361276 24 6 0 2.261035 5.385456 8.977207 25 6 0 1.304642 5.938970 8.139586 26 6 0 0.032413 9.655124 2.744642 27 6 0 1.175278 9.360378 2.002062 28 6 0 1.310886 9.852730 0.711456 29 6 0 0.338010 10.644863 0.116707 30 6 0 -0.807302 10.946602 0.847594 31 6 0 -0.939698 10.451106 2.135428 32 1 0 4.000604 11.588781 6.144553 33 1 0 0.960600 12.413028 3.431093 34 1 0 0.909678 8.007571 5.336197 35 1 0 -2.252716 8.928878 4.106255 36 1 0 -2.738886 7.090517 8.960612 37 1 0 -0.979774 6.890250 10.475557 38 1 0 0.707538 5.883430 11.968451 39 1 0 3.177438 4.971015 8.569305 40 1 0 1.464461 5.958270 7.066826 41 1 0 1.957817 8.757771 2.446325 42 1 0 0.481256 11.014237 -0.893019 43 1 0 -1.600143 11.560980 0.433743 44 1 0 -0.963097 11.069054 4.832439 45 1 0 -0.321216 10.070215 6.152902 46 1 0 -0.468327 6.485588 3.631273 47 1 0 -2.245122 6.457313 3.585024 48 1 0 -1.336910 7.394330 2.382028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865286 0.000000 3 F 8.733370 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395428 3.921207 5.500696 2.796451 0.000000 6 N 5.840059 5.213309 6.137780 3.043462 1.348692 7 N 7.584626 5.393881 5.327547 4.326536 2.190161 8 N 2.554907 5.224627 7.419536 2.753808 4.299461 9 N 9.349281 12.626721 13.095559 8.966079 10.005057 10 C 7.131225 5.889499 5.992023 3.938491 2.076760 11 C 6.573739 4.087557 4.972048 3.668180 1.348107 12 C 4.055705 3.015606 5.780461 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983423 5.903746 2.437671 3.827574 15 C 3.743946 3.809147 5.661093 2.928891 5.016114 16 C 1.739058 4.190180 7.179687 2.931375 4.221187 17 C 1.716554 6.279601 9.534499 4.965997 5.832738 18 C 2.543372 6.297451 8.779985 4.057152 5.236664 19 C 8.189621 11.510094 12.199918 7.931746 9.005974 20 C 3.981884 7.574709 9.461176 4.720221 5.918145 21 C 4.704449 8.651879 10.794812 6.031654 6.885458 22 C 6.078540 9.876470 11.580332 6.912608 7.784725 23 C 6.764179 10.152192 11.168675 6.719530 7.841870 24 C 6.290059 9.254147 9.882934 5.570068 7.003347 25 C 4.972819 7.937934 8.959627 4.439308 5.994614 26 C 5.247966 2.379054 3.625400 2.349963 2.985552 27 C 6.423165 3.629744 2.350004 2.636647 3.581634 28 C 7.600530 4.087296 1.341356 4.023520 4.594093 29 C 7.836418 3.621490 2.352051 4.934758 5.084929 30 C 6.908814 2.348020 3.611056 4.787692 4.681835 31 C 5.576034 1.357955 4.070969 3.677107 3.674016 32 H 7.901677 6.963029 6.645790 4.664765 3.118336 33 H 6.786317 3.493533 4.684647 4.141968 2.136721 34 H 4.132464 4.777556 5.740701 0.974868 3.120191 35 H 2.848923 2.256497 6.239987 3.357746 4.123699 36 H 2.454828 7.190464 10.613789 6.028239 6.752947 37 H 4.430261 8.650615 11.314311 6.529602 7.126756 38 H 6.783472 10.735759 12.618210 7.931700 8.624081 39 H 7.116258 9.705298 9.731717 5.765563 7.346535 40 H 4.906162 7.326058 7.970640 3.600724 5.523461 41 H 6.566393 4.516082 2.597018 2.234499 3.670416 42 H 8.875731 4.510981 2.592022 5.978581 6.048142 43 H 7.343861 2.557696 4.511990 5.757627 5.425997 44 H 4.149691 2.310350 6.075683 3.361124 2.076645 45 H 3.449117 3.824342 6.738943 2.745949 2.037314 46 H 4.226702 4.648140 5.551286 2.575483 5.108331 47 H 3.521457 4.388568 6.639265 3.918504 5.933089 48 H 4.641974 3.486617 4.936550 3.313430 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326981 6.298615 0.000000 9 N 8.963149 10.974513 7.620738 0.000000 10 C 1.321010 1.357889 5.593095 9.656068 0.000000 11 C 2.205725 1.317773 5.567880 11.123963 2.082089 12 C 2.418198 3.591934 3.337670 9.959348 3.454960 13 C 3.272084 4.321680 2.944297 9.953050 4.222927 14 C 4.572493 5.829139 2.471453 10.029042 5.663971 15 C 5.680092 6.807338 3.164418 10.338889 6.673861 16 C 4.635976 6.352355 1.302427 8.882452 5.892650 17 C 5.885152 7.936153 2.304427 7.762342 7.204328 18 C 5.085407 7.221909 1.375641 6.859405 6.375950 19 C 8.026608 10.107874 6.475113 1.162596 8.811072 20 C 5.437216 7.668834 2.454150 5.392643 6.629213 21 C 6.312509 8.577386 3.722810 4.832255 7.467260 22 C 7.026028 9.267911 4.866387 3.509041 8.056451 23 C 6.971808 9.135915 5.077330 2.592677 7.886952 24 C 6.182832 8.281261 4.238315 3.513036 7.089408 25 C 5.365945 7.508546 2.857686 4.836246 6.420370 26 C 4.015844 4.260443 4.406302 11.285829 4.595147 27 C 4.356951 4.244917 5.177546 11.452780 4.643346 28 C 5.440936 4.805862 6.533421 12.766775 5.489576 29 C 6.146259 5.339317 7.199648 13.853674 6.209652 30 C 5.909992 5.347457 6.670613 13.724923 6.173078 31 C 4.915331 4.834074 5.335646 12.505322 5.420480 32 H 2.098683 2.148336 6.197725 9.299705 1.081124 33 H 3.233185 2.146561 6.075399 12.087169 3.142762 34 H 3.102313 4.806886 1.935239 8.104419 4.176500 35 H 5.074359 6.119505 3.319103 10.931138 6.122871 36 H 6.745026 8.830009 3.347059 7.718436 8.053744 37 H 6.668317 8.912153 4.061905 5.638753 7.862887 38 H 7.843288 10.074580 5.828182 3.484072 8.845145 39 H 6.469901 8.421459 4.882189 3.491918 7.237484 40 H 4.998466 7.006876 2.506868 5.654740 6.018238 41 H 4.117828 4.243303 4.925829 10.643932 4.387666 42 H 7.088859 6.053106 8.276866 14.854367 7.027430 43 H 6.715135 6.067660 7.428275 14.636045 6.969993 44 H 3.253487 3.987829 4.073513 10.907038 4.125938 45 H 2.493579 4.192354 2.731740 9.149935 3.735659 46 H 5.545342 6.777771 2.969550 9.597043 6.505717 47 H 6.583908 7.818522 3.478092 10.542587 7.646847 48 H 6.031346 6.808137 4.165808 11.286734 6.877431 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304520 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799758 3.915491 2.550969 1.532847 0.000000 16 C 5.398733 2.952740 2.506776 1.501489 2.481850 17 C 7.141615 4.730462 4.785796 3.914220 4.695516 18 C 6.566773 4.325518 4.233941 3.664351 4.352310 19 C 10.168167 8.881875 8.869406 8.898386 9.239752 20 C 7.240382 5.290617 5.234932 4.919600 5.472082 21 C 8.214154 6.311592 6.468815 6.131881 6.771924 22 C 9.070757 7.388690 7.531647 7.326849 7.879910 23 C 9.062021 7.593111 7.570553 7.521996 7.913443 24 C 8.184685 6.767034 6.547793 6.575121 6.839274 25 C 7.230965 5.576230 5.297610 5.214802 5.531597 26 C 3.193877 2.500455 1.520115 2.535434 3.005741 27 C 3.505215 3.549002 2.527360 3.634970 3.696364 28 C 4.156257 4.682096 3.803579 4.789685 4.712243 29 C 4.521212 5.038491 4.344063 5.138023 5.153402 30 C 4.278122 4.361752 3.843316 4.427356 4.680957 31 C 3.628867 3.091629 2.556940 3.118300 3.634094 32 H 3.125424 4.440463 5.149236 6.560741 7.512449 33 H 1.080965 2.858892 3.495457 4.821547 5.815216 34 H 4.214395 2.624509 1.921544 2.517782 3.106530 35 H 4.912313 2.756881 2.171564 1.093883 2.160377 36 H 8.065651 5.686042 5.845255 4.953062 5.700523 37 H 8.463637 6.450733 6.754073 6.297729 7.059302 38 H 9.904824 8.243320 8.491576 8.262071 8.867543 39 H 8.432154 7.239378 6.898442 7.053106 7.174367 40 H 6.692735 5.108559 4.589655 4.584204 4.740978 41 H 3.752537 3.784671 2.716769 3.877909 3.845855 42 H 5.346540 6.082806 5.428270 6.192982 6.127207 43 H 4.971375 5.045134 4.692805 5.099408 5.394168 44 H 2.759304 1.091473 2.191803 2.837905 4.246126 45 H 3.315808 1.091662 2.183789 2.738426 4.175335 46 H 5.931439 4.199320 2.760640 2.162450 1.092021 47 H 6.775713 4.719232 3.508390 2.175933 1.093366 48 H 5.771086 4.235980 2.811633 2.171070 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696831 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412312 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724700 10.231711 6.719552 27 C 4.874146 7.224937 6.535440 10.465384 7.335699 28 C 6.135544 8.525111 7.894904 11.801511 8.721251 29 C 6.577768 8.975227 8.533341 12.848348 9.512101 30 C 5.862269 8.192170 7.935026 12.667365 9.052101 31 C 4.509424 6.819349 6.573064 11.425795 7.716598 32 H 6.665939 7.782173 6.864784 8.550783 6.898079 33 H 5.689769 7.585127 7.137688 11.103405 7.959955 34 H 2.467151 4.186727 3.162298 7.043104 3.747516 35 H 2.120444 4.265973 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823093 2.750182 2.726420 4.587036 2.160781 38 H 6.864263 5.083169 4.650567 2.668670 3.409652 39 H 6.173613 5.880665 4.631054 2.672180 3.408917 40 H 3.759027 4.020633 2.676386 4.598846 2.149727 41 H 4.895934 7.126893 6.261137 9.699889 6.873233 42 H 7.646577 10.047234 9.614123 13.865784 10.585782 43 H 6.504000 8.748087 8.633399 13.560297 9.826056 44 H 3.391640 5.112437 4.976439 9.814994 6.079741 45 H 2.538714 3.853192 3.471812 8.057079 4.408170 46 H 2.756637 4.808623 4.181854 8.534965 5.065016 47 H 2.706450 4.536230 4.425372 9.435347 5.600384 48 H 3.435117 5.728707 5.403585 10.204560 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977723 9.013779 8.973985 7.876655 6.673364 27 C 8.649394 9.548727 9.308950 8.101328 7.027942 28 C 10.035799 10.934082 10.670806 9.443620 8.396111 29 C 10.790298 11.789635 11.654240 10.481786 9.351278 30 C 10.267177 11.368818 11.396600 10.316571 9.094495 31 C 8.909074 10.036488 10.125022 9.094803 7.838772 32 H 7.637337 8.050317 7.774286 7.037845 6.570292 33 H 8.969171 9.909017 9.949150 9.046396 8.012597 34 H 5.062128 5.946275 5.793351 4.686001 3.506294 35 H 6.794986 8.062291 8.387261 7.527015 6.153219 36 H 2.940857 4.260743 5.276839 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203459 8.986669 8.614949 7.356417 6.386353 42 H 11.869500 12.856712 12.692659 11.500963 10.393472 43 H 10.994630 12.149109 12.260669 11.226601 9.971198 44 H 7.023137 8.176445 8.499238 7.738050 6.511346 45 H 5.323866 6.427803 6.746702 6.049106 4.863899 46 H 6.429777 7.408215 7.271824 6.102354 4.875151 47 H 6.816347 7.963491 8.094873 7.108443 5.797718 48 H 7.826363 8.919512 8.902286 7.776707 6.499641 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571801 5.487119 6.306108 7.116214 7.182348 33 H 2.989779 3.377409 3.751566 3.807779 3.456928 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757398 4.045364 5.007736 5.056972 4.096256 36 H 7.272936 8.300263 9.595783 10.015754 9.188116 37 H 8.272612 9.085478 10.457585 11.096822 10.448992 38 H 9.987999 10.565834 11.951540 12.777779 12.312754 39 H 8.109178 8.148855 9.437211 10.568885 10.545645 40 H 5.865046 6.108174 7.455275 8.457966 8.289946 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710929 3.937417 4.861372 4.910290 3.989769 45 H 3.451607 4.469098 5.685103 6.099217 5.399133 46 H 3.329086 3.690553 4.798810 5.504718 5.269196 47 H 4.014898 4.757383 5.694861 6.019748 5.451107 48 H 2.667906 3.212601 3.980623 4.301511 3.905587 31 32 33 34 35 31 C 0.000000 32 H 6.463279 0.000000 33 H 3.023081 4.157388 0.000000 34 H 4.431250 4.799200 4.800007 0.000000 35 H 2.815201 7.094628 4.787541 3.516006 0.000000 36 H 7.817530 8.578187 8.520030 5.223925 5.213512 37 H 9.068576 8.101725 9.159182 5.588511 6.807672 38 H 10.966558 8.792787 10.751101 6.967039 8.935993 39 H 9.400904 7.095904 9.311239 4.981606 8.066602 40 H 7.091138 6.243817 7.425384 2.739068 5.604185 41 H 3.370405 5.085714 3.914730 3.164294 4.529154 42 H 3.392303 7.889444 4.569938 6.930131 6.067625 43 H 2.136291 7.998906 4.033298 6.554386 4.565212 44 H 2.766997 5.160435 2.733249 3.624050 2.602078 45 H 4.082609 4.580856 3.813145 2.537047 3.036792 46 H 4.264396 7.233982 6.100529 2.668726 3.062568 47 H 4.444754 8.478929 6.765419 3.927171 2.525940 48 H 3.092324 7.761383 5.618400 3.761693 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330159 0.000000 38 H 4.730961 2.467679 0.000000 39 H 6.296690 4.959806 4.299663 0.000000 40 H 4.747267 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751323 10.024766 7.301910 5.424909 42 H 11.084176 12.181396 13.848964 11.546667 9.480961 43 H 9.694807 11.092278 13.061756 11.508271 9.207603 44 H 6.001999 7.021928 8.977995 8.264036 6.083226 45 H 4.754678 5.406591 7.239344 6.639384 4.575149 46 H 5.824366 6.875287 8.441196 6.322159 3.977029 47 H 5.435228 7.019116 8.906705 7.513741 5.112044 48 H 6.733173 8.117072 9.917766 8.033318 5.644225 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423495 5.905085 4.471727 0.000000 45 H 4.544801 7.154030 6.047051 1.775758 0.000000 46 H 3.528894 6.471444 6.104491 4.764007 4.385180 47 H 4.924778 6.946335 6.032743 4.946492 4.832025 48 H 3.566276 5.209164 4.607177 4.432588 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705795059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162178029 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000019 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(RAPFD) = -1794.24254069 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 -0.000001064 -0.000000830 2 9 0.000000009 -0.000000519 -0.000000453 3 9 0.000001118 0.000001068 0.000000579 4 8 0.000000320 0.000000369 0.000000015 5 7 -0.000000555 0.000000333 0.000000391 6 7 -0.000001031 0.000000511 0.000000550 7 7 -0.000000951 0.000000909 0.000000843 8 7 0.000000119 -0.000000349 -0.000000244 9 7 -0.000000446 0.000000632 0.000000414 10 6 -0.000000943 0.000000758 0.000001004 11 6 -0.000000903 0.000000376 0.000000598 12 6 -0.000000395 -0.000000049 0.000000007 13 6 0.000000052 -0.000000088 -0.000000100 14 6 0.000000376 -0.000000435 -0.000000539 15 6 0.000000947 -0.000000330 -0.000000567 16 6 0.000000301 -0.000000722 -0.000000389 17 6 -0.000000280 -0.000001009 -0.000000731 18 6 -0.000000081 -0.000000479 -0.000000647 19 6 -0.000000331 0.000000384 0.000000418 20 6 -0.000000277 -0.000000295 -0.000000097 21 6 -0.000000394 -0.000000556 -0.000000183 22 6 -0.000000454 -0.000000312 -0.000000213 23 6 -0.000000336 0.000000152 0.000000216 24 6 0.000000162 0.000000237 0.000000466 25 6 0.000000153 0.000000088 -0.000000068 26 6 0.000000305 0.000000144 0.000000010 27 6 0.000000593 0.000000536 0.000000349 28 6 0.000000781 0.000000670 0.000000363 29 6 0.000000644 0.000000463 0.000000164 30 6 0.000000371 0.000000011 -0.000000046 31 6 0.000000263 -0.000000144 -0.000000196 32 1 -0.000001093 0.000001083 0.000001184 33 1 -0.000000626 0.000000323 0.000000514 34 1 0.000000170 0.000000105 0.000000277 35 1 0.000000175 -0.000000680 -0.000000622 36 1 -0.000000473 -0.000001228 -0.000000881 37 1 -0.000000760 -0.000000821 -0.000000478 38 1 -0.000000835 -0.000000401 -0.000000188 39 1 0.000000257 0.000000664 0.000000425 40 1 0.000000384 0.000000229 0.000000069 41 1 0.000000702 0.000000747 0.000000424 42 1 0.000000845 0.000000551 0.000000225 43 1 0.000000355 -0.000000211 -0.000000238 44 1 -0.000000644 -0.000000362 -0.000000114 45 1 -0.000000660 -0.000000268 -0.000000011 46 1 0.000001081 -0.000000099 -0.000000361 47 1 0.000001117 -0.000000644 -0.000000821 48 1 0.000001125 -0.000000280 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000559 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 0.000000041 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 29 30 33 34 37 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 57 58 60 63 64 65 66 67 68 69 70 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 90 92 94 95 96 97 99 100 101 102 103 104 105 DE= -1.28D-10 DEPred=-4.22D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 1 Eigenvalues --- 0.00184 0.00237 0.00270 0.00430 0.00528 Eigenvalues --- 0.00718 0.00731 0.00966 0.01465 0.01589 Eigenvalues --- 0.01694 0.01744 0.01879 0.01964 0.02023 Eigenvalues --- 0.02084 0.02134 0.02147 0.02162 0.02163 Eigenvalues --- 0.02167 0.02197 0.02214 0.02278 0.02281 Eigenvalues --- 0.02324 0.02336 0.02365 0.02410 0.02560 Eigenvalues --- 0.02589 0.03110 0.03399 0.04083 0.04609 Eigenvalues --- 0.04724 0.05231 0.05388 0.05476 0.05554 Eigenvalues --- 0.05599 0.05725 0.05824 0.06565 0.07213 Eigenvalues --- 0.07805 0.08100 0.08629 0.09057 0.11397 Eigenvalues --- 0.12586 0.13604 0.14234 0.14831 0.15053 Eigenvalues --- 0.15478 0.15586 0.15781 0.15825 0.15901 Eigenvalues --- 0.15963 0.16030 0.16164 0.16361 0.17353 Eigenvalues --- 0.18120 0.18982 0.19404 0.20204 0.21069 Eigenvalues --- 0.21649 0.22071 0.22409 0.22610 0.22669 Eigenvalues --- 0.23154 0.23371 0.24045 0.24220 0.24497 Eigenvalues --- 0.24888 0.25226 0.25931 0.26577 0.27202 Eigenvalues --- 0.27719 0.28562 0.29614 0.30648 0.31667 Eigenvalues --- 0.32454 0.33552 0.34917 0.36586 0.37243 Eigenvalues --- 0.38059 0.39230 0.40473 0.41399 0.43226 Eigenvalues --- 0.43518 0.43883 0.44674 0.45288 0.45748 Eigenvalues --- 0.46151 0.46500 0.47128 0.47467 0.47930 Eigenvalues --- 0.48079 0.48488 0.49020 0.49397 0.49652 Eigenvalues --- 0.50275 0.50681 0.50918 0.51590 0.51810 Eigenvalues --- 0.52902 0.54793 0.56531 0.56956 0.58926 Eigenvalues --- 0.60241 0.60767 0.61444 0.62154 0.63524 Eigenvalues --- 0.64220 0.65229 0.65559 0.67333 0.68293 Eigenvalues --- 0.70711 0.76944 1.38773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.38333690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84462121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 -0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94110 -0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93621 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 -0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 -0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 -0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04806 -0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 0.00000 0.00000 0.00000 0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 -0.00000 0.00000 -0.00001 -0.00001 -1.58724 D15 2.55584 -0.00000 0.00000 -0.00001 -0.00001 2.55583 D16 0.50357 -0.00000 0.00000 -0.00001 -0.00001 0.50356 D17 1.42501 -0.00000 0.00000 -0.00001 -0.00001 1.42501 D18 -0.71510 -0.00000 0.00000 -0.00001 -0.00001 -0.71510 D19 -2.76737 -0.00000 0.00000 -0.00001 -0.00001 -2.76737 D20 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 -0.00000 -0.00000 0.88130 D31 3.00776 -0.00000 0.00000 -0.00000 -0.00000 3.00776 D32 -1.16144 -0.00000 0.00000 -0.00000 -0.00000 -1.16145 D33 3.01113 -0.00000 0.00000 -0.00000 -0.00000 3.01113 D34 -1.14559 -0.00000 0.00000 -0.00000 -0.00000 -1.14560 D35 0.96838 0.00000 0.00000 -0.00000 -0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 -0.00000 -0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06754 -0.00000 0.00000 -0.00000 -0.00000 3.06753 D39 -1.02053 -0.00000 0.00000 -0.00000 -0.00000 -1.02053 D40 1.09888 -0.00000 0.00000 -0.00000 -0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 -0.00000 -0.00000 -3.11900 D42 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D43 -1.02313 -0.00000 0.00000 -0.00000 -0.00000 -1.02313 D44 1.04217 -0.00000 0.00000 -0.00000 -0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00000 -0.00000 1.04568 D46 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 -0.00000 -0.00000 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15167 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 -0.00000 -1.12103 D58 0.97821 0.00000 0.00000 -0.00000 -0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 -0.00000 3.07717 D60 3.08377 0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 0.00000 0.00000 0.00000 0.00000 2.33916 D64 -0.80060 0.00000 0.00000 0.00000 0.00000 -0.80060 D65 -1.81223 0.00000 0.00000 0.00000 0.00000 -1.81222 D66 1.33120 0.00000 0.00000 0.00000 0.00000 1.33120 D67 0.27659 -0.00000 0.00000 0.00000 0.00000 0.27659 D68 -2.86317 -0.00000 0.00000 0.00000 0.00000 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 0.00000 0.00000 0.00000 3.09600 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03162 D73 2.84878 0.00000 0.00000 0.00000 0.00000 2.84878 D74 -0.29227 0.00000 0.00000 0.00000 0.00000 -0.29227 D75 -0.30746 0.00000 0.00000 0.00000 0.00000 -0.30745 D76 2.83468 0.00000 0.00000 0.00000 0.00000 2.83468 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 -0.00000 3.09508 D107 -3.13114 0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 -0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000006 0.000004 NO Predicted change in Energy=-1.810583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959866 6.679551 2 9 0 -2.064870 10.775462 2.823050 3 9 0 2.419951 9.554919 0.018261 4 8 0 1.044854 8.400303 4.454235 5 7 0 1.092562 11.115114 5.123305 6 7 0 2.056456 10.808947 6.015571 7 7 0 2.800401 12.353824 4.535353 8 7 0 -0.522652 7.364126 6.467372 9 7 0 3.819499 4.317035 11.938807 10 6 0 3.054239 11.580014 5.621929 11 6 0 1.557307 12.026493 4.245358 12 6 0 -0.153847 10.397632 5.125031 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388808 8.304640 4.352358 15 6 0 -1.360946 7.081316 3.429145 16 6 0 -1.512523 7.859441 5.780980 17 6 0 -2.201510 7.289062 8.044137 18 6 0 -0.883914 7.042022 7.755055 19 6 0 3.024892 4.784672 11.230609 20 6 0 0.118505 6.472686 8.662163 21 6 0 -0.083095 6.450245 10.049401 22 6 0 0.864720 5.895765 10.894655 23 6 0 2.044317 5.357271 10.361275 24 6 0 2.261039 5.385463 8.977206 25 6 0 1.304645 5.938977 8.139586 26 6 0 0.032412 9.655124 2.744640 27 6 0 1.175278 9.360379 2.002062 28 6 0 1.310885 9.852730 0.711456 29 6 0 0.338008 10.644860 0.116704 30 6 0 -0.807304 10.946598 0.847590 31 6 0 -0.939701 10.451103 2.135425 32 1 0 4.000600 11.588778 6.144569 33 1 0 0.960616 12.413018 3.431083 34 1 0 0.909678 8.007575 5.336198 35 1 0 -2.252718 8.928880 4.106258 36 1 0 -2.738886 7.090517 8.960613 37 1 0 -0.979777 6.890239 10.475558 38 1 0 0.707535 5.883418 11.968449 39 1 0 3.177444 4.971026 8.569304 40 1 0 1.464467 5.958282 7.066826 41 1 0 1.957817 8.757775 2.446326 42 1 0 0.481254 11.014233 -0.893022 43 1 0 -1.600146 11.560974 0.433738 44 1 0 -0.963096 11.069059 4.832432 45 1 0 -0.321221 10.070221 6.152899 46 1 0 -0.468330 6.485589 3.631273 47 1 0 -2.245125 6.457315 3.585027 48 1 0 -1.336915 7.394331 2.382030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395428 3.921213 5.500695 2.796449 0.000000 6 N 5.840053 5.213314 6.137788 3.043465 1.348691 7 N 7.584627 5.393892 5.327544 4.326530 2.190161 8 N 2.554907 5.224628 7.419536 2.753808 4.299458 9 N 9.349281 12.626722 13.095556 8.966078 10.005055 10 C 7.131221 5.889508 5.992030 3.938490 2.076760 11 C 6.573742 4.087567 4.972039 3.668173 1.348107 12 C 4.055707 3.015607 5.780458 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983421 5.903747 2.437672 3.827574 15 C 3.743944 3.809144 5.661097 2.928892 5.016114 16 C 1.739058 4.190181 7.179688 2.931375 4.221185 17 C 1.716554 6.279603 9.534500 4.965997 5.832739 18 C 2.543372 6.297452 8.779985 4.057152 5.236663 19 C 8.189621 11.510095 12.199916 7.931745 9.005973 20 C 3.981884 7.574711 9.461176 4.720221 5.918144 21 C 4.704449 8.651884 10.794814 6.031656 6.885462 22 C 6.078540 9.876475 11.580333 6.912609 7.784728 23 C 6.764179 10.152194 11.168674 6.719530 7.841869 24 C 6.290060 9.254146 9.882930 5.570066 7.003341 25 C 4.972819 7.937933 8.959624 4.439305 5.994608 26 C 5.247967 2.379054 3.625400 2.349964 2.985554 27 C 6.423166 3.629744 2.350004 2.636648 3.581633 28 C 7.600531 4.087296 1.341356 4.023521 4.594093 29 C 7.836420 3.621489 2.352051 4.934758 5.084933 30 C 6.908815 2.348020 3.611057 4.787692 4.681840 31 C 5.576035 1.357955 4.070969 3.677108 3.674021 32 H 7.901670 6.963038 6.645802 4.664766 3.118337 33 H 6.786323 3.493545 4.684628 4.141958 2.136721 34 H 4.132463 4.777557 5.740702 0.974868 3.120187 35 H 2.848922 2.256496 6.239989 3.357746 4.123700 36 H 2.454828 7.190466 10.613790 6.028239 6.752948 37 H 4.430261 8.650622 11.314315 6.529606 7.126764 38 H 6.783471 10.735765 12.618212 7.931703 8.624088 39 H 7.116258 9.705296 9.731711 5.765559 7.346527 40 H 4.906162 7.326054 7.970634 3.600718 5.523449 41 H 6.566394 4.516082 2.597018 2.234500 3.670413 42 H 8.875732 4.510981 2.592022 5.978582 6.048146 43 H 7.343862 2.557696 4.511990 5.757627 5.426003 44 H 4.149698 2.310351 6.075678 3.361124 2.076646 45 H 3.449116 3.824340 6.738942 2.745951 2.037314 46 H 4.226701 4.648137 5.551289 2.575484 5.108330 47 H 3.521454 4.388565 6.639270 3.918505 5.933089 48 H 4.641973 3.486612 4.936555 3.313433 5.221223 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326976 6.298609 0.000000 9 N 8.963146 10.974502 7.620738 0.000000 10 C 1.321011 1.357889 5.593088 9.656058 0.000000 11 C 2.205725 1.317773 5.567876 11.123957 2.082089 12 C 2.418198 3.591934 3.337672 9.959352 3.454960 13 C 3.272087 4.321679 2.944298 9.953051 4.222929 14 C 4.572492 5.829139 2.471453 10.029042 5.663970 15 C 5.680094 6.807338 3.164418 10.338889 6.673863 16 C 4.635971 6.352352 1.302427 8.882452 5.892646 17 C 5.885146 7.936151 2.304427 7.762341 7.204322 18 C 5.085401 7.221904 1.375641 6.859405 6.375943 19 C 8.026605 10.107864 6.475112 1.162596 8.811063 20 C 5.437211 7.668827 2.454150 5.392642 6.629205 21 C 6.312508 8.577385 3.722811 4.832254 7.467256 22 C 7.026027 9.267908 4.866387 3.509040 8.056446 23 C 6.971805 9.135906 5.077330 2.592676 7.886943 24 C 6.182825 8.281246 4.238314 3.513035 7.089395 25 C 5.365936 7.508532 2.857685 4.836246 6.420357 26 C 4.015850 4.260446 4.406302 11.285829 4.595153 27 C 4.356958 4.244915 5.177547 11.452779 4.643351 28 C 5.440944 4.805863 6.533421 12.766773 5.489584 29 C 6.146268 5.339325 7.199648 13.853674 6.209663 30 C 5.910000 5.347468 6.670614 13.724923 6.173090 31 C 4.915338 4.834083 5.335647 12.505322 5.420489 32 H 2.098683 2.148337 6.197717 9.299691 1.081124 33 H 3.233185 2.146561 6.075396 12.087163 3.142762 34 H 3.102311 4.806878 1.935239 8.104418 4.176494 35 H 5.074358 6.119508 3.319103 10.931138 6.122872 36 H 6.745020 8.830008 3.347059 7.718436 8.053738 37 H 6.668318 8.912157 4.061907 5.638753 7.862887 38 H 7.843289 10.074581 5.828182 3.484072 8.845143 39 H 6.469891 8.421439 4.882187 3.491918 7.237467 40 H 4.998454 7.006856 2.506867 5.654739 6.018220 41 H 4.117833 4.243295 4.925830 10.643930 4.387668 42 H 7.088869 6.053115 8.276866 14.854366 7.027442 43 H 6.715143 6.067674 7.428275 14.636046 6.970006 44 H 3.253486 3.987830 4.073518 10.907044 4.125938 45 H 2.493577 4.192354 2.731743 9.149942 3.735657 46 H 5.545344 6.777768 2.969551 9.597042 6.505718 47 H 6.583908 7.818521 3.478093 10.542585 7.646847 48 H 6.031351 6.808139 4.165808 11.286734 6.877435 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304518 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550969 1.532847 0.000000 16 C 5.398732 2.952741 2.506776 1.501489 2.481850 17 C 7.141616 4.730466 4.785797 3.914220 4.695515 18 C 6.566771 4.325522 4.233942 3.664351 4.352310 19 C 10.168161 8.881879 8.869407 8.898386 9.239751 20 C 7.240379 5.290621 5.234933 4.919600 5.472082 21 C 8.214157 6.311600 6.468818 6.131882 6.771923 22 C 9.070758 7.388697 7.531650 7.326850 7.879909 23 C 9.062016 7.593116 7.570554 7.521996 7.913443 24 C 8.184675 6.767035 6.547792 6.575120 6.839275 25 C 7.230954 5.576230 5.297608 5.214801 5.531597 26 C 3.193877 2.500454 1.520115 2.535434 3.005741 27 C 3.505208 3.549000 2.527360 3.634971 3.696367 28 C 4.156252 4.682095 3.803579 4.789687 4.712245 29 C 4.521214 5.038490 4.344063 5.138023 5.153402 30 C 4.278129 4.361751 3.843316 4.427356 4.680956 31 C 3.628873 3.091629 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149238 6.560740 7.512451 33 H 1.080965 2.858892 3.495452 4.821546 5.815212 34 H 4.214387 2.624509 1.921544 2.517783 3.106532 35 H 4.912316 2.756881 2.171564 1.093883 2.160378 36 H 8.065654 5.686046 5.845257 4.953062 5.700521 37 H 8.463646 6.450744 6.754078 6.297731 7.059301 38 H 9.904828 8.243329 8.491580 8.262071 8.867541 39 H 8.432139 7.239376 6.898439 7.053104 7.174367 40 H 6.692718 5.108554 4.589651 4.584202 4.740979 41 H 3.752525 3.784669 2.716769 3.877911 3.845860 42 H 5.346542 6.082805 5.428270 6.192983 6.127207 43 H 4.971385 5.045134 4.692805 5.099408 5.394165 44 H 2.759306 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091662 2.183789 2.738425 4.175334 46 H 5.931435 4.199320 2.760640 2.162450 1.092021 47 H 6.775712 4.719232 3.508390 2.175933 1.093366 48 H 5.771086 4.235980 2.811634 2.171071 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613687 5.696830 0.000000 20 C 3.589507 2.535920 1.466912 4.230059 0.000000 21 C 4.716834 3.035190 2.501107 3.718732 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208454 4.266768 1.430084 2.799980 24 C 5.529575 4.940511 3.758799 2.454027 2.423172 25 C 4.145798 3.758319 2.480799 3.721034 1.401735 26 C 3.851059 6.218788 5.724701 10.231711 6.719553 27 C 4.874147 7.224937 6.535440 10.465383 7.335699 28 C 6.135545 8.525112 7.894904 11.801509 8.721251 29 C 6.577768 8.975228 8.533342 12.848347 9.512101 30 C 5.862269 8.192171 7.935027 12.667365 9.052102 31 C 4.509424 6.819351 6.573065 11.425796 7.716599 32 H 6.665934 7.782164 6.864775 8.550770 6.898068 33 H 5.689770 7.585132 7.137689 11.103400 7.959955 34 H 2.467150 4.186727 3.162298 7.043104 3.747516 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609913 2.938617 37 H 4.823094 2.750181 2.726420 4.587035 2.160781 38 H 6.864263 5.083168 4.650566 2.668670 3.409652 39 H 6.173612 5.880666 4.631053 2.672180 3.408917 40 H 3.759025 4.020633 2.676386 4.598846 2.149727 41 H 4.895935 7.126893 6.261138 9.699888 6.873233 42 H 7.646578 10.047235 9.614124 13.865784 10.585783 43 H 6.504000 8.748088 8.633400 13.560298 9.826058 44 H 3.391645 5.112445 4.976446 9.815001 6.079748 45 H 2.538714 3.853195 3.471817 8.057086 4.408176 46 H 2.756637 4.808622 4.181854 8.534965 5.065016 47 H 2.706450 4.536228 4.425371 9.435345 5.600383 48 H 3.435117 5.728706 5.403585 10.204560 6.512123 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977727 9.013782 8.973986 7.876653 6.673362 27 C 8.649396 9.548728 9.308950 8.101325 7.027939 28 C 10.035802 10.934084 10.670805 9.443617 8.396108 29 C 10.790301 11.789638 11.654240 10.481784 9.351275 30 C 10.267181 11.368821 11.396601 10.316570 9.094493 31 C 8.909077 10.036491 10.125023 9.094802 7.838770 32 H 7.637330 8.050308 7.774274 7.037829 6.570276 33 H 8.969176 9.909020 9.949146 9.046386 8.012587 34 H 5.062129 5.946277 5.793350 4.685999 3.506291 35 H 6.794987 8.062292 8.387261 7.527014 6.153218 36 H 2.940856 4.260742 5.276839 5.282683 4.283722 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203461 8.986670 8.614948 7.356414 6.386350 42 H 11.869503 12.856714 12.692659 11.500961 10.393469 43 H 10.994634 12.149113 12.260670 11.226600 9.971196 44 H 7.023148 8.176456 8.499244 7.738053 6.511348 45 H 5.323876 6.427813 6.746709 6.049110 4.863902 46 H 6.429776 7.408214 7.271823 6.102354 4.875152 47 H 6.816344 7.963487 8.094871 7.108444 5.797719 48 H 7.826362 8.919512 8.902286 7.776707 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443733 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571809 5.487128 6.306120 7.116229 7.182362 33 H 2.989774 3.377393 3.751551 3.807772 3.456930 34 H 3.193773 3.607920 4.995379 5.875815 5.633248 35 H 2.757399 4.045366 5.007739 5.056974 4.096257 36 H 7.272937 8.300264 9.595784 10.015755 9.188118 37 H 8.272617 9.085482 10.457590 11.096828 10.448998 38 H 9.988003 10.565837 11.951543 12.777783 12.312759 39 H 8.109174 8.148850 9.437206 10.568880 10.545641 40 H 5.865041 6.108169 7.455269 8.457961 8.289941 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710926 3.937413 4.861367 4.910285 3.989766 45 H 3.451607 4.469098 5.685102 6.099217 5.399132 46 H 3.329085 3.690554 4.798810 5.504717 5.269193 47 H 4.014898 4.757386 5.694864 6.019749 5.451106 48 H 2.667906 3.212605 3.980627 4.301512 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463290 0.000000 33 H 3.023085 4.157388 0.000000 34 H 4.431251 4.799196 4.799998 0.000000 35 H 2.815201 7.094628 4.787545 3.516007 0.000000 36 H 7.817532 8.578177 8.520037 5.223925 5.213512 37 H 9.068582 8.101722 9.159194 5.588514 6.807674 38 H 10.966563 8.792781 10.751109 6.967041 8.935994 39 H 9.400900 7.095884 9.311223 4.981603 8.066601 40 H 7.091133 6.243798 7.425368 2.739062 5.604184 41 H 3.370405 5.085720 3.914710 3.164295 4.529156 42 H 3.392303 7.889460 4.569932 6.930132 6.067627 43 H 2.136291 7.998920 4.033307 6.554386 4.565213 44 H 2.766995 5.160435 2.733253 3.624051 2.602079 45 H 4.082608 4.580854 3.813146 2.537049 3.036788 46 H 4.264394 7.233984 6.100522 2.668729 3.062568 47 H 4.444753 8.478930 6.765417 3.927173 2.525940 48 H 3.092321 7.761388 5.618396 3.761696 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.330157 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296691 4.959805 4.299663 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202116 8.751327 10.024768 7.301905 5.424903 42 H 11.084177 12.181402 13.848968 11.546662 9.480956 43 H 9.694809 11.092284 13.061761 11.508268 9.207598 44 H 6.002008 7.021943 8.978008 8.264036 6.083224 45 H 4.754681 5.406603 7.239356 6.639387 4.575148 46 H 5.824365 6.875285 8.441195 6.322161 3.977031 47 H 5.435225 7.019112 8.906701 7.513742 5.112047 48 H 6.733171 8.117072 9.917766 8.033319 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423491 5.905081 4.471725 0.000000 45 H 4.544801 7.154029 6.047049 1.775758 0.000000 46 H 3.528897 6.471443 6.104488 4.764007 4.385182 47 H 4.924782 6.946336 6.032741 4.946493 4.832024 48 H 3.566282 5.209164 4.607173 4.432588 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705527862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161910878 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= -0.000003 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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000185 -0.000001136 -0.000000859 2 9 -0.000000045 -0.000000536 -0.000000422 3 9 0.000001089 0.000001058 0.000000578 4 8 0.000000274 0.000000365 0.000000060 5 7 -0.000000719 0.000000316 0.000000307 6 7 -0.000000854 0.000000441 0.000000676 7 7 -0.000001065 0.000000857 0.000001014 8 7 0.000000156 -0.000000362 -0.000000320 9 7 -0.000000424 0.000000607 0.000000467 10 6 -0.000000935 0.000000805 0.000000848 11 6 -0.000000732 0.000000462 0.000000552 12 6 -0.000000477 -0.000000054 0.000000097 13 6 0.000000090 -0.000000100 -0.000000078 14 6 0.000000353 -0.000000425 -0.000000511 15 6 0.000000981 -0.000000292 -0.000000554 16 6 0.000000142 -0.000000588 -0.000000511 17 6 -0.000000307 -0.000000967 -0.000000711 18 6 -0.000000140 -0.000000545 -0.000000450 19 6 -0.000000061 0.000000223 0.000000608 20 6 -0.000000212 -0.000000318 -0.000000237 21 6 -0.000000592 -0.000000452 -0.000000267 22 6 -0.000000613 -0.000000254 -0.000000009 23 6 -0.000000305 0.000000174 0.000000070 24 6 0.000000103 0.000000323 0.000000187 25 6 0.000000152 0.000000065 0.000000013 26 6 0.000000270 0.000000154 0.000000058 27 6 0.000000659 0.000000464 0.000000279 28 6 0.000000732 0.000000754 0.000000314 29 6 0.000000672 0.000000439 0.000000194 30 6 0.000000446 -0.000000030 -0.000000045 31 6 0.000000291 -0.000000084 -0.000000288 32 1 -0.000001129 0.000001060 0.000001158 33 1 -0.000000680 0.000000348 0.000000509 34 1 0.000000136 0.000000152 0.000000160 35 1 0.000000250 -0.000000709 -0.000000608 36 1 -0.000000428 -0.000001221 -0.000000909 37 1 -0.000000753 -0.000000804 -0.000000470 38 1 -0.000000815 -0.000000396 -0.000000103 39 1 0.000000310 0.000000607 0.000000438 40 1 0.000000381 0.000000212 0.000000085 41 1 0.000000688 0.000000742 0.000000422 42 1 0.000000841 0.000000527 0.000000289 43 1 0.000000369 -0.000000225 -0.000000219 44 1 -0.000000615 -0.000000364 -0.000000113 45 1 -0.000000654 -0.000000275 -0.000000037 46 1 0.000001094 -0.000000117 -0.000000370 47 1 0.000001129 -0.000000628 -0.000000811 48 1 0.000001132 -0.000000275 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000037 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 34 38 39 40 41 42 44 45 46 47 48 49 51 52 54 55 56 57 58 59 63 64 65 66 67 68 69 70 74 75 76 77 78 79 81 82 83 84 85 86 87 90 92 94 95 96 97 100 102 103 104 106 DE= 5.91D-11 DEPred=-1.81D-12 R=-3.27D+01 Trust test=-3.27D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 -1 Eigenvalues --- 0.00003 0.00218 0.00297 0.00338 0.00487 Eigenvalues --- 0.00663 0.00801 0.00826 0.01260 0.01516 Eigenvalues --- 0.01615 0.01778 0.01884 0.01960 0.02076 Eigenvalues --- 0.02103 0.02127 0.02140 0.02157 0.02163 Eigenvalues --- 0.02181 0.02209 0.02217 0.02263 0.02273 Eigenvalues --- 0.02327 0.02368 0.02399 0.02432 0.02566 Eigenvalues --- 0.02595 0.03074 0.03388 0.03477 0.04543 Eigenvalues --- 0.04583 0.04907 0.05286 0.05354 0.05457 Eigenvalues --- 0.05570 0.05651 0.05775 0.06550 0.07268 Eigenvalues --- 0.07800 0.08292 0.08881 0.09040 0.10818 Eigenvalues --- 0.12242 0.13143 0.14665 0.14836 0.15048 Eigenvalues --- 0.15506 0.15668 0.15726 0.15871 0.15915 Eigenvalues --- 0.15973 0.16034 0.16075 0.16357 0.17804 Eigenvalues --- 0.18372 0.18974 0.19586 0.20263 0.21312 Eigenvalues --- 0.21479 0.21921 0.22117 0.22523 0.22619 Eigenvalues --- 0.22909 0.23323 0.23998 0.24079 0.24289 Eigenvalues --- 0.24981 0.25342 0.25683 0.27272 0.27344 Eigenvalues --- 0.27586 0.29165 0.29459 0.30192 0.31612 Eigenvalues --- 0.32386 0.33432 0.35251 0.36051 0.36882 Eigenvalues --- 0.37923 0.38857 0.40364 0.41289 0.41779 Eigenvalues --- 0.43002 0.43706 0.44275 0.44870 0.45641 Eigenvalues --- 0.45956 0.46286 0.46468 0.47134 0.47754 Eigenvalues --- 0.48386 0.48504 0.48728 0.49144 0.49470 Eigenvalues --- 0.49945 0.50524 0.51019 0.51201 0.51538 Eigenvalues --- 0.52373 0.52862 0.55095 0.55523 0.58379 Eigenvalues --- 0.59599 0.60133 0.61459 0.61650 0.63131 Eigenvalues --- 0.63376 0.65183 0.65567 0.67268 0.67623 Eigenvalues --- 0.70687 0.76750 1.35683 Eigenvalue 1 is 2.83D-05 Eigenvector: D63 D67 D65 D15 D16 1 -0.29596 -0.25340 -0.24591 -0.23398 -0.23130 D64 D18 D19 D68 D66 1 -0.21359 -0.20244 -0.19976 -0.17103 -0.16354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.55151116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37877 0.62123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 -0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 -0.00000 0.00000 2.56616 R4 2.53479 0.00000 -0.00000 0.00000 0.00000 2.53480 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 -0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 -0.00000 0.00000 2.54866 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 -0.00000 0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 -0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R20 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 R21 2.95482 -0.00000 -0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 -0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R34 2.64890 0.00000 -0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 -0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 0.00000 -0.00000 0.00000 0.00000 2.62031 R41 2.05098 0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 0.00000 -0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86042 -0.00000 -0.00000 0.00000 -0.00000 1.86042 A3 1.91552 0.00000 -0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26117 0.00000 -0.00000 0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 -0.00000 0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 -0.00000 0.00000 2.21139 A15 1.94110 -0.00000 -0.00000 -0.00000 -0.00000 1.94110 A16 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93056 0.00000 0.00000 -0.00000 0.00000 1.93056 A19 1.91935 -0.00000 -0.00000 -0.00000 -0.00000 1.91935 A20 1.89994 0.00000 0.00000 -0.00000 0.00000 1.89994 A21 1.92148 0.00000 -0.00000 0.00000 0.00000 1.92148 A22 1.92890 -0.00000 -0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89900 0.00000 0.00000 -0.00000 0.00000 1.89900 A26 1.93037 0.00000 -0.00000 0.00000 0.00000 1.93037 A27 1.93621 -0.00000 -0.00000 -0.00000 -0.00000 1.93621 A28 1.91501 -0.00000 -0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 0.00000 -0.00000 0.00000 0.00000 1.89021 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 -0.00000 -0.00000 0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 0.00000 2.11199 A44 2.24383 -0.00000 -0.00000 0.00000 -0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 -0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 0.00000 2.07655 A51 2.10785 0.00000 -0.00000 0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00000 0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 -0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 0.00000 2.10392 A72 2.07437 0.00000 -0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 -0.00000 0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 -0.00000 0.00000 2.05352 A83 2.14433 -0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.14468 -0.00000 0.00000 -0.00000 -0.00000 3.14468 A85 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 -0.00000 0.00000 -0.00000 0.00840 D4 -3.10463 -0.00000 -0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 0.00000 0.00000 1.18929 D6 -0.92880 0.00000 0.00000 0.00000 0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 0.00000 0.00000 -3.03232 D8 0.01233 -0.00000 -0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 -0.00000 -0.00000 -0.00000 3.04806 D10 -0.01516 -0.00000 -0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 -0.00000 0.00000 -0.00000 -3.03822 D13 0.10633 0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55583 0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50356 0.00000 0.00000 -0.00000 0.00000 0.50357 D17 1.42501 0.00000 0.00000 -0.00000 0.00000 1.42501 D18 -0.71510 0.00000 0.00000 -0.00000 0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 -0.00000 0.00000 -2.76737 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13423 0.00000 -0.00000 0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 -0.00000 0.00000 -0.00000 -0.00714 D27 3.13278 -0.00000 -0.00000 0.00000 -0.00000 3.13277 D28 0.01400 0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D30 0.88130 0.00000 0.00000 -0.00000 0.00000 0.88130 D31 3.00776 -0.00000 0.00000 -0.00000 0.00000 3.00776 D32 -1.16145 0.00000 0.00000 -0.00000 0.00000 -1.16145 D33 3.01113 0.00000 0.00000 -0.00000 0.00000 3.01113 D34 -1.14560 -0.00000 0.00000 -0.00000 0.00000 -1.14560 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 0.00000 0.00000 -0.00000 0.00000 -1.17290 D37 0.95356 -0.00000 0.00000 -0.00000 0.00000 0.95356 D38 3.06753 0.00000 0.00000 -0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 -0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 -0.00000 0.00000 1.09888 D41 -3.11900 0.00000 0.00000 -0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 -0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 -0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 -0.00000 0.00000 1.04217 D45 1.04568 -0.00000 0.00000 -0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 -0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00000 0.00000 -0.04909 D49 3.13922 -0.00000 0.00000 -0.00000 0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00000 0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 0.00000 -1.06780 D52 -2.15168 0.00000 0.00000 -0.00000 0.00000 -2.15168 D53 1.03663 0.00000 0.00000 -0.00000 0.00000 1.03663 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12103 0.00000 0.00000 -0.00000 0.00000 -1.12103 D58 0.97821 0.00000 0.00000 -0.00000 0.00000 0.97821 D59 3.07717 0.00000 0.00000 -0.00000 0.00000 3.07717 D60 3.08377 -0.00000 0.00000 -0.00000 -0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99879 -0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.33916 -0.00000 -0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 0.00000 -0.00000 0.00000 -0.00000 -0.80060 D65 -1.81222 -0.00000 -0.00000 -0.00000 -0.00000 -1.81223 D66 1.33120 -0.00000 -0.00000 -0.00000 -0.00000 1.33120 D67 0.27659 -0.00000 -0.00000 -0.00000 -0.00000 0.27659 D68 -2.86317 0.00000 -0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D71 3.09600 0.00000 -0.00000 0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 -0.00000 0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 -0.00000 0.00000 -0.00000 2.84878 D74 -0.29227 -0.00000 -0.00000 0.00000 -0.00000 -0.29227 D75 -0.30745 -0.00000 -0.00000 0.00000 -0.00000 -0.30746 D76 2.83468 -0.00000 -0.00000 0.00000 -0.00000 2.83468 D77 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D78 -0.03686 0.00000 -0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 0.00000 -0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 -0.00000 0.00000 -0.00000 -3.13201 D82 0.00313 -0.00000 -0.00000 -0.00000 -0.00000 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D87 -3.11091 0.00000 0.00000 -0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D90 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D91 0.01072 0.00000 0.00000 -0.00000 0.00000 0.01072 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D94 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D95 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 0.00000 -0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 -0.00000 0.00000 -0.00000 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 0.00000 3.12606 D105 -0.03498 -0.00000 -0.00000 0.00000 -0.00000 -0.03498 D106 3.09508 -0.00000 0.00000 -0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 -0.00000 0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D109 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 -0.00000 0.00000 0.01478 D112 -3.12440 -0.00000 -0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D116 3.13771 0.00000 -0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D119 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 0.00000 0.00201 D121 3.13170 0.00000 0.00000 -0.00000 0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 0.00000 -0.00981 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.999198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959866 6.679551 2 9 0 -2.064869 10.775463 2.823051 3 9 0 2.419952 9.554919 0.018262 4 8 0 1.044854 8.400302 4.454236 5 7 0 1.092561 11.115114 5.123305 6 7 0 2.056458 10.808947 6.015566 7 7 0 2.800396 12.353830 4.535350 8 7 0 -0.522652 7.364124 6.467371 9 7 0 3.819498 4.317034 11.938809 10 6 0 3.054239 11.580016 5.621922 11 6 0 1.557302 12.026497 4.245358 12 6 0 -0.153847 10.397631 5.125033 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388808 8.304639 4.352357 15 6 0 -1.360945 7.081316 3.429144 16 6 0 -1.512523 7.859440 5.780979 17 6 0 -2.201509 7.289062 8.044137 18 6 0 -0.883914 7.042022 7.755054 19 6 0 3.024892 4.784672 11.230610 20 6 0 0.118505 6.472686 8.662163 21 6 0 -0.083094 6.450248 10.049401 22 6 0 0.864721 5.895769 10.894656 23 6 0 2.044317 5.357270 10.361275 24 6 0 2.261037 5.385458 8.977206 25 6 0 1.304643 5.938972 8.139586 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175279 9.360378 2.002063 28 6 0 1.310887 9.852731 0.711457 29 6 0 0.338010 10.644861 0.116706 30 6 0 -0.807302 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000602 11.588780 6.144559 33 1 0 0.960607 12.413024 3.431088 34 1 0 0.909677 8.007573 5.336198 35 1 0 -2.252717 8.928879 4.106257 36 1 0 -2.738885 7.090518 8.960614 37 1 0 -0.979775 6.890245 10.475558 38 1 0 0.707537 5.883425 11.968450 39 1 0 3.177440 4.971018 8.569304 40 1 0 1.464464 5.958275 7.066825 41 1 0 1.957818 8.757774 2.446327 42 1 0 0.481257 11.014235 -0.893020 43 1 0 -1.600144 11.560976 0.433739 44 1 0 -0.963098 11.069057 4.832435 45 1 0 -0.321219 10.070219 6.152901 46 1 0 -0.468328 6.485589 3.631272 47 1 0 -2.245123 6.457314 3.585026 48 1 0 -1.336913 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395428 3.921210 5.500694 2.796451 0.000000 6 N 5.840055 5.213311 6.137782 3.043463 1.348691 7 N 7.584626 5.393886 5.327543 4.326533 2.190161 8 N 2.554907 5.224628 7.419535 2.753807 4.299460 9 N 9.349281 12.626722 13.095556 8.966078 10.005058 10 C 7.131222 5.889503 5.992023 3.938490 2.076760 11 C 6.573740 4.087562 4.972042 3.668177 1.348107 12 C 4.055706 3.015606 5.780459 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743946 3.809144 5.661096 2.928891 5.016114 16 C 1.739059 4.190181 7.179687 2.931374 4.221186 17 C 1.716554 6.279602 9.534499 4.965996 5.832738 18 C 2.543372 6.297452 8.779985 4.057151 5.236664 19 C 8.189621 11.510096 12.199916 7.931745 9.005975 20 C 3.981884 7.574711 9.461175 4.720220 5.918146 21 C 4.704449 8.651882 10.794812 6.031654 6.885461 22 C 6.078540 9.876473 11.580331 6.912608 7.784727 23 C 6.764179 10.152194 11.168674 6.719530 7.841871 24 C 6.290060 9.254147 9.882932 5.570067 7.003346 25 C 4.972819 7.937934 8.959625 4.439306 5.994613 26 C 5.247966 2.379054 3.625400 2.349963 2.985553 27 C 6.423165 3.629744 2.350005 2.636647 3.581632 28 C 7.600531 4.087296 1.341356 4.023520 4.594092 29 C 7.836420 3.621489 2.352051 4.934758 5.084930 30 C 6.908815 2.348020 3.611057 4.787692 4.681837 31 C 5.576035 1.357955 4.070969 3.677107 3.674018 32 H 7.901673 6.963033 6.645792 4.664765 3.118337 33 H 6.786320 3.493539 4.684638 4.141964 2.136721 34 H 4.132463 4.777557 5.740701 0.974868 3.120190 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454828 7.190466 10.613789 6.028238 6.752947 37 H 4.430261 8.650619 11.314312 6.529603 7.126760 38 H 6.783471 10.735763 12.618210 7.931701 8.624085 39 H 7.116258 9.705298 9.731714 5.765562 7.346534 40 H 4.906162 7.326057 7.970637 3.600722 5.523457 41 H 6.566394 4.516082 2.597018 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048143 43 H 7.343862 2.557696 4.511990 5.757627 5.426000 44 H 4.149694 2.310351 6.075680 3.361124 2.076646 45 H 3.449116 3.824341 6.738942 2.745950 2.037314 46 H 4.226703 4.648137 5.551287 2.575483 5.108330 47 H 3.521457 4.388565 6.639268 3.918504 5.933089 48 H 4.641974 3.486613 4.936553 3.313432 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326978 6.298612 0.000000 9 N 8.963149 10.974509 7.620738 0.000000 10 C 1.321011 1.357889 5.593092 9.656064 0.000000 11 C 2.205725 1.317773 5.567879 11.123962 2.082089 12 C 2.418198 3.591934 3.337672 9.959351 3.454960 13 C 3.272085 4.321680 2.944297 9.953051 4.222928 14 C 4.572492 5.829139 2.471453 10.029042 5.663970 15 C 5.680093 6.807338 3.164418 10.338889 6.673861 16 C 4.635973 6.352354 1.302427 8.882452 5.892648 17 C 5.885149 7.936152 2.304427 7.762341 7.204325 18 C 5.085404 7.221907 1.375641 6.859405 6.375946 19 C 8.026608 10.107871 6.475113 1.162596 8.811069 20 C 5.437214 7.668832 2.454150 5.392642 6.629209 21 C 6.312509 8.577386 3.722811 4.832254 7.467258 22 C 7.026028 9.267910 4.866387 3.509041 8.056449 23 C 6.971808 9.135913 5.077330 2.592676 7.886949 24 C 6.182831 8.281256 4.238315 3.513036 7.089404 25 C 5.365942 7.508541 2.857685 4.836246 6.420365 26 C 4.015846 4.260444 4.406302 11.285829 4.595149 27 C 4.356952 4.244914 5.177546 11.452778 4.643346 28 C 5.440938 4.805860 6.533420 12.766773 5.489578 29 C 6.146262 5.339319 7.199648 13.853673 6.209655 30 C 5.909995 5.347462 6.670613 13.724923 6.173083 31 C 4.915333 4.834078 5.335647 12.505322 5.420484 32 H 2.098683 2.148337 6.197721 9.299699 1.081124 33 H 3.233185 2.146561 6.075398 12.087168 3.142762 34 H 3.102313 4.806883 1.935238 8.104418 4.176498 35 H 5.074358 6.119506 3.319103 10.931138 6.122871 36 H 6.745023 8.830008 3.347059 7.718436 8.053740 37 H 6.668317 8.912155 4.061906 5.638753 7.862887 38 H 7.843289 10.074581 5.828182 3.484072 8.845144 39 H 6.469899 8.421452 4.882188 3.491918 7.237478 40 H 4.998462 7.006868 2.506868 5.654739 6.018231 41 H 4.117828 4.243298 4.925829 10.643930 4.387664 42 H 7.088862 6.053109 8.276866 14.854366 7.027434 43 H 6.715138 6.067667 7.428275 14.636046 6.969999 44 H 3.253487 3.987829 4.073516 10.907042 4.125938 45 H 2.493578 4.192354 2.731742 9.149940 3.735658 46 H 5.545342 6.777769 2.969551 9.597043 6.505716 47 H 6.583907 7.818521 3.478093 10.542586 7.646846 48 H 6.031348 6.808137 4.165808 11.286734 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550968 1.532847 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481851 17 C 7.141615 4.730464 4.785796 3.914220 4.695516 18 C 6.566772 4.325520 4.233941 3.664351 4.352310 19 C 10.168166 8.881879 8.869407 8.898387 9.239752 20 C 7.240381 5.290620 5.234933 4.919600 5.472082 21 C 8.214156 6.311596 6.468816 6.131881 6.771924 22 C 9.070758 7.388694 7.531649 7.326849 7.879910 23 C 9.062020 7.593115 7.570554 7.521996 7.913443 24 C 8.184683 6.767037 6.547793 6.575121 6.839275 25 C 7.230961 5.576232 5.297609 5.214802 5.531597 26 C 3.193877 2.500455 1.520115 2.535434 3.005740 27 C 3.505211 3.549001 2.527359 3.634971 3.696365 28 C 4.156253 4.682095 3.803579 4.789686 4.712244 29 C 4.521212 5.038490 4.344063 5.138023 5.153401 30 C 4.278125 4.361751 3.843316 4.427356 4.680956 31 C 3.628869 3.091629 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149237 6.560740 7.512449 33 H 1.080965 2.858892 3.495455 4.821547 5.815214 34 H 4.214392 2.624510 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065652 5.686044 5.845256 4.953062 5.700523 37 H 8.463641 6.450739 6.754075 6.297730 7.059302 38 H 9.904826 8.243325 8.491577 8.262071 8.867543 39 H 8.432149 7.239379 6.898442 7.053106 7.174367 40 H 6.692729 5.108559 4.589654 4.584204 4.740979 41 H 3.752530 3.784670 2.716769 3.877910 3.845858 42 H 5.346539 6.082805 5.428270 6.192983 6.127206 43 H 4.971379 5.045134 4.692805 5.099408 5.394165 44 H 2.759305 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091662 2.183789 2.738425 4.175335 46 H 5.931436 4.199320 2.760639 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175933 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589506 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724700 10.231711 6.719552 27 C 4.874146 7.224937 6.535439 10.465383 7.335698 28 C 6.135544 8.525111 7.894903 11.801509 8.721250 29 C 6.577768 8.975228 8.533341 12.848347 9.512101 30 C 5.862269 8.192171 7.935026 12.667365 9.052102 31 C 4.509424 6.819350 6.573065 11.425796 7.716599 32 H 6.665936 7.782169 6.864779 8.550778 6.898074 33 H 5.689770 7.585129 7.137689 11.103404 7.959956 34 H 2.467149 4.186725 3.162297 7.043104 3.747515 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938616 37 H 4.823093 2.750181 2.726420 4.587036 2.160781 38 H 6.864262 5.083168 4.650566 2.668670 3.409652 39 H 6.173613 5.880666 4.631054 2.672180 3.408917 40 H 3.759026 4.020633 2.676386 4.598846 2.149727 41 H 4.895934 7.126892 6.261137 9.699888 6.873232 42 H 7.646578 10.047235 9.614123 13.865784 10.585782 43 H 6.504000 8.748088 8.633399 13.560298 9.826057 44 H 3.391643 5.112441 4.976443 9.814999 6.079745 45 H 2.538715 3.853193 3.471815 8.057084 4.408174 46 H 2.756637 4.808624 4.181854 8.534966 5.065017 47 H 2.706450 4.536230 4.425371 9.435346 5.600383 48 H 3.435117 5.728706 5.403585 10.204561 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977725 9.013780 8.973986 7.876654 6.673363 27 C 8.649394 9.548727 9.308949 8.101326 7.027940 28 C 10.035800 10.934082 10.670805 9.443618 8.396109 29 C 10.790299 11.789636 11.654239 10.481785 9.351276 30 C 10.267179 11.368819 11.396601 10.316571 9.094494 31 C 8.909076 10.036490 10.125023 9.094803 7.838772 32 H 7.637334 8.050313 7.774281 7.037839 6.570285 33 H 8.969174 9.909019 9.949150 9.046393 8.012594 34 H 5.062128 5.946275 5.793351 4.686001 3.506293 35 H 6.794987 8.062291 8.387261 7.527015 6.153218 36 H 2.940856 4.260742 5.276838 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203459 8.986668 8.614947 7.356415 6.386351 42 H 11.869501 12.856712 12.692658 11.500962 10.393470 43 H 10.994632 12.149111 12.260670 11.226601 9.971198 44 H 7.023143 8.176451 8.499242 7.738053 6.511349 45 H 5.323871 6.427809 6.746707 6.049110 4.863902 46 H 6.429777 7.408215 7.271824 6.102355 4.875152 47 H 6.816346 7.963489 8.094872 7.108443 5.797718 48 H 7.826363 8.919512 8.902287 7.776708 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571803 5.487121 6.306111 7.116219 7.182354 33 H 2.989777 3.377401 3.751559 3.807775 3.456929 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757399 4.045366 5.007739 5.056974 4.096257 36 H 7.272937 8.300263 9.595783 10.015755 9.188117 37 H 8.272614 9.085479 10.457586 11.096824 10.448995 38 H 9.988001 10.565835 11.951540 12.777780 12.312757 39 H 8.109177 8.148853 9.437209 10.568883 10.545644 40 H 5.865044 6.108171 7.455272 8.457964 8.289944 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861370 4.910287 3.989768 45 H 3.451607 4.469098 5.685102 6.099217 5.399132 46 H 3.329084 3.690553 4.798809 5.504716 5.269193 47 H 4.014897 4.757384 5.694862 6.019748 5.451106 48 H 2.667905 3.212603 3.980625 4.301511 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463283 0.000000 33 H 3.023084 4.157388 0.000000 34 H 4.431250 4.799198 4.800004 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817531 8.578182 8.520033 5.223924 5.213512 37 H 9.068579 8.101723 9.159188 5.588512 6.807672 38 H 10.966560 8.792784 10.751105 6.967039 8.935993 39 H 9.400903 7.095897 9.311234 4.981605 8.066602 40 H 7.091136 6.243810 7.425379 2.739066 5.604185 41 H 3.370405 5.085714 3.914721 3.164294 4.529156 42 H 3.392303 7.889450 4.569934 6.930132 6.067627 43 H 2.136291 7.998912 4.033302 6.554386 4.565213 44 H 2.766997 5.160435 2.733251 3.624051 2.602079 45 H 4.082609 4.580855 3.813146 2.537049 3.036790 46 H 4.264394 7.233982 6.100525 2.668727 3.062568 47 H 4.444753 8.478929 6.765418 3.927171 2.525940 48 H 3.092321 7.761384 5.618397 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296691 4.959805 4.299663 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751323 10.024765 7.301908 5.424906 42 H 11.084176 12.181398 13.848965 11.546665 9.480958 43 H 9.694808 11.092281 13.061758 11.508270 9.207601 44 H 6.002004 7.021935 8.978002 8.264038 6.083227 45 H 4.754679 5.406597 7.239351 6.639388 4.575151 46 H 5.824367 6.875287 8.441196 6.322161 3.977030 47 H 5.435227 7.019114 8.906703 7.513741 5.112045 48 H 6.733172 8.117072 9.917766 8.033319 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905083 4.471726 0.000000 45 H 4.544800 7.154030 6.047050 1.775758 0.000000 46 H 3.528895 6.471442 6.104488 4.764007 4.385182 47 H 4.924780 6.946335 6.032741 4.946492 4.832025 48 H 3.566281 5.209164 4.607173 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2706180580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162563515 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.chk" B after Tr= 0.000003 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(RAPFD) = -1794.24254069 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 -0.000001147 -0.000000883 2 9 -0.000000039 -0.000000533 -0.000000416 3 9 0.000001038 0.000001075 0.000000617 4 8 0.000000281 0.000000342 0.000000128 5 7 -0.000000763 0.000000269 0.000000377 6 7 -0.000000798 0.000000441 0.000000679 7 7 -0.000001013 0.000000808 0.000000920 8 7 0.000000123 -0.000000397 -0.000000289 9 7 -0.000000293 0.000000525 0.000000590 10 6 -0.000000994 0.000000874 0.000000893 11 6 -0.000000682 0.000000531 0.000000568 12 6 -0.000000513 -0.000000173 -0.000000008 13 6 0.000000104 -0.000000021 -0.000000063 14 6 0.000000413 -0.000000434 -0.000000455 15 6 0.000000947 -0.000000357 -0.000000540 16 6 0.000000013 -0.000000516 -0.000000616 17 6 -0.000000255 -0.000000997 -0.000000749 18 6 -0.000000187 -0.000000549 -0.000000312 19 6 -0.000000364 0.000000413 0.000000321 20 6 -0.000000162 -0.000000322 -0.000000240 21 6 -0.000000532 -0.000000473 -0.000000279 22 6 -0.000000556 -0.000000285 -0.000000044 23 6 -0.000000230 0.000000119 0.000000197 24 6 0.000000097 0.000000313 0.000000225 25 6 0.000000118 0.000000062 0.000000058 26 6 0.000000316 0.000000125 0.000000032 27 6 0.000000615 0.000000536 0.000000268 28 6 0.000000791 0.000000714 0.000000312 29 6 0.000000700 0.000000426 0.000000169 30 6 0.000000434 0.000000003 -0.000000125 31 6 0.000000264 -0.000000128 -0.000000162 32 1 -0.000001129 0.000001069 0.000001171 33 1 -0.000000669 0.000000332 0.000000505 34 1 0.000000186 0.000000180 0.000000136 35 1 0.000000198 -0.000000677 -0.000000610 36 1 -0.000000421 -0.000001225 -0.000000921 37 1 -0.000000760 -0.000000807 -0.000000460 38 1 -0.000000833 -0.000000405 -0.000000131 39 1 0.000000292 0.000000641 0.000000442 40 1 0.000000386 0.000000225 0.000000073 41 1 0.000000699 0.000000734 0.000000440 42 1 0.000000839 0.000000545 0.000000254 43 1 0.000000336 -0.000000196 -0.000000243 44 1 -0.000000619 -0.000000362 -0.000000125 45 1 -0.000000640 -0.000000257 -0.000000015 46 1 0.000001097 -0.000000113 -0.000000362 47 1 0.000001103 -0.000000654 -0.000000819 48 1 0.000001126 -0.000000273 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000017 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 34 38 40 41 42 44 45 46 47 48 49 51 52 54 55 57 58 63 64 65 66 67 68 69 70 75 76 77 78 79 81 82 83 84 85 86 87 90 92 94 95 96 97 102 103 104 107 DE= -8.64D-12 DEPred=-2.00D-12 R= 4.32D+00 Trust test= 4.32D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00010 0.00231 0.00327 0.00359 0.00437 Eigenvalues --- 0.00503 0.00686 0.00804 0.01234 0.01520 Eigenvalues --- 0.01589 0.01760 0.01876 0.01924 0.02046 Eigenvalues --- 0.02078 0.02104 0.02143 0.02162 0.02171 Eigenvalues --- 0.02173 0.02206 0.02212 0.02238 0.02302 Eigenvalues --- 0.02328 0.02350 0.02366 0.02421 0.02544 Eigenvalues --- 0.02592 0.03030 0.03462 0.03889 0.04420 Eigenvalues --- 0.04557 0.04995 0.05152 0.05365 0.05427 Eigenvalues --- 0.05566 0.05657 0.05849 0.06073 0.07145 Eigenvalues --- 0.07780 0.08327 0.08610 0.09074 0.10218 Eigenvalues --- 0.12052 0.13060 0.14458 0.14694 0.15100 Eigenvalues --- 0.15433 0.15521 0.15669 0.15821 0.15901 Eigenvalues --- 0.15969 0.16036 0.16070 0.16312 0.16991 Eigenvalues --- 0.17624 0.19228 0.19589 0.19915 0.20453 Eigenvalues --- 0.21464 0.21909 0.22178 0.22291 0.22592 Eigenvalues --- 0.22835 0.23337 0.23786 0.24061 0.24338 Eigenvalues --- 0.24914 0.25204 0.25885 0.26980 0.27318 Eigenvalues --- 0.28288 0.28830 0.29031 0.30259 0.31314 Eigenvalues --- 0.32101 0.33510 0.34570 0.35959 0.36385 Eigenvalues --- 0.37151 0.39018 0.39971 0.41070 0.41919 Eigenvalues --- 0.43307 0.43642 0.44186 0.45352 0.45636 Eigenvalues --- 0.45967 0.46219 0.46328 0.46944 0.47478 Eigenvalues --- 0.48085 0.48480 0.48969 0.49293 0.49380 Eigenvalues --- 0.49919 0.50283 0.50938 0.50963 0.51374 Eigenvalues --- 0.52960 0.54272 0.55186 0.55641 0.58708 Eigenvalues --- 0.59878 0.59993 0.61294 0.61617 0.63044 Eigenvalues --- 0.63386 0.65252 0.65268 0.67390 0.67510 Eigenvalues --- 0.70774 0.76686 1.34552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.64163282D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04782 -0.04782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 -0.00000 0.00000 0.00000 2.46123 R14 2.59958 0.00000 -0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 -0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 -0.00000 0.00000 0.00000 2.06294 R21 2.95482 -0.00000 -0.00000 -0.00000 -0.00000 2.95482 R22 2.87260 0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 -0.00000 0.00000 0.00000 2.64792 R40 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 -0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 -0.00000 0.00000 0.00000 2.05044 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.86042 -0.00000 -0.00000 0.00000 0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 -0.00000 0.00000 0.00000 2.10058 A5 2.26117 0.00000 -0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 -0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96359 0.00000 -0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 -0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 -0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A19 1.91935 0.00000 -0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A22 1.92890 0.00000 -0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 -0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93621 0.00000 -0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 -0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 -0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 0.00000 0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 -0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 -0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 -0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 -0.00000 0.00000 0.00000 2.20946 A48 2.11744 0.00000 -0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 -0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 -0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 -0.00000 0.00000 0.00000 2.08731 A57 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 -0.00000 -0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 -0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A82 2.05352 0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.14468 0.00000 -0.00000 0.00000 0.00000 3.14468 A85 3.14223 -0.00000 -0.00000 0.00000 0.00000 3.14223 D1 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D3 0.00840 0.00000 -0.00000 0.00000 0.00000 0.00840 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 -0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 -0.00000 0.00000 0.00000 0.01233 D9 3.04806 0.00000 -0.00000 0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 -0.00000 0.00000 0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03822 -0.00000 -0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 -0.00000 0.00000 -0.00000 -0.00000 -1.58724 D15 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55583 D16 0.50357 0.00000 0.00000 -0.00000 -0.00000 0.50356 D17 1.42501 -0.00000 0.00000 -0.00000 -0.00000 1.42501 D18 -0.71510 -0.00000 0.00000 -0.00000 -0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 -0.00000 -0.00000 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 -0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 -0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 -0.00000 -0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 0.00000 -0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 0.00000 0.00000 0.88130 D31 3.00776 0.00000 0.00000 0.00000 0.00000 3.00776 D32 -1.16145 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14560 0.00000 0.00000 0.00000 0.00000 -1.14560 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 -0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 -0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02708 -0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 -0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 -0.00000 0.00000 0.00000 0.99809 D55 3.09734 0.00000 -0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 -0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 -0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 0.00000 -0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 -0.00000 0.00000 0.00000 -1.10017 D62 0.99879 0.00000 -0.00000 0.00000 0.00000 0.99879 D63 2.33916 -0.00000 -0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 -0.00000 -0.00000 -0.00000 -0.00000 -0.80060 D65 -1.81223 0.00000 -0.00000 0.00000 0.00000 -1.81223 D66 1.33120 0.00000 -0.00000 -0.00000 -0.00000 1.33120 D67 0.27659 0.00000 -0.00000 -0.00000 -0.00000 0.27659 D68 -2.86317 -0.00000 -0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 -0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 0.00000 -0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 0.00000 -0.00000 0.00000 0.00000 2.84878 D74 -0.29227 0.00000 -0.00000 0.00000 0.00000 -0.29227 D75 -0.30746 -0.00000 -0.00000 0.00000 0.00000 -0.30745 D76 2.83468 -0.00000 -0.00000 0.00000 0.00000 2.83468 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 0.00000 0.00000 0.00000 0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 0.00000 -0.00000 0.00000 0.00000 3.10419 D81 -3.13201 -0.00000 -0.00000 -0.00000 -0.00000 -3.13201 D82 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 -0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13736 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 -0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 -0.00000 -0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 -0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 -0.00000 0.00000 0.00000 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 -0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 -0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 -0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 0.00000 0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D116 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 0.00000 0.00000 -0.00981 D124 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.822076D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7391 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7166 -DE/DX = 0.0 ! ! R3 R(2,31) 1.358 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3414 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4007 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9749 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3481 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4382 -DE/DX = 0.0 ! ! R10 R(6,10) 1.321 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3579 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3178 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3024 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3756 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1626 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,33) 1.081 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5549 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0915 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0917 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5636 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5201 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5328 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5015 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0939 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0934 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0932 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3714 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0808 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4669 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4301 -DE/DX = 0.0 ! ! R33 R(20,21) 1.402 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4017 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0859 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4021 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0853 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4012 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3866 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0853 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0848 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3944 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3963 -DE/DX = 0.0 ! ! R45 R(27,28) 1.388 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3884 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3918 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3862 -DE/DX = 0.0 ! ! R51 R(30,43) 1.085 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5301 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.5943 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7513 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.3546 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5555 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.1324 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.1742 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.5053 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.4597 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.4561 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.0826 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.476 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8208 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.703 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2171 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.5942 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4773 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6127 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9706 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8586 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.0925 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5178 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0635 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.712 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.8045 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6023 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9364 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.722 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.3012 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7504 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5291 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.5537 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8006 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7876 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4137 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8614 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3931 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5276 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.508 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.0168 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4751 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4056 -DE/DX = 0.0 ! ! A43 A(1,17,36) 121.0082 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5622 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0452 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3577 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5925 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.3203 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.702 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9777 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7706 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.0368 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1787 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8063 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5966 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.5941 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9594 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1626 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8777 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8703 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6133 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.5162 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6929 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1157 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.1904 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.1978 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4447 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.3062 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0179 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4309 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5457 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.8527 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9903 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.1569 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.3834 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.0345 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5821 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2742 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5854 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1404 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4776 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.658 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.8613 -DE/DX = 0.0 ! ! A84 L(9,19,23,32,-1) 180.1771 -DE/DX = 0.0 ! ! A85 L(9,19,23,32,-2) 180.0368 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.045 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) -179.9495 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4811 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -177.8823 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.1413 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -53.2161 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -173.7391 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.7066 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.6412 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.8686 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.301 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.077 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 6.0925 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.9422 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.4386 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.8522 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 81.647 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -40.9723 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -158.5586 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.3471 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2085 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1487 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6963 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5997 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.5779 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4092 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.4948 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8023 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9352 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 50.4949 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.3321 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -66.5459 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 172.525 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -65.6378 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 55.4842 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -67.2022 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.6349 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.7569 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.4722 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.9613 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.7057 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.9453 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.6211 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.7119 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.913 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.6534 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.3204 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.8127 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.8638 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.1432 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1802 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -123.2819 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.3946 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.1864 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4643 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2744 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.2305 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0474 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3087 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6871 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.035 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2263 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.024 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.871 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.8329 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2721 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.8475 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.0475 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8183 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9822 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.3877 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.8118 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.2229 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.7459 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.6159 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.4153 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2569 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -2.1119 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.774 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 177.8572 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4508 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1791 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5796 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.7905 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4006 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7572 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.2422 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.1144 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9771 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1748 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.6141 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.1882 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8318 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.0478 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3663 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7541 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0156 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6415 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8629 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2371 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.5008 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.6521 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0428 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.1102 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -2.0042 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.3352 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4008 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0614 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9903 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1282 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.847 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.0151 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9682 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0846 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.1063 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.7773 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0018 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9971 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8799 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.1154 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4333 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0825 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5621 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959866 6.679551 2 9 0 -2.064869 10.775463 2.823051 3 9 0 2.419952 9.554919 0.018262 4 8 0 1.044854 8.400302 4.454236 5 7 0 1.092561 11.115114 5.123305 6 7 0 2.056458 10.808947 6.015566 7 7 0 2.800396 12.353830 4.535350 8 7 0 -0.522652 7.364124 6.467371 9 7 0 3.819498 4.317034 11.938809 10 6 0 3.054239 11.580016 5.621922 11 6 0 1.557302 12.026497 4.245358 12 6 0 -0.153847 10.397631 5.125033 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388808 8.304639 4.352357 15 6 0 -1.360945 7.081316 3.429144 16 6 0 -1.512523 7.859440 5.780979 17 6 0 -2.201509 7.289062 8.044137 18 6 0 -0.883914 7.042022 7.755054 19 6 0 3.024892 4.784672 11.230610 20 6 0 0.118505 6.472686 8.662163 21 6 0 -0.083094 6.450248 10.049401 22 6 0 0.864721 5.895769 10.894656 23 6 0 2.044317 5.357270 10.361275 24 6 0 2.261037 5.385458 8.977206 25 6 0 1.304643 5.938972 8.139586 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175279 9.360378 2.002063 28 6 0 1.310887 9.852731 0.711457 29 6 0 0.338010 10.644861 0.116706 30 6 0 -0.807302 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000602 11.588780 6.144559 33 1 0 0.960607 12.413024 3.431088 34 1 0 0.909677 8.007573 5.336198 35 1 0 -2.252717 8.928879 4.106257 36 1 0 -2.738885 7.090518 8.960614 37 1 0 -0.979775 6.890245 10.475558 38 1 0 0.707537 5.883425 11.968450 39 1 0 3.177440 4.971018 8.569304 40 1 0 1.464464 5.958275 7.066825 41 1 0 1.957818 8.757774 2.446327 42 1 0 0.481257 11.014235 -0.893020 43 1 0 -1.600144 11.560976 0.433739 44 1 0 -0.963098 11.069057 4.832435 45 1 0 -0.321219 10.070219 6.152901 46 1 0 -0.468328 6.485589 3.631272 47 1 0 -2.245123 6.457314 3.585026 48 1 0 -1.336913 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395428 3.921210 5.500694 2.796451 0.000000 6 N 5.840055 5.213311 6.137782 3.043463 1.348691 7 N 7.584626 5.393886 5.327543 4.326533 2.190161 8 N 2.554907 5.224628 7.419535 2.753807 4.299460 9 N 9.349281 12.626722 13.095556 8.966078 10.005058 10 C 7.131222 5.889503 5.992023 3.938490 2.076760 11 C 6.573740 4.087562 4.972042 3.668177 1.348107 12 C 4.055706 3.015606 5.780459 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743946 3.809144 5.661096 2.928891 5.016114 16 C 1.739059 4.190181 7.179687 2.931374 4.221186 17 C 1.716554 6.279602 9.534499 4.965996 5.832738 18 C 2.543372 6.297452 8.779985 4.057151 5.236664 19 C 8.189621 11.510096 12.199916 7.931745 9.005975 20 C 3.981884 7.574711 9.461175 4.720220 5.918146 21 C 4.704449 8.651882 10.794812 6.031654 6.885461 22 C 6.078540 9.876473 11.580331 6.912608 7.784727 23 C 6.764179 10.152194 11.168674 6.719530 7.841871 24 C 6.290060 9.254147 9.882932 5.570067 7.003346 25 C 4.972819 7.937934 8.959625 4.439306 5.994613 26 C 5.247966 2.379054 3.625400 2.349963 2.985553 27 C 6.423165 3.629744 2.350005 2.636647 3.581632 28 C 7.600531 4.087296 1.341356 4.023520 4.594092 29 C 7.836420 3.621489 2.352051 4.934758 5.084930 30 C 6.908815 2.348020 3.611057 4.787692 4.681837 31 C 5.576035 1.357955 4.070969 3.677107 3.674018 32 H 7.901673 6.963033 6.645792 4.664765 3.118337 33 H 6.786320 3.493539 4.684638 4.141964 2.136721 34 H 4.132463 4.777557 5.740701 0.974868 3.120190 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454828 7.190466 10.613789 6.028238 6.752947 37 H 4.430261 8.650619 11.314312 6.529603 7.126760 38 H 6.783471 10.735763 12.618210 7.931701 8.624085 39 H 7.116258 9.705298 9.731714 5.765562 7.346534 40 H 4.906162 7.326057 7.970637 3.600722 5.523457 41 H 6.566394 4.516082 2.597018 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048143 43 H 7.343862 2.557696 4.511990 5.757627 5.426000 44 H 4.149694 2.310351 6.075680 3.361124 2.076646 45 H 3.449116 3.824341 6.738942 2.745950 2.037314 46 H 4.226703 4.648137 5.551287 2.575483 5.108330 47 H 3.521457 4.388565 6.639268 3.918504 5.933089 48 H 4.641974 3.486613 4.936553 3.313432 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326978 6.298612 0.000000 9 N 8.963149 10.974509 7.620738 0.000000 10 C 1.321011 1.357889 5.593092 9.656064 0.000000 11 C 2.205725 1.317773 5.567879 11.123962 2.082089 12 C 2.418198 3.591934 3.337672 9.959351 3.454960 13 C 3.272085 4.321680 2.944297 9.953051 4.222928 14 C 4.572492 5.829139 2.471453 10.029042 5.663970 15 C 5.680093 6.807338 3.164418 10.338889 6.673861 16 C 4.635973 6.352354 1.302427 8.882452 5.892648 17 C 5.885149 7.936152 2.304427 7.762341 7.204325 18 C 5.085404 7.221907 1.375641 6.859405 6.375946 19 C 8.026608 10.107871 6.475113 1.162596 8.811069 20 C 5.437214 7.668832 2.454150 5.392642 6.629209 21 C 6.312509 8.577386 3.722811 4.832254 7.467258 22 C 7.026028 9.267910 4.866387 3.509041 8.056449 23 C 6.971808 9.135913 5.077330 2.592676 7.886949 24 C 6.182831 8.281256 4.238315 3.513036 7.089404 25 C 5.365942 7.508541 2.857685 4.836246 6.420365 26 C 4.015846 4.260444 4.406302 11.285829 4.595149 27 C 4.356952 4.244914 5.177546 11.452778 4.643346 28 C 5.440938 4.805860 6.533420 12.766773 5.489578 29 C 6.146262 5.339319 7.199648 13.853673 6.209655 30 C 5.909995 5.347462 6.670613 13.724923 6.173083 31 C 4.915333 4.834078 5.335647 12.505322 5.420484 32 H 2.098683 2.148337 6.197721 9.299699 1.081124 33 H 3.233185 2.146561 6.075398 12.087168 3.142762 34 H 3.102313 4.806883 1.935238 8.104418 4.176498 35 H 5.074358 6.119506 3.319103 10.931138 6.122871 36 H 6.745023 8.830008 3.347059 7.718436 8.053740 37 H 6.668317 8.912155 4.061906 5.638753 7.862887 38 H 7.843289 10.074581 5.828182 3.484072 8.845144 39 H 6.469899 8.421452 4.882188 3.491918 7.237478 40 H 4.998462 7.006868 2.506868 5.654739 6.018231 41 H 4.117828 4.243298 4.925829 10.643930 4.387664 42 H 7.088862 6.053109 8.276866 14.854366 7.027434 43 H 6.715138 6.067667 7.428275 14.636046 6.969999 44 H 3.253487 3.987829 4.073516 10.907042 4.125938 45 H 2.493578 4.192354 2.731742 9.149940 3.735658 46 H 5.545342 6.777769 2.969551 9.597043 6.505716 47 H 6.583907 7.818521 3.478093 10.542586 7.646846 48 H 6.031348 6.808137 4.165808 11.286734 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550968 1.532847 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481851 17 C 7.141615 4.730464 4.785796 3.914220 4.695516 18 C 6.566772 4.325520 4.233941 3.664351 4.352310 19 C 10.168166 8.881879 8.869407 8.898387 9.239752 20 C 7.240381 5.290620 5.234933 4.919600 5.472082 21 C 8.214156 6.311596 6.468816 6.131881 6.771924 22 C 9.070758 7.388694 7.531649 7.326849 7.879910 23 C 9.062020 7.593115 7.570554 7.521996 7.913443 24 C 8.184683 6.767037 6.547793 6.575121 6.839275 25 C 7.230961 5.576232 5.297609 5.214802 5.531597 26 C 3.193877 2.500455 1.520115 2.535434 3.005740 27 C 3.505211 3.549001 2.527359 3.634971 3.696365 28 C 4.156253 4.682095 3.803579 4.789686 4.712244 29 C 4.521212 5.038490 4.344063 5.138023 5.153401 30 C 4.278125 4.361751 3.843316 4.427356 4.680956 31 C 3.628869 3.091629 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149237 6.560740 7.512449 33 H 1.080965 2.858892 3.495455 4.821547 5.815214 34 H 4.214392 2.624510 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065652 5.686044 5.845256 4.953062 5.700523 37 H 8.463641 6.450739 6.754075 6.297730 7.059302 38 H 9.904826 8.243325 8.491577 8.262071 8.867543 39 H 8.432149 7.239379 6.898442 7.053106 7.174367 40 H 6.692729 5.108559 4.589654 4.584204 4.740979 41 H 3.752530 3.784670 2.716769 3.877910 3.845858 42 H 5.346539 6.082805 5.428270 6.192983 6.127206 43 H 4.971379 5.045134 4.692805 5.099408 5.394165 44 H 2.759305 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091662 2.183789 2.738425 4.175335 46 H 5.931436 4.199320 2.760639 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175933 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589506 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724700 10.231711 6.719552 27 C 4.874146 7.224937 6.535439 10.465383 7.335698 28 C 6.135544 8.525111 7.894903 11.801509 8.721250 29 C 6.577768 8.975228 8.533341 12.848347 9.512101 30 C 5.862269 8.192171 7.935026 12.667365 9.052102 31 C 4.509424 6.819350 6.573065 11.425796 7.716599 32 H 6.665936 7.782169 6.864779 8.550778 6.898074 33 H 5.689770 7.585129 7.137689 11.103404 7.959956 34 H 2.467149 4.186725 3.162297 7.043104 3.747515 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938616 37 H 4.823093 2.750181 2.726420 4.587036 2.160781 38 H 6.864262 5.083168 4.650566 2.668670 3.409652 39 H 6.173613 5.880666 4.631054 2.672180 3.408917 40 H 3.759026 4.020633 2.676386 4.598846 2.149727 41 H 4.895934 7.126892 6.261137 9.699888 6.873232 42 H 7.646578 10.047235 9.614123 13.865784 10.585782 43 H 6.504000 8.748088 8.633399 13.560298 9.826057 44 H 3.391643 5.112441 4.976443 9.814999 6.079745 45 H 2.538715 3.853193 3.471815 8.057084 4.408174 46 H 2.756637 4.808624 4.181854 8.534966 5.065017 47 H 2.706450 4.536230 4.425371 9.435346 5.600383 48 H 3.435117 5.728706 5.403585 10.204561 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977725 9.013780 8.973986 7.876654 6.673363 27 C 8.649394 9.548727 9.308949 8.101326 7.027940 28 C 10.035800 10.934082 10.670805 9.443618 8.396109 29 C 10.790299 11.789636 11.654239 10.481785 9.351276 30 C 10.267179 11.368819 11.396601 10.316571 9.094494 31 C 8.909076 10.036490 10.125023 9.094803 7.838772 32 H 7.637334 8.050313 7.774281 7.037839 6.570285 33 H 8.969174 9.909019 9.949150 9.046393 8.012594 34 H 5.062128 5.946275 5.793351 4.686001 3.506293 35 H 6.794987 8.062291 8.387261 7.527015 6.153218 36 H 2.940856 4.260742 5.276838 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203459 8.986668 8.614947 7.356415 6.386351 42 H 11.869501 12.856712 12.692658 11.500962 10.393470 43 H 10.994632 12.149111 12.260670 11.226601 9.971198 44 H 7.023143 8.176451 8.499242 7.738053 6.511349 45 H 5.323871 6.427809 6.746707 6.049110 4.863902 46 H 6.429777 7.408215 7.271824 6.102355 4.875152 47 H 6.816346 7.963489 8.094872 7.108443 5.797718 48 H 7.826363 8.919512 8.902287 7.776708 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571803 5.487121 6.306111 7.116219 7.182354 33 H 2.989777 3.377401 3.751559 3.807775 3.456929 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757399 4.045366 5.007739 5.056974 4.096257 36 H 7.272937 8.300263 9.595783 10.015755 9.188117 37 H 8.272614 9.085479 10.457586 11.096824 10.448995 38 H 9.988001 10.565835 11.951540 12.777780 12.312757 39 H 8.109177 8.148853 9.437209 10.568883 10.545644 40 H 5.865044 6.108171 7.455272 8.457964 8.289944 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861370 4.910287 3.989768 45 H 3.451607 4.469098 5.685102 6.099217 5.399132 46 H 3.329084 3.690553 4.798809 5.504716 5.269193 47 H 4.014897 4.757384 5.694862 6.019748 5.451106 48 H 2.667905 3.212603 3.980625 4.301511 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463283 0.000000 33 H 3.023084 4.157388 0.000000 34 H 4.431250 4.799198 4.800004 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817531 8.578182 8.520033 5.223924 5.213512 37 H 9.068579 8.101723 9.159188 5.588512 6.807672 38 H 10.966560 8.792784 10.751105 6.967039 8.935993 39 H 9.400903 7.095897 9.311234 4.981605 8.066602 40 H 7.091136 6.243810 7.425379 2.739066 5.604185 41 H 3.370405 5.085714 3.914721 3.164294 4.529156 42 H 3.392303 7.889450 4.569934 6.930132 6.067627 43 H 2.136291 7.998912 4.033302 6.554386 4.565213 44 H 2.766997 5.160435 2.733251 3.624051 2.602079 45 H 4.082609 4.580855 3.813146 2.537049 3.036790 46 H 4.264394 7.233982 6.100525 2.668727 3.062568 47 H 4.444753 8.478929 6.765418 3.927171 2.525940 48 H 3.092321 7.761384 5.618397 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296691 4.959805 4.299663 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751323 10.024765 7.301908 5.424906 42 H 11.084176 12.181398 13.848965 11.546665 9.480958 43 H 9.694808 11.092281 13.061758 11.508270 9.207601 44 H 6.002004 7.021935 8.978002 8.264038 6.083227 45 H 4.754679 5.406597 7.239351 6.639388 4.575151 46 H 5.824367 6.875287 8.441196 6.322161 3.977030 47 H 5.435227 7.019114 8.906703 7.513741 5.112045 48 H 6.733172 8.117072 9.917766 8.033319 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905083 4.471726 0.000000 45 H 4.544800 7.154030 6.047050 1.775758 0.000000 46 H 3.528895 6.471442 6.104488 4.764007 4.385182 47 H 4.924780 6.946335 6.032741 4.946492 4.832025 48 H 3.566281 5.209164 4.607173 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03160 -24.78097 -24.76097 -19.19603 -14.45562 Alpha occ. eigenvalues -- -14.40608 -14.38419 -14.37195 -14.35152 -10.31538 Alpha occ. eigenvalues -- -10.31253 -10.30892 -10.30466 -10.28330 -10.27403 Alpha occ. eigenvalues -- -10.27063 -10.26876 -10.26617 -10.25977 -10.25689 Alpha occ. eigenvalues -- -10.25405 -10.25084 -10.25074 -10.24898 -10.24673 Alpha occ. eigenvalues -- -10.24507 -10.24464 -10.24196 -10.24091 -10.23372 Alpha occ. eigenvalues -- -10.21889 -8.04822 -5.99468 -5.99101 -5.98825 Alpha occ. eigenvalues -- -1.26451 -1.24948 -1.09923 -1.06442 -1.02138 Alpha occ. eigenvalues -- -0.92842 -0.92117 -0.90564 -0.90464 -0.86406 Alpha occ. eigenvalues -- -0.85164 -0.84889 -0.82637 -0.80339 -0.79374 Alpha occ. eigenvalues -- -0.78096 -0.76260 -0.75790 -0.69613 -0.68614 Alpha occ. eigenvalues -- -0.67266 -0.65550 -0.65210 -0.63428 -0.62673 Alpha occ. eigenvalues -- -0.61898 -0.60544 -0.58558 -0.58267 -0.56598 Alpha occ. eigenvalues -- -0.55565 -0.55332 -0.54523 -0.53292 -0.52031 Alpha occ. eigenvalues -- -0.50872 -0.50199 -0.49882 -0.49105 -0.48168 Alpha occ. eigenvalues -- -0.48039 -0.47788 -0.46740 -0.46064 -0.45943 Alpha occ. eigenvalues -- -0.45702 -0.45429 -0.44754 -0.44358 -0.44033 Alpha occ. eigenvalues -- -0.42966 -0.42349 -0.42053 -0.41268 -0.40239 Alpha occ. eigenvalues -- -0.39995 -0.39731 -0.39542 -0.38780 -0.38324 Alpha occ. eigenvalues -- -0.37382 -0.36820 -0.36506 -0.36240 -0.35893 Alpha occ. eigenvalues -- -0.34109 -0.33113 -0.32564 -0.31550 -0.30485 Alpha occ. eigenvalues -- -0.29878 -0.29389 -0.29016 -0.28005 -0.27608 Alpha occ. eigenvalues -- -0.26260 -0.25787 -0.25147 Alpha virt. eigenvalues -- -0.07411 -0.04661 -0.02954 -0.02593 -0.00937 Alpha virt. eigenvalues -- -0.00540 0.01753 0.02528 0.03810 0.06643 Alpha virt. eigenvalues -- 0.06794 0.07717 0.09174 0.09806 0.10056 Alpha virt. eigenvalues -- 0.10779 0.11818 0.12526 0.13131 0.13415 Alpha virt. eigenvalues -- 0.14336 0.14392 0.15159 0.15410 0.16085 Alpha virt. eigenvalues -- 0.16296 0.16628 0.17075 0.17204 0.17577 Alpha virt. eigenvalues -- 0.18064 0.18682 0.19031 0.19852 0.20650 Alpha virt. eigenvalues -- 0.21542 0.22289 0.22584 0.23252 0.24042 Alpha virt. eigenvalues -- 0.25140 0.25509 0.25928 0.26445 0.27753 Alpha virt. eigenvalues -- 0.28045 0.29075 0.29697 0.30831 0.31894 Alpha virt. eigenvalues -- 0.32265 0.33041 0.33464 0.34384 0.35823 Alpha virt. eigenvalues -- 0.36016 0.37704 0.38201 0.39554 0.40494 Alpha virt. eigenvalues -- 0.42462 0.43455 0.44006 0.46787 0.47084 Alpha virt. eigenvalues -- 0.48375 0.49055 0.49641 0.50218 0.50958 Alpha virt. eigenvalues -- 0.51584 0.52437 0.52725 0.53229 0.53346 Alpha virt. eigenvalues -- 0.53657 0.54306 0.54939 0.55267 0.55766 Alpha virt. eigenvalues -- 0.56233 0.56768 0.57314 0.57364 0.57805 Alpha virt. eigenvalues -- 0.58087 0.58699 0.59131 0.59410 0.59905 Alpha virt. eigenvalues -- 0.60403 0.60744 0.60966 0.61666 0.62373 Alpha virt. eigenvalues -- 0.63418 0.63670 0.64790 0.65283 0.65661 Alpha virt. eigenvalues -- 0.65956 0.66941 0.67680 0.68498 0.68577 Alpha virt. eigenvalues -- 0.69554 0.70657 0.71143 0.71808 0.73082 Alpha virt. eigenvalues -- 0.73187 0.73533 0.74187 0.74705 0.76084 Alpha virt. eigenvalues -- 0.76567 0.77086 0.77855 0.78330 0.78566 Alpha virt. eigenvalues -- 0.79127 0.79393 0.80264 0.80927 0.81310 Alpha virt. eigenvalues -- 0.81648 0.81831 0.82358 0.83102 0.83315 Alpha virt. eigenvalues -- 0.83987 0.84369 0.84914 0.85053 0.85703 Alpha virt. eigenvalues -- 0.86713 0.87096 0.87595 0.87983 0.88481 Alpha virt. eigenvalues -- 0.88880 0.89080 0.89830 0.90748 0.91519 Alpha virt. eigenvalues -- 0.92089 0.92162 0.93352 0.93824 0.94143 Alpha virt. eigenvalues -- 0.95428 0.95748 0.96240 0.97439 0.98103 Alpha virt. eigenvalues -- 0.99787 1.00404 1.00994 1.01433 1.01808 Alpha virt. eigenvalues -- 1.03877 1.05411 1.06719 1.08197 1.09568 Alpha virt. eigenvalues -- 1.10505 1.10623 1.11473 1.11950 1.13181 Alpha virt. eigenvalues -- 1.13250 1.15245 1.15950 1.17411 1.17589 Alpha virt. eigenvalues -- 1.18454 1.19630 1.20372 1.20672 1.21782 Alpha virt. eigenvalues -- 1.22551 1.23525 1.24567 1.26143 1.26340 Alpha virt. eigenvalues -- 1.27731 1.28726 1.30027 1.30308 1.30882 Alpha virt. eigenvalues -- 1.32580 1.33249 1.34220 1.35105 1.35955 Alpha virt. eigenvalues -- 1.36133 1.36276 1.37103 1.37270 1.37535 Alpha virt. eigenvalues -- 1.37871 1.38962 1.40085 1.40738 1.42752 Alpha virt. eigenvalues -- 1.43082 1.43476 1.44259 1.45635 1.46521 Alpha virt. eigenvalues -- 1.46884 1.48318 1.49152 1.50457 1.50716 Alpha virt. eigenvalues -- 1.51240 1.52134 1.52794 1.54029 1.54978 Alpha virt. eigenvalues -- 1.55926 1.56355 1.59710 1.59987 1.62487 Alpha virt. eigenvalues -- 1.62975 1.65454 1.67062 1.67942 1.69055 Alpha virt. eigenvalues -- 1.69913 1.73250 1.74851 1.74998 1.75356 Alpha virt. eigenvalues -- 1.76261 1.76972 1.77545 1.78767 1.79607 Alpha virt. eigenvalues -- 1.79671 1.80106 1.81430 1.82005 1.82624 Alpha virt. eigenvalues -- 1.83041 1.84222 1.84791 1.85658 1.86422 Alpha virt. eigenvalues -- 1.86602 1.87993 1.88813 1.89626 1.90227 Alpha virt. eigenvalues -- 1.91064 1.91609 1.92651 1.93270 1.93309 Alpha virt. eigenvalues -- 1.93817 1.93928 1.95044 1.95839 1.96020 Alpha virt. eigenvalues -- 1.96455 1.96834 1.97576 1.97778 1.98680 Alpha virt. eigenvalues -- 2.00105 2.01050 2.02047 2.03062 2.04472 Alpha virt. eigenvalues -- 2.04859 2.05789 2.06233 2.07058 2.07677 Alpha virt. eigenvalues -- 2.08929 2.09495 2.09946 2.10533 2.10872 Alpha virt. eigenvalues -- 2.11591 2.12938 2.14348 2.14974 2.16355 Alpha virt. eigenvalues -- 2.16823 2.18282 2.20149 2.22105 2.22356 Alpha virt. eigenvalues -- 2.22587 2.23568 2.25074 2.25859 2.26549 Alpha virt. eigenvalues -- 2.26999 2.28091 2.28270 2.29059 2.30263 Alpha virt. eigenvalues -- 2.30956 2.31637 2.32291 2.32627 2.32855 Alpha virt. eigenvalues -- 2.34972 2.35364 2.35805 2.36521 2.36725 Alpha virt. eigenvalues -- 2.38498 2.38860 2.39612 2.40743 2.40932 Alpha virt. eigenvalues -- 2.41014 2.42849 2.44018 2.44319 2.44917 Alpha virt. eigenvalues -- 2.47055 2.47942 2.48615 2.49304 2.49729 Alpha virt. eigenvalues -- 2.50677 2.51481 2.52324 2.52772 2.53535 Alpha virt. eigenvalues -- 2.55719 2.56194 2.56998 2.57513 2.57909 Alpha virt. eigenvalues -- 2.58883 2.59522 2.62371 2.62924 2.63719 Alpha virt. eigenvalues -- 2.63882 2.64170 2.65001 2.65092 2.65506 Alpha virt. eigenvalues -- 2.66763 2.68580 2.68948 2.69566 2.70489 Alpha virt. eigenvalues -- 2.71890 2.72847 2.74476 2.75456 2.75615 Alpha virt. eigenvalues -- 2.77491 2.77774 2.79950 2.81325 2.82760 Alpha virt. eigenvalues -- 2.83778 2.83864 2.84800 2.86311 2.87554 Alpha virt. eigenvalues -- 2.89376 2.90949 2.91450 2.93095 2.95092 Alpha virt. eigenvalues -- 2.96346 2.97147 3.02258 3.03631 3.04569 Alpha virt. eigenvalues -- 3.05670 3.07157 3.08722 3.09424 3.13004 Alpha virt. eigenvalues -- 3.14341 3.17267 3.18692 3.19016 3.21784 Alpha virt. eigenvalues -- 3.22811 3.24566 3.26954 3.28915 3.33382 Alpha virt. eigenvalues -- 3.35573 3.36419 3.38132 3.39370 3.44974 Alpha virt. eigenvalues -- 3.46655 3.48086 3.49307 3.50328 3.51159 Alpha virt. eigenvalues -- 3.52250 3.58337 3.59396 3.78589 3.80033 Alpha virt. eigenvalues -- 3.83501 3.95214 4.05364 4.06751 4.07418 Alpha virt. eigenvalues -- 4.10512 4.11956 4.13174 4.15492 4.16149 Alpha virt. eigenvalues -- 4.19333 4.23277 4.26423 4.28338 4.31403 Alpha virt. eigenvalues -- 4.35468 4.39125 4.40766 4.42579 4.44382 Alpha virt. eigenvalues -- 4.46550 4.48925 4.53672 4.64161 4.65411 Alpha virt. eigenvalues -- 4.69053 4.75729 4.87592 4.91213 5.32438 Alpha virt. eigenvalues -- 5.75676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.312861 -0.000070 0.000000 -0.000464 -0.000012 -0.000004 2 F -0.000070 9.103541 0.000000 0.000018 -0.000023 -0.000001 3 F 0.000000 0.000000 9.076582 0.000000 -0.000000 -0.000000 4 O -0.000464 0.000018 0.000000 8.217225 -0.004033 0.002770 5 N -0.000012 -0.000023 -0.000000 -0.004033 6.757648 0.280793 6 N -0.000004 -0.000001 -0.000000 0.002770 0.280793 6.788369 7 N -0.000000 -0.000000 0.000000 -0.000097 -0.076779 -0.063039 8 N -0.081761 -0.000000 0.000000 -0.017546 -0.000028 -0.000041 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000480 -0.115639 0.461210 11 C 0.000000 0.000030 -0.000002 0.001106 0.357180 -0.107196 12 C 0.001599 -0.006812 0.000000 -0.059351 0.252922 -0.056697 13 C 0.001092 0.001769 -0.000033 0.236747 -0.057437 -0.003020 14 C -0.059046 -0.007849 0.000000 -0.047034 0.004272 -0.000012 15 C 0.001065 -0.000110 -0.000000 -0.006407 -0.000102 0.000000 16 C 0.306657 0.000285 -0.000000 -0.011383 0.000061 -0.000059 17 C 0.310459 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084583 0.000000 0.000000 0.000558 -0.000001 0.000000 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003261 0.000000 -0.000000 0.000104 0.000000 -0.000007 21 C 0.000256 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -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 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000048 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000243 -0.060822 0.003587 -0.051290 -0.004314 0.000056 27 C 0.000004 0.002882 -0.037860 -0.008789 0.000855 0.000047 28 C 0.000000 -0.000062 0.290545 0.000746 -0.000016 0.000002 29 C 0.000000 0.002922 -0.043175 -0.000009 0.000019 0.000000 30 C -0.000001 -0.042822 0.003320 -0.000062 -0.000003 0.000001 31 C -0.000026 0.277755 0.000117 0.003113 -0.001257 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005726 -0.051516 33 H -0.000000 -0.000148 -0.000001 0.000040 -0.048118 0.003021 34 H 0.000989 0.000002 0.000000 0.285592 -0.000767 0.003369 35 H -0.001648 0.016825 -0.000000 0.003473 0.000000 -0.000002 36 H -0.030214 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000064 -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 0.000037 -0.000000 0.000000 0.000191 0.000000 -0.000006 41 H 0.000000 -0.000014 -0.000806 0.015034 -0.000087 0.000018 42 H -0.000000 -0.000019 -0.000880 0.000000 0.000000 0.000000 43 H 0.000000 0.000074 -0.000018 0.000000 0.000000 0.000000 44 H 0.000147 0.014596 -0.000000 0.003348 -0.033651 0.003073 45 H -0.000969 0.000125 -0.000000 -0.002200 -0.032284 0.006210 46 H 0.000125 -0.000005 0.000000 0.012643 -0.000002 -0.000001 47 H 0.002501 -0.000003 0.000000 0.000188 0.000001 0.000000 48 H -0.000252 0.000060 -0.000000 0.000049 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081761 -0.000000 -0.000000 0.000000 0.001599 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006812 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000097 -0.017546 -0.000000 0.000480 0.001106 -0.059351 5 N -0.076779 -0.000028 -0.000000 -0.115639 0.357180 0.252922 6 N -0.063039 -0.000041 -0.000000 0.461210 -0.107196 -0.056697 7 N 6.722366 0.000000 0.000000 0.450862 0.511545 0.006165 8 N 0.000000 6.962675 -0.000000 0.000001 -0.000004 -0.005912 9 N 0.000000 -0.000000 6.708863 -0.000000 -0.000000 0.000000 10 C 0.450862 0.000001 -0.000000 4.713650 -0.125140 0.009663 11 C 0.511545 -0.000004 -0.000000 -0.125140 4.729493 -0.039394 12 C 0.006165 -0.005912 0.000000 0.009663 -0.039394 5.088353 13 C 0.000003 -0.002643 0.000000 0.000341 -0.004711 0.331480 14 C -0.000001 -0.061742 0.000000 0.000005 0.000161 -0.072692 15 C 0.000000 -0.005213 -0.000000 -0.000000 -0.000001 0.005306 16 C -0.000000 0.403370 0.000000 0.000002 -0.000012 -0.007524 17 C 0.000000 -0.103045 -0.000000 0.000000 0.000000 -0.000107 18 C 0.000000 0.425168 -0.000000 -0.000000 -0.000000 0.000022 19 C -0.000000 -0.000000 0.865986 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.064032 0.000012 -0.000000 -0.000000 0.000030 21 C -0.000000 0.004681 -0.000080 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000123 -0.000134 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000010 -0.094447 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000614 -0.000081 -0.000000 0.000000 -0.000000 25 C 0.000000 -0.007301 -0.000081 0.000000 0.000000 -0.000005 26 C -0.000265 0.000042 -0.000000 -0.000079 0.003201 -0.070579 27 C -0.000365 -0.000001 -0.000000 0.000100 0.002512 -0.000388 28 C -0.000054 0.000000 0.000000 0.000004 0.000067 0.000007 29 C -0.000003 -0.000000 0.000000 -0.000000 -0.000141 -0.000003 30 C 0.000007 0.000000 0.000000 -0.000001 -0.000574 -0.000047 31 C 0.000061 0.000005 0.000000 0.000002 -0.000685 -0.000452 32 H -0.043678 0.000000 0.000000 0.404438 0.006599 -0.000144 33 H -0.029784 -0.000000 -0.000000 0.006304 0.388751 0.002982 34 H 0.000007 0.049092 0.000000 0.000027 0.000075 -0.003233 35 H 0.000000 0.004180 -0.000000 -0.000000 -0.000003 -0.000986 36 H 0.000000 0.004265 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000018 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000571 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000001 0.000533 0.000000 0.000000 -0.000000 40 H -0.000000 0.009788 -0.000000 -0.000000 -0.000000 0.000007 41 H 0.000021 0.000003 -0.000000 0.000068 -0.000078 0.000425 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000006 44 H 0.000077 0.000203 0.000000 -0.000217 -0.000373 0.364784 45 H -0.000186 0.001681 -0.000000 -0.000154 0.004268 0.376374 46 H 0.000000 0.004580 -0.000000 -0.000000 -0.000000 0.000476 47 H 0.000000 -0.000266 0.000000 -0.000000 0.000000 -0.000072 48 H -0.000000 0.000112 -0.000000 -0.000000 0.000001 0.000076 13 14 15 16 17 18 1 S 0.001092 -0.059046 0.001065 0.306657 0.310459 -0.084583 2 F 0.001769 -0.007849 -0.000110 0.000285 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.236747 -0.047034 -0.006407 -0.011383 -0.000047 0.000558 5 N -0.057437 0.004272 -0.000102 0.000061 0.000001 -0.000001 6 N -0.003020 -0.000012 0.000000 -0.000059 0.000002 0.000000 7 N 0.000003 -0.000001 0.000000 -0.000000 0.000000 0.000000 8 N -0.002643 -0.061742 -0.005213 0.403370 -0.103045 0.425168 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000341 0.000005 -0.000000 0.000002 0.000000 -0.000000 11 C -0.004711 0.000161 -0.000001 -0.000012 0.000000 -0.000000 12 C 0.331480 -0.072692 0.005306 -0.007524 -0.000107 0.000022 13 C 4.945399 0.321390 -0.044634 -0.032295 -0.000040 0.000361 14 C 0.321390 5.220476 0.348092 0.316017 0.002733 0.005038 15 C -0.044634 0.348092 5.025603 -0.059174 -0.000024 0.000033 16 C -0.032295 0.316017 -0.059174 5.175245 -0.064466 -0.062814 17 C -0.000040 0.002733 -0.000024 -0.064466 5.455258 0.509026 18 C 0.000361 0.005038 0.000033 -0.062814 0.509026 4.677280 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 20 C -0.000030 -0.000089 0.000008 0.013421 -0.074167 0.354870 21 C -0.000000 0.000003 -0.000000 -0.000088 -0.018048 -0.045875 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000182 0.006417 23 C -0.000000 0.000000 0.000000 0.000001 0.000001 0.000570 24 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000194 0.006779 25 C 0.000009 -0.000028 -0.000004 -0.000054 0.010190 -0.042876 26 C 0.291622 -0.050456 -0.010813 0.006348 0.000000 0.000008 27 C -0.037482 0.001316 0.000878 -0.000108 -0.000000 -0.000000 28 C 0.004956 -0.000028 -0.000002 0.000001 0.000000 -0.000000 29 C -0.000135 0.000019 0.000013 0.000000 -0.000000 -0.000000 30 C 0.006546 -0.000213 -0.000103 -0.000001 0.000000 0.000000 31 C -0.056406 -0.004936 -0.001994 0.000156 0.000000 0.000000 32 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000402 0.000010 0.000000 0.000001 -0.000000 -0.000000 34 H -0.028324 -0.006726 0.000375 -0.006276 0.000458 0.000463 35 H -0.028337 0.368577 -0.033493 -0.038058 0.000025 0.000033 36 H 0.000001 -0.000044 0.000001 0.002374 0.363578 -0.006453 37 H 0.000000 0.000000 -0.000000 -0.000007 0.004885 -0.010246 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000168 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000158 40 H -0.000035 0.000001 0.000001 -0.000187 0.000351 -0.011535 41 H -0.014072 0.000429 0.000043 -0.000008 0.000000 -0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000136 -0.000000 0.000001 -0.000000 0.000000 -0.000000 44 H -0.034090 0.001905 -0.000139 0.000270 0.000002 -0.000016 45 H -0.034536 -0.009790 0.000028 0.005306 -0.000126 0.000852 46 H -0.006982 -0.033860 0.387361 -0.009409 -0.000004 0.000047 47 H 0.004793 -0.031445 0.382504 -0.003778 -0.000091 -0.000027 48 H -0.008733 -0.030667 0.383236 0.005812 0.000001 0.000001 19 20 21 22 23 24 1 S -0.000000 0.003261 0.000256 0.000002 -0.000001 0.000017 2 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000104 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000007 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.064032 0.004681 -0.000123 -0.000010 0.000614 9 N 0.865986 0.000012 -0.000080 -0.000134 -0.094447 -0.000081 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000030 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000030 -0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000089 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000008 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013421 -0.000088 0.000002 0.000001 -0.000017 17 C -0.000000 -0.074167 -0.018048 0.000182 0.000001 -0.000194 18 C -0.000001 0.354870 -0.045875 0.006417 0.000570 0.006779 19 C 4.715003 0.001090 0.005338 -0.041498 0.238955 -0.041375 20 C 0.001090 4.804746 0.542887 -0.028969 -0.021838 -0.030240 21 C 0.005338 0.542887 4.950426 0.506131 -0.039406 -0.048090 22 C -0.041498 -0.028969 0.506131 4.856489 0.542234 -0.032424 23 C 0.238955 -0.021838 -0.039406 0.542234 4.883303 0.538834 24 C -0.041375 -0.030240 -0.048090 -0.032424 0.538834 4.873351 25 C 0.005036 0.506801 -0.059337 -0.046408 -0.037505 0.490763 26 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000882 -0.000008 -0.000000 -0.000000 0.000027 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.005174 0.002589 0.000033 0.000001 0.000001 37 H -0.000209 -0.037050 0.370345 -0.033156 0.003446 0.000529 38 H -0.005451 0.002747 -0.030832 0.377330 -0.037299 0.004097 39 H -0.005607 0.002730 0.000523 0.004109 -0.038166 0.378536 40 H -0.000186 -0.036242 0.004626 0.000508 0.003402 -0.034344 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000034 -0.000001 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000048 -0.000243 0.000004 0.000000 0.000000 -0.000001 2 F -0.000000 -0.060822 0.002882 -0.000062 0.002922 -0.042822 3 F -0.000000 0.003587 -0.037860 0.290545 -0.043175 0.003320 4 O -0.000143 -0.051290 -0.008789 0.000746 -0.000009 -0.000062 5 N 0.000000 -0.004314 0.000855 -0.000016 0.000019 -0.000003 6 N 0.000005 0.000056 0.000047 0.000002 0.000000 0.000001 7 N 0.000000 -0.000265 -0.000365 -0.000054 -0.000003 0.000007 8 N -0.007301 0.000042 -0.000001 0.000000 -0.000000 0.000000 9 N -0.000081 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000079 0.000100 0.000004 -0.000000 -0.000001 11 C 0.000000 0.003201 0.002512 0.000067 -0.000141 -0.000574 12 C -0.000005 -0.070579 -0.000388 0.000007 -0.000003 -0.000047 13 C 0.000009 0.291622 -0.037482 0.004956 -0.000135 0.006546 14 C -0.000028 -0.050456 0.001316 -0.000028 0.000019 -0.000213 15 C -0.000004 -0.010813 0.000878 -0.000002 0.000013 -0.000103 16 C -0.000054 0.006348 -0.000108 0.000001 0.000000 -0.000001 17 C 0.010190 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.042876 0.000008 -0.000000 -0.000000 -0.000000 0.000000 19 C 0.005036 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.506801 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.059337 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.046408 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.037505 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.490763 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 4.961733 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.255384 0.437493 -0.009300 -0.022360 -0.069693 27 C -0.000000 0.437493 5.125840 0.459594 -0.082141 -0.034266 28 C -0.000000 -0.009300 0.459594 4.502392 0.502912 -0.014974 29 C 0.000000 -0.022360 -0.082141 0.502912 5.068825 0.437705 30 C -0.000000 -0.069693 -0.034266 -0.014974 0.437705 5.036079 31 C -0.000000 0.425310 -0.032714 -0.039437 -0.031485 0.521693 32 H 0.000000 -0.000000 0.000002 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000207 -0.000985 -0.000024 0.000302 0.001683 34 H 0.000526 0.006470 0.000256 -0.000004 0.000000 0.000003 35 H 0.000000 -0.008658 -0.000218 0.000008 -0.000018 0.000273 36 H -0.000156 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.004758 -0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000537 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.030367 0.000000 -0.000000 0.000000 0.000000 -0.000000 40 H 0.375550 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.027604 0.369690 -0.034222 0.005224 -0.000167 42 H -0.000000 -0.000059 0.005566 -0.030980 0.371141 -0.032428 43 H 0.000000 0.005492 0.000203 0.002847 -0.029252 0.366084 44 H 0.000000 -0.009052 -0.000033 0.000006 -0.000010 0.000129 45 H -0.000003 0.005601 -0.000089 0.000001 -0.000000 -0.000000 46 H -0.000013 -0.001817 0.000437 0.000000 -0.000001 0.000004 47 H 0.000000 0.000034 0.000013 0.000001 -0.000000 0.000000 48 H 0.000000 0.008362 0.000211 -0.000098 -0.000023 -0.000078 31 32 33 34 35 36 1 S -0.000026 0.000000 -0.000000 0.000989 -0.001648 -0.030214 2 F 0.277755 -0.000000 -0.000148 0.000002 0.016825 0.000000 3 F 0.000117 -0.000000 -0.000001 0.000000 -0.000000 0.000000 4 O 0.003113 0.000005 0.000040 0.285592 0.003473 0.000000 5 N -0.001257 0.005726 -0.048118 -0.000767 0.000000 0.000000 6 N -0.000012 -0.051516 0.003021 0.003369 -0.000002 0.000000 7 N 0.000061 -0.043678 -0.029784 0.000007 0.000000 0.000000 8 N 0.000005 0.000000 -0.000000 0.049092 0.004180 0.004265 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000002 0.404438 0.006304 0.000027 -0.000000 0.000000 11 C -0.000685 0.006599 0.388751 0.000075 -0.000003 0.000000 12 C -0.000452 -0.000144 0.002982 -0.003233 -0.000986 -0.000000 13 C -0.056406 0.000003 -0.000402 -0.028324 -0.028337 0.000001 14 C -0.004936 -0.000000 0.000010 -0.006726 0.368577 -0.000044 15 C -0.001994 0.000000 0.000000 0.000375 -0.033493 0.000001 16 C 0.000156 -0.000000 0.000001 -0.006276 -0.038058 0.002374 17 C 0.000000 -0.000000 -0.000000 0.000458 0.000025 0.363578 18 C 0.000000 0.000000 -0.000000 0.000463 0.000033 -0.006453 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 0.000000 -0.000882 0.000003 -0.005174 21 C -0.000000 -0.000000 0.000000 -0.000008 -0.000000 0.002589 22 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000033 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 24 C -0.000000 0.000000 -0.000000 0.000027 0.000000 0.000001 25 C -0.000000 0.000000 -0.000000 0.000526 0.000000 -0.000156 26 C 0.425310 -0.000000 0.000207 0.006470 -0.008658 -0.000000 27 C -0.032714 0.000002 -0.000985 0.000256 -0.000218 0.000000 28 C -0.039437 0.000000 -0.000024 -0.000004 0.000008 -0.000000 29 C -0.031485 -0.000000 0.000302 0.000000 -0.000018 0.000000 30 C 0.521693 -0.000000 0.001683 0.000003 0.000273 -0.000000 31 C 4.638340 -0.000000 0.002092 -0.000136 0.000976 -0.000000 32 H -0.000000 0.534655 -0.000119 -0.000001 0.000000 -0.000000 33 H 0.002092 -0.000119 0.515780 -0.000004 -0.000001 -0.000000 34 H -0.000136 -0.000001 -0.000004 0.341391 -0.000026 -0.000003 35 H 0.000976 0.000000 -0.000001 -0.000026 0.562133 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.486113 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.002246 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001249 0.000000 -0.000006 41 H 0.004605 0.000000 0.000008 -0.000223 -0.000023 0.000000 42 H 0.003535 -0.000000 0.000001 -0.000000 0.000000 -0.000000 43 H -0.030493 0.000000 0.000023 -0.000000 0.000003 0.000000 44 H -0.000842 0.000006 0.000808 0.000108 0.000753 0.000000 45 H 0.000115 -0.000022 -0.000133 0.002347 0.000188 -0.000003 46 H 0.000044 -0.000000 -0.000000 -0.000136 0.004810 -0.000000 47 H 0.000072 -0.000000 0.000000 -0.000043 -0.003195 0.000000 48 H 0.001347 -0.000000 0.000000 -0.000029 -0.003266 -0.000000 37 38 39 40 41 42 1 S -0.000064 -0.000000 -0.000000 0.000037 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000014 -0.000019 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000806 -0.000880 4 O 0.000000 -0.000000 -0.000000 0.000191 0.015034 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000087 0.000000 6 N -0.000000 0.000000 0.000000 -0.000006 0.000018 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000021 0.000000 8 N 0.000018 0.000001 -0.000001 0.009788 0.000003 0.000000 9 N -0.000000 0.000571 0.000533 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000068 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000078 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000007 0.000425 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000035 -0.014072 0.000006 14 C 0.000000 0.000000 -0.000000 0.000001 0.000429 0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000043 0.000000 16 C -0.000007 -0.000000 -0.000000 -0.000187 -0.000008 0.000000 17 C 0.004885 0.000002 0.000002 0.000351 0.000000 0.000000 18 C -0.010246 -0.000168 -0.000158 -0.011535 -0.000000 -0.000000 19 C -0.000209 -0.005451 -0.005607 -0.000186 -0.000000 0.000000 20 C -0.037050 0.002747 0.002730 -0.036242 -0.000000 -0.000000 21 C 0.370345 -0.030832 0.000523 0.004626 -0.000000 -0.000000 22 C -0.033156 0.377330 0.004109 0.000508 -0.000000 -0.000000 23 C 0.003446 -0.037299 -0.038166 0.003402 -0.000000 -0.000000 24 C 0.000529 0.004097 0.378536 -0.034344 0.000000 0.000000 25 C 0.004758 0.000537 -0.030367 0.375550 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.027604 -0.000059 27 C 0.000000 -0.000000 -0.000000 0.000000 0.369690 0.005566 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034222 -0.030980 29 C -0.000000 0.000000 0.000000 -0.000000 0.005224 0.371141 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000167 -0.032428 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004605 0.003535 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000008 0.000001 34 H -0.000000 0.000000 -0.000001 0.001249 -0.000223 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.002246 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.564636 -0.004456 0.000016 -0.000145 0.000000 -0.000000 38 H -0.004456 0.534818 -0.000141 0.000015 -0.000000 0.000000 39 H 0.000016 -0.000141 0.531110 -0.004149 0.000000 0.000000 40 H -0.000145 0.000015 -0.004149 0.532127 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.494982 -0.000123 42 H -0.000000 0.000000 0.000000 0.000000 -0.000123 0.533726 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.005191 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000000 45 H -0.000000 -0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000089 0.000040 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000010 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000147 -0.000969 0.000125 0.002501 -0.000252 2 F 0.000074 0.014596 0.000125 -0.000005 -0.000003 0.000060 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003348 -0.002200 0.012643 0.000188 0.000049 5 N 0.000000 -0.033651 -0.032284 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003073 0.006210 -0.000001 0.000000 -0.000000 7 N 0.000000 0.000077 -0.000186 0.000000 0.000000 -0.000000 8 N 0.000000 0.000203 0.001681 0.004580 -0.000266 0.000112 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000217 -0.000154 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000373 0.004268 -0.000000 0.000000 0.000001 12 C 0.000006 0.364784 0.376374 0.000476 -0.000072 0.000076 13 C -0.000136 -0.034090 -0.034536 -0.006982 0.004793 -0.008733 14 C -0.000000 0.001905 -0.009790 -0.033860 -0.031445 -0.030667 15 C 0.000001 -0.000139 0.000028 0.387361 0.382504 0.383236 16 C -0.000000 0.000270 0.005306 -0.009409 -0.003778 0.005812 17 C 0.000000 0.000002 -0.000126 -0.000004 -0.000091 0.000001 18 C -0.000000 -0.000016 0.000852 0.000047 -0.000027 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000034 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 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 -0.000003 -0.000013 0.000000 0.000000 26 C 0.005492 -0.009052 0.005601 -0.001817 0.000034 0.008362 27 C 0.000203 -0.000033 -0.000089 0.000437 0.000013 0.000211 28 C 0.002847 0.000006 0.000001 0.000000 0.000001 -0.000098 29 C -0.029252 -0.000010 -0.000000 -0.000001 -0.000000 -0.000023 30 C 0.366084 0.000129 -0.000000 0.000004 0.000000 -0.000078 31 C -0.030493 -0.000842 0.000115 0.000044 0.000072 0.001347 32 H 0.000000 0.000006 -0.000022 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000808 -0.000133 -0.000000 0.000000 0.000000 34 H -0.000000 0.000108 0.002347 -0.000136 -0.000043 -0.000029 35 H 0.000003 0.000753 0.000188 0.004810 -0.003195 -0.003266 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 -0.000001 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000010 42 H -0.005191 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.535233 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.548820 -0.021983 -0.000015 -0.000001 -0.000005 45 H -0.000000 -0.021983 0.523513 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000015 -0.000008 0.530537 -0.026567 -0.024297 47 H -0.000000 -0.000001 -0.000003 -0.026567 0.563358 -0.026760 48 H -0.000001 -0.000005 -0.000002 -0.024297 -0.026760 0.544155 Mulliken charges: 1 1 S 0.318237 2 F -0.302122 3 F -0.291376 4 O -0.574577 5 N -0.284925 6 N -0.267335 7 N -0.476862 8 N -0.520810 9 N -0.481140 10 C 0.194075 11 C 0.273331 12 C -0.116277 13 C 0.247993 14 C -0.173785 15 C -0.372336 16 C 0.060392 17 C -0.396796 18 C 0.277225 19 C 0.262919 20 C 0.066048 21 C -0.146042 22 C -0.110726 23 C 0.057924 24 C -0.106780 25 C -0.131676 26 C -0.051813 27 C -0.172459 28 C 0.365112 29 C -0.180323 30 C -0.178093 31 C 0.321539 32 H 0.144047 33 H 0.157708 34 H 0.353995 35 H 0.155675 36 H 0.180855 37 H 0.134454 38 H 0.158229 39 H 0.161033 40 H 0.158895 41 H 0.186879 42 H 0.155705 43 H 0.155117 44 H 0.161418 45 H 0.175937 46 H 0.161927 47 H 0.138782 48 H 0.150800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.318237 2 F -0.302122 3 F -0.291376 4 O -0.220582 5 N -0.284925 6 N -0.267335 7 N -0.476862 8 N -0.520810 9 N -0.481140 10 C 0.338122 11 C 0.431038 12 C 0.221078 13 C 0.247993 14 C -0.018109 15 C 0.079172 16 C 0.060392 17 C -0.215941 18 C 0.277225 19 C 0.262919 20 C 0.066048 21 C -0.011587 22 C 0.047504 23 C 0.057924 24 C 0.054252 25 C 0.027219 26 C -0.051813 27 C 0.014421 28 C 0.365112 29 C -0.024618 30 C -0.022975 31 C 0.321539 Electronic spatial extent (au): = 99684.1239 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1494 Y= 0.2717 Z= -2.4592 Tot= 8.5167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.2951 YY= -194.8172 ZZ= -217.6223 XY= -67.2739 XZ= -63.5284 YZ= -7.7042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6164 YY= 8.0943 ZZ= -14.7107 XY= -67.2739 XZ= -63.5284 YZ= -7.7042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.6947 YYY= -4994.6112 ZZZ= -3649.6634 XYY= -722.5970 XXY= -1645.7544 XXZ= -1167.7184 XZZ= -743.1487 YZZ= -1538.8980 YYZ= -1193.7266 XYZ= -393.7170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4099.4841 YYYY= -90828.1370 ZZZZ= -54915.3165 XXXY= -1954.1690 XXXZ= -2510.8343 YYYX= -8737.1633 YYYZ= -26607.0407 ZZZX= -9648.0492 ZZZY= -23401.3455 XXYY= -15776.2355 XXZZ= -10303.7517 YYZZ= -21536.8184 XXYZ= -8266.8382 YYXZ= -3627.3447 ZZXY= -4014.6416 N-N= 3.136216256351D+03 E-N=-1.047258462467D+04 KE= 1.781321566001D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\14-Feb-2024\0\\# APFD/6-31G(d,p) Opt=(VTight, maxcycles=500) F req nosymm Int=UltraFine\\Isavuconazole_GALJUC_2113413\\0,1\S,-2.99805 56453,7.9598659942,6.6795510962\F,-2.0648685629,10.7754628967,2.823050 5962\F,2.4199518427,9.5549190167,0.0182624685\O,1.0448538432,8.4003020 415,4.4542356516\N,1.0925607272,11.1151144354,5.1233045075\N,2.0564583 471,10.8089466014,6.0155661458\N,2.8003956456,12.3538296196,4.53535010 99\N,-0.5226519584,7.3641240093,6.4673714584\N,3.8194977204,4.31703418 56,11.9388087847\C,3.0542387712,11.5800157588,5.6219224974\C,1.5573015 73,12.0264970519,4.2453584243\C,-0.1538469283,10.3976308713,5.12503271 25\C,-0.0953009499,9.1656876614,4.178130203\C,-1.3888081909,8.30463914 81,4.352357229\C,-1.3609447244,7.0813160447,3.4291439114\C,-1.51252284 56,7.8594400139,5.7809791903\C,-2.2015092607,7.2890619205,8.0441370133 \C,-0.8839139214,7.0420215089,7.7550542436\C,3.0248915825,4.784671561, 11.2306102692\C,0.1185045834,6.4726855181,8.6621626672\C,-0.0830937895 ,6.4502479049,10.0494013004\C,0.8647206382,5.8957686706,10.8946559913\ C,2.0443167368,5.3572704785,10.3612753249\C,2.2610368625,5.3854578547, 8.9772063366\C,1.3046430906,5.9389719103,8.1395855084\C,0.0324125215,9 .6551237149,2.7446412426\C,1.1752787637,9.3603784632,2.0020629508\C,1. 3108868131,9.852730506,0.7114568905\C,0.3380103287,10.6448610963,0.116 7059805\C,-0.8073024632,10.9465990348,0.8475913909\C,-0.9396996377,10. 4511038788,2.1354259392\H,4.0006017629,11.5887796098,6.144559211\H,0.9 606066591,12.4130238783,3.4310879257\H,0.9096768925,8.0075728803,5.336 1982408\H,-2.2527173962,8.9288791769,4.1062571407\H,-2.7388853048,7.09 0517928,8.9606135098\H,-0.9797745645,6.890245153,10.4755576285\H,0.707 5370967,5.883424532,11.9684500704\H,3.1774402657,4.9710179004,8.569304 4543\H,1.4644635656,5.9582746214,7.0668254099\H,1.9578176511,8.7577737 525,2.44632676\H,0.4812566719,11.0142347734,-0.8930203181\H,-1.6001440 11,11.5609758768,0.4337393654\H,-0.9630975819,11.0690565852,4.83243493 5\H,-0.3212191527,10.0702185285,6.1529007997\H,-0.4683279866,6.4855893 962,3.6312722802\H,-2.2451233031,6.457314203,3.5850257168\H,-1.3369127 777,7.3943318323,2.3820288337\\Version=ES64L-G16RevA.03\HF=-1794.24254 07\RMSD=6.904e-09\RMSF=5.559e-07\Dipole=-3.2062203,0.1068981,-0.967508 4\Quadrupole=4.9191385,6.0179114,-10.9370498,-50.0165302,-47.2318021,- 5.7278748\PG=C01 [X(C22H17F2N5O1S1)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 17 hours 11 minutes 44.1 seconds. Elapsed time: 0 days 4 hours 18 minutes 21.2 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 14 19:03:39 2024. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq --------------------------------------------------------------------- 1/6=500,7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-44,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=500,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-66322.chk" ---------------------------- Isavuconazole_GALJUC_2113413 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9980556453,7.9598659942,6.6795510962 F,0,-2.0648685629,10.7754628967,2.8230505962 F,0,2.4199518427,9.5549190167,0.0182624685 O,0,1.0448538432,8.4003020415,4.4542356516 N,0,1.0925607272,11.1151144354,5.1233045075 N,0,2.0564583471,10.8089466014,6.0155661458 N,0,2.8003956456,12.3538296196,4.5353501099 N,0,-0.5226519584,7.3641240093,6.4673714584 N,0,3.8194977204,4.3170341856,11.9388087847 C,0,3.0542387712,11.5800157588,5.6219224974 C,0,1.557301573,12.0264970519,4.2453584243 C,0,-0.1538469283,10.3976308713,5.1250327125 C,0,-0.0953009499,9.1656876614,4.178130203 C,0,-1.3888081909,8.3046391481,4.352357229 C,0,-1.3609447244,7.0813160447,3.4291439114 C,0,-1.5125228456,7.8594400139,5.7809791903 C,0,-2.2015092607,7.2890619205,8.0441370133 C,0,-0.8839139214,7.0420215089,7.7550542436 C,0,3.0248915825,4.784671561,11.2306102692 C,0,0.1185045834,6.4726855181,8.6621626672 C,0,-0.0830937895,6.4502479049,10.0494013004 C,0,0.8647206382,5.8957686706,10.8946559913 C,0,2.0443167368,5.3572704785,10.3612753249 C,0,2.2610368625,5.3854578547,8.9772063366 C,0,1.3046430906,5.9389719103,8.1395855084 C,0,0.0324125215,9.6551237149,2.7446412426 C,0,1.1752787637,9.3603784632,2.0020629508 C,0,1.3108868131,9.852730506,0.7114568905 C,0,0.3380103287,10.6448610963,0.1167059805 C,0,-0.8073024632,10.9465990348,0.8475913909 C,0,-0.9396996377,10.4511038788,2.1354259392 H,0,4.0006017629,11.5887796098,6.144559211 H,0,0.9606066591,12.4130238783,3.4310879257 H,0,0.9096768925,8.0075728803,5.3361982408 H,0,-2.2527173962,8.9288791769,4.1062571407 H,0,-2.7388853048,7.090517928,8.9606135098 H,0,-0.9797745645,6.890245153,10.4755576285 H,0,0.7075370967,5.883424532,11.9684500704 H,0,3.1774402657,4.9710179004,8.5693044543 H,0,1.4644635656,5.9582746214,7.0668254099 H,0,1.9578176511,8.7577737525,2.44632676 H,0,0.4812566719,11.0142347734,-0.8930203181 H,0,-1.600144011,11.5609758768,0.4337393654 H,0,-0.9630975819,11.0690565852,4.832434935 H,0,-0.3212191527,10.0702185285,6.1529007997 H,0,-0.4683279866,6.4855893962,3.6312722802 H,0,-2.2451233031,6.457314203,3.5850257168 H,0,-1.3369127777,7.3943318323,2.3820288337 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7391 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7166 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.358 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3414 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4007 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9749 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3487 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3481 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4382 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.321 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3579 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3178 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3024 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3756 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1626 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.081 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5549 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0915 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0917 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5636 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5201 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5328 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5015 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0939 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.092 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0934 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0932 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3714 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0808 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4669 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4301 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.402 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4017 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3857 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0859 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4021 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0853 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4012 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3866 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0853 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0848 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3944 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3963 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.388 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.083 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3884 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3918 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0847 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3862 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.085 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.5301 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.5943 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.7513 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.3546 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5555 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.1324 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.1742 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.5053 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.4597 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.4561 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.0826 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.476 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.8208 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.703 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 111.2171 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 109.5942 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4773 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.6127 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.9706 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.8586 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 110.0925 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.5178 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.0635 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.712 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 108.8045 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.6023 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 110.9364 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 109.722 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 108.3012 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.7504 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.5291 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.5537 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 109.8006 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.7876 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.4137 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.8614 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.3931 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.5276 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.508 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 123.0168 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.4751 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.4056 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 121.0082 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.5622 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0452 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.3577 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.5925 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.3203 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.702 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.9777 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.7706 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.0368 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 119.1787 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8063 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.5966 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.5941 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 119.9594 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1626 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.8777 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8703 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.6133 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.5162 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.6929 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.1157 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 120.1904 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.1978 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.4447 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.3062 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 120.0179 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.4309 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.5457 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.8527 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.9903 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.1569 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.3834 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.0345 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5821 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2742 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5854 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.1404 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.4776 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.658 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 122.8613 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,32,-1) 180.1771 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,32,-2) 180.0368 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.045 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) -179.9495 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.4811 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -177.8823 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 68.1413 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -53.2161 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -173.7391 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.7066 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 174.6412 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.8686 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) 179.301 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -174.077 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 6.0925 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -90.9422 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 146.4386 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 28.8522 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 81.647 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -40.9723 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -158.5586 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.3471 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.2085 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1487 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6963 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.5997 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) -179.5779 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4092 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.4948 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.8023 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9352 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 50.4949 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 172.3321 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -66.5459 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 172.525 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -65.6378 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 55.4842 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -67.2022 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 54.6349 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 175.7569 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -58.4722 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 62.9613 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -178.7057 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 179.9453 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -58.6211 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.7119 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 59.913 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -178.6534 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -60.3204 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -2.8127 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.8638 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 116.1432 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.1802 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -123.2819 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.3946 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.1864 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.4643 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.2744 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.2305 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 56.0474 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 176.3087 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.6871 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.035 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2263 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 134.024 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -45.871 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -103.8329 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.2721 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.8475 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.0475 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.8183 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9822 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.3877 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.8118 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 163.2229 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -16.7459 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -17.6159 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 162.4153 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.2569 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -2.1119 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.774 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 177.8572 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4508 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.1791 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.5796 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.7905 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.4006 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.7572 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.2422 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 1.1144 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9771 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.1748 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.6141 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.1882 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.8318 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) -0.0478 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.3663 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.7541 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0156 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6415 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8629 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2371 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -177.5008 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 1.6521 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0428 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.1102 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -2.0042 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 177.3352 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.4008 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) -0.0614 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9903 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.1282 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.847 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.0151 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9682 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0846 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) -0.1063 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.7773 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0018 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.9971 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.8799 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.1154 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.4333 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) 0.0825 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.5621 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.9129 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959866 6.679551 2 9 0 -2.064869 10.775463 2.823051 3 9 0 2.419952 9.554919 0.018262 4 8 0 1.044854 8.400302 4.454236 5 7 0 1.092561 11.115114 5.123305 6 7 0 2.056458 10.808947 6.015566 7 7 0 2.800396 12.353830 4.535350 8 7 0 -0.522652 7.364124 6.467371 9 7 0 3.819498 4.317034 11.938809 10 6 0 3.054239 11.580016 5.621922 11 6 0 1.557302 12.026497 4.245358 12 6 0 -0.153847 10.397631 5.125033 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388808 8.304639 4.352357 15 6 0 -1.360945 7.081316 3.429144 16 6 0 -1.512523 7.859440 5.780979 17 6 0 -2.201509 7.289062 8.044137 18 6 0 -0.883914 7.042022 7.755054 19 6 0 3.024892 4.784672 11.230610 20 6 0 0.118505 6.472686 8.662163 21 6 0 -0.083094 6.450248 10.049401 22 6 0 0.864721 5.895769 10.894656 23 6 0 2.044317 5.357270 10.361275 24 6 0 2.261037 5.385458 8.977206 25 6 0 1.304643 5.938972 8.139586 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175279 9.360378 2.002063 28 6 0 1.310887 9.852731 0.711457 29 6 0 0.338010 10.644861 0.116706 30 6 0 -0.807302 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000602 11.588780 6.144559 33 1 0 0.960607 12.413024 3.431088 34 1 0 0.909677 8.007573 5.336198 35 1 0 -2.252717 8.928879 4.106257 36 1 0 -2.738885 7.090518 8.960614 37 1 0 -0.979775 6.890245 10.475558 38 1 0 0.707537 5.883425 11.968450 39 1 0 3.177440 4.971018 8.569304 40 1 0 1.464464 5.958275 7.066825 41 1 0 1.957818 8.757774 2.446327 42 1 0 0.481257 11.014235 -0.893020 43 1 0 -1.600144 11.560976 0.433739 44 1 0 -0.963098 11.069057 4.832435 45 1 0 -0.321219 10.070219 6.152901 46 1 0 -0.468328 6.485589 3.631272 47 1 0 -2.245123 6.457314 3.585026 48 1 0 -1.336913 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428644 0.000000 4 O 4.635853 4.239402 4.785592 0.000000 5 N 5.395428 3.921210 5.500694 2.796451 0.000000 6 N 5.840055 5.213311 6.137782 3.043463 1.348691 7 N 7.584626 5.393886 5.327543 4.326533 2.190161 8 N 2.554907 5.224628 7.419535 2.753807 4.299460 9 N 9.349281 12.626722 13.095556 8.966078 10.005058 10 C 7.131222 5.889503 5.992023 3.938490 2.076760 11 C 6.573740 4.087562 4.972042 3.668177 1.348107 12 C 4.055706 3.015606 5.780459 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850329 2.983422 5.903747 2.437671 3.827574 15 C 3.743946 3.809144 5.661096 2.928891 5.016114 16 C 1.739059 4.190181 7.179687 2.931374 4.221186 17 C 1.716554 6.279602 9.534499 4.965996 5.832738 18 C 2.543372 6.297452 8.779985 4.057151 5.236664 19 C 8.189621 11.510096 12.199916 7.931745 9.005975 20 C 3.981884 7.574711 9.461175 4.720220 5.918146 21 C 4.704449 8.651882 10.794812 6.031654 6.885461 22 C 6.078540 9.876473 11.580331 6.912608 7.784727 23 C 6.764179 10.152194 11.168674 6.719530 7.841871 24 C 6.290060 9.254147 9.882932 5.570067 7.003346 25 C 4.972819 7.937934 8.959625 4.439306 5.994613 26 C 5.247966 2.379054 3.625400 2.349963 2.985553 27 C 6.423165 3.629744 2.350005 2.636647 3.581632 28 C 7.600531 4.087296 1.341356 4.023520 4.594092 29 C 7.836420 3.621489 2.352051 4.934758 5.084930 30 C 6.908815 2.348020 3.611057 4.787692 4.681837 31 C 5.576035 1.357955 4.070969 3.677107 3.674018 32 H 7.901673 6.963033 6.645792 4.664765 3.118337 33 H 6.786320 3.493539 4.684638 4.141964 2.136721 34 H 4.132463 4.777557 5.740701 0.974868 3.120190 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454828 7.190466 10.613789 6.028238 6.752947 37 H 4.430261 8.650619 11.314312 6.529603 7.126760 38 H 6.783471 10.735763 12.618210 7.931701 8.624085 39 H 7.116258 9.705298 9.731714 5.765562 7.346534 40 H 4.906162 7.326057 7.970637 3.600722 5.523457 41 H 6.566394 4.516082 2.597018 2.234499 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048143 43 H 7.343862 2.557696 4.511990 5.757627 5.426000 44 H 4.149694 2.310351 6.075680 3.361124 2.076646 45 H 3.449116 3.824341 6.738942 2.745950 2.037314 46 H 4.226703 4.648137 5.551287 2.575483 5.108330 47 H 3.521457 4.388565 6.639268 3.918504 5.933089 48 H 4.641974 3.486613 4.936553 3.313432 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326978 6.298612 0.000000 9 N 8.963149 10.974509 7.620738 0.000000 10 C 1.321011 1.357889 5.593092 9.656064 0.000000 11 C 2.205725 1.317773 5.567879 11.123962 2.082089 12 C 2.418198 3.591934 3.337672 9.959351 3.454960 13 C 3.272085 4.321680 2.944297 9.953051 4.222928 14 C 4.572492 5.829139 2.471453 10.029042 5.663970 15 C 5.680093 6.807338 3.164418 10.338889 6.673861 16 C 4.635973 6.352354 1.302427 8.882452 5.892648 17 C 5.885149 7.936152 2.304427 7.762341 7.204325 18 C 5.085404 7.221907 1.375641 6.859405 6.375946 19 C 8.026608 10.107871 6.475113 1.162596 8.811069 20 C 5.437214 7.668832 2.454150 5.392642 6.629209 21 C 6.312509 8.577386 3.722811 4.832254 7.467258 22 C 7.026028 9.267910 4.866387 3.509041 8.056449 23 C 6.971808 9.135913 5.077330 2.592676 7.886949 24 C 6.182831 8.281256 4.238315 3.513036 7.089404 25 C 5.365942 7.508541 2.857685 4.836246 6.420365 26 C 4.015846 4.260444 4.406302 11.285829 4.595149 27 C 4.356952 4.244914 5.177546 11.452778 4.643346 28 C 5.440938 4.805860 6.533420 12.766773 5.489578 29 C 6.146262 5.339319 7.199648 13.853673 6.209655 30 C 5.909995 5.347462 6.670613 13.724923 6.173083 31 C 4.915333 4.834078 5.335647 12.505322 5.420484 32 H 2.098683 2.148337 6.197721 9.299699 1.081124 33 H 3.233185 2.146561 6.075398 12.087168 3.142762 34 H 3.102313 4.806883 1.935238 8.104418 4.176498 35 H 5.074358 6.119506 3.319103 10.931138 6.122871 36 H 6.745023 8.830008 3.347059 7.718436 8.053740 37 H 6.668317 8.912155 4.061906 5.638753 7.862887 38 H 7.843289 10.074581 5.828182 3.484072 8.845144 39 H 6.469899 8.421452 4.882188 3.491918 7.237478 40 H 4.998462 7.006868 2.506868 5.654739 6.018231 41 H 4.117828 4.243298 4.925829 10.643930 4.387664 42 H 7.088862 6.053109 8.276866 14.854366 7.027434 43 H 6.715138 6.067667 7.428275 14.636046 6.969999 44 H 3.253487 3.987829 4.073516 10.907042 4.125938 45 H 2.493578 4.192354 2.731742 9.149940 3.735658 46 H 5.545342 6.777769 2.969551 9.597043 6.505716 47 H 6.583907 7.818521 3.478093 10.542586 7.646846 48 H 6.031348 6.808137 4.165808 11.286734 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550968 1.532847 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481851 17 C 7.141615 4.730464 4.785796 3.914220 4.695516 18 C 6.566772 4.325520 4.233941 3.664351 4.352310 19 C 10.168166 8.881879 8.869407 8.898387 9.239752 20 C 7.240381 5.290620 5.234933 4.919600 5.472082 21 C 8.214156 6.311596 6.468816 6.131881 6.771924 22 C 9.070758 7.388694 7.531649 7.326849 7.879910 23 C 9.062020 7.593115 7.570554 7.521996 7.913443 24 C 8.184683 6.767037 6.547793 6.575121 6.839275 25 C 7.230961 5.576232 5.297609 5.214802 5.531597 26 C 3.193877 2.500455 1.520115 2.535434 3.005740 27 C 3.505211 3.549001 2.527359 3.634971 3.696365 28 C 4.156253 4.682095 3.803579 4.789686 4.712244 29 C 4.521212 5.038490 4.344063 5.138023 5.153401 30 C 4.278125 4.361751 3.843316 4.427356 4.680956 31 C 3.628869 3.091629 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149237 6.560740 7.512449 33 H 1.080965 2.858892 3.495455 4.821547 5.815214 34 H 4.214392 2.624510 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171564 1.093883 2.160377 36 H 8.065652 5.686044 5.845256 4.953062 5.700523 37 H 8.463641 6.450739 6.754075 6.297730 7.059302 38 H 9.904826 8.243325 8.491577 8.262071 8.867543 39 H 8.432149 7.239379 6.898442 7.053106 7.174367 40 H 6.692729 5.108559 4.589654 4.584204 4.740979 41 H 3.752530 3.784670 2.716769 3.877910 3.845858 42 H 5.346539 6.082805 5.428270 6.192983 6.127206 43 H 4.971379 5.045134 4.692805 5.099408 5.394165 44 H 2.759305 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091662 2.183789 2.738425 4.175335 46 H 5.931436 4.199320 2.760639 2.162450 1.092021 47 H 6.775712 4.719232 3.508389 2.175933 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589506 2.535920 1.466912 4.230059 0.000000 21 C 4.716833 3.035190 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772097 2.452293 2.423571 23 C 6.315938 5.208453 4.266768 1.430084 2.799980 24 C 5.529576 4.940511 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721035 1.401735 26 C 3.851059 6.218787 5.724700 10.231711 6.719552 27 C 4.874146 7.224937 6.535439 10.465383 7.335698 28 C 6.135544 8.525111 7.894903 11.801509 8.721250 29 C 6.577768 8.975228 8.533341 12.848347 9.512101 30 C 5.862269 8.192171 7.935026 12.667365 9.052102 31 C 4.509424 6.819350 6.573065 11.425796 7.716599 32 H 6.665936 7.782169 6.864779 8.550778 6.898074 33 H 5.689770 7.585129 7.137689 11.103404 7.959956 34 H 2.467149 4.186725 3.162297 7.043104 3.747515 35 H 2.120444 4.265972 4.329847 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938616 37 H 4.823093 2.750181 2.726420 4.587036 2.160781 38 H 6.864262 5.083168 4.650566 2.668670 3.409652 39 H 6.173613 5.880666 4.631054 2.672180 3.408917 40 H 3.759026 4.020633 2.676386 4.598846 2.149727 41 H 4.895934 7.126892 6.261137 9.699888 6.873232 42 H 7.646578 10.047235 9.614123 13.865784 10.585782 43 H 6.504000 8.748088 8.633399 13.560298 9.826057 44 H 3.391643 5.112441 4.976443 9.814999 6.079745 45 H 2.538715 3.853193 3.471815 8.057084 4.408174 46 H 2.756637 4.808624 4.181854 8.534966 5.065017 47 H 2.706450 4.536230 4.425371 9.435346 5.600383 48 H 3.435117 5.728706 5.403585 10.204561 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788965 2.426258 1.401217 0.000000 25 C 2.415494 2.790307 2.412758 1.386606 0.000000 26 C 7.977725 9.013780 8.973986 7.876654 6.673363 27 C 8.649394 9.548727 9.308949 8.101326 7.027940 28 C 10.035800 10.934082 10.670805 9.443618 8.396109 29 C 10.790299 11.789636 11.654239 10.481785 9.351276 30 C 10.267179 11.368819 11.396601 10.316571 9.094494 31 C 8.909076 10.036490 10.125023 9.094803 7.838772 32 H 7.637334 8.050313 7.774281 7.037839 6.570285 33 H 8.969174 9.909019 9.949150 9.046393 8.012594 34 H 5.062128 5.946275 5.793351 4.686001 3.506293 35 H 6.794987 8.062291 8.387261 7.527015 6.153218 36 H 2.940856 4.260742 5.276838 5.282682 4.283721 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155650 3.407179 3.875542 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398652 2.147604 1.084772 41 H 8.203459 8.986668 8.614947 7.356415 6.386351 42 H 11.869501 12.856712 12.692658 11.500962 10.393470 43 H 10.994632 12.149111 12.260670 11.226601 9.971198 44 H 7.023143 8.176451 8.499242 7.738053 6.511349 45 H 5.323871 6.427809 6.746707 6.049110 4.863902 46 H 6.429777 7.408215 7.271824 6.102355 4.875152 47 H 6.816346 7.963489 8.094872 7.108443 5.797718 48 H 7.826363 8.919512 8.902287 7.776708 6.499642 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430120 1.388412 0.000000 30 C 2.443732 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729630 2.396939 1.386204 32 H 5.571803 5.487121 6.306111 7.116219 7.182354 33 H 2.989777 3.377401 3.751559 3.807775 3.456929 34 H 3.193773 3.607920 4.995379 5.875814 5.633248 35 H 2.757399 4.045366 5.007739 5.056974 4.096257 36 H 7.272937 8.300263 9.595783 10.015755 9.188117 37 H 8.272614 9.085479 10.457586 11.096824 10.448995 38 H 9.988001 10.565835 11.951540 12.777780 12.312757 39 H 8.109177 8.148853 9.437209 10.568883 10.545644 40 H 5.865044 6.108171 7.455272 8.457964 8.289944 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909121 3.405645 2.147493 1.084668 2.166723 43 H 3.411419 3.873660 3.386640 2.167076 1.085048 44 H 2.710928 3.937415 4.861370 4.910287 3.989768 45 H 3.451607 4.469098 5.685102 6.099217 5.399132 46 H 3.329084 3.690553 4.798809 5.504716 5.269193 47 H 4.014897 4.757384 5.694862 6.019748 5.451106 48 H 2.667905 3.212603 3.980625 4.301511 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463283 0.000000 33 H 3.023084 4.157388 0.000000 34 H 4.431250 4.799198 4.800004 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817531 8.578182 8.520033 5.223924 5.213512 37 H 9.068579 8.101723 9.159188 5.588512 6.807672 38 H 10.966560 8.792784 10.751105 6.967039 8.935993 39 H 9.400903 7.095897 9.311234 4.981605 8.066602 40 H 7.091136 6.243810 7.425379 2.739066 5.604185 41 H 3.370405 5.085714 3.914721 3.164294 4.529156 42 H 3.392303 7.889450 4.569934 6.930132 6.067627 43 H 2.136291 7.998912 4.033302 6.554386 4.565213 44 H 2.766997 5.160435 2.733251 3.624051 2.602079 45 H 4.082609 4.580855 3.813146 2.537049 3.036790 46 H 4.264394 7.233982 6.100525 2.668727 3.062568 47 H 4.444753 8.478929 6.765418 3.927171 2.525940 48 H 3.092321 7.761384 5.618397 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730960 2.467678 0.000000 39 H 6.296691 4.959805 4.299663 0.000000 40 H 4.747268 4.296781 4.960289 2.483225 0.000000 41 H 8.202115 8.751323 10.024765 7.301908 5.424906 42 H 11.084176 12.181398 13.848965 11.546665 9.480958 43 H 9.694808 11.092281 13.061758 11.508270 9.207601 44 H 6.002004 7.021935 8.978002 8.264038 6.083227 45 H 4.754679 5.406597 7.239351 6.639388 4.575151 46 H 5.824367 6.875287 8.441196 6.322161 3.977030 47 H 5.435227 7.019114 8.906703 7.513741 5.112045 48 H 6.733172 8.117072 9.917766 8.033319 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956565 2.528131 0.000000 44 H 4.423493 5.905083 4.471726 0.000000 45 H 4.544800 7.154030 6.047050 1.775758 0.000000 46 H 3.528895 6.471442 6.104488 4.764007 4.385182 47 H 4.924780 6.946335 6.032741 4.946492 4.832025 48 H 3.566281 5.209164 4.607173 4.432587 4.734076 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2706180580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2162563515 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66322.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(RAPFD) = -1794.24254069 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13179482D+02 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 3.85D+02 9.83D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.64D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 9.80D-01 8.44D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.82D-03 6.96D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.28D-05 2.13D-04. 135 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.80D-08 7.32D-06. 42 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.08D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.44D-14 8.97D-09. 1 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 1.51D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 901 with 147 vectors. Isotropic polarizability for W= 0.000000 278.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03160 -24.78097 -24.76097 -19.19602 -14.45562 Alpha occ. eigenvalues -- -14.40608 -14.38419 -14.37195 -14.35152 -10.31538 Alpha occ. eigenvalues -- -10.31253 -10.30892 -10.30466 -10.28330 -10.27403 Alpha occ. eigenvalues -- -10.27063 -10.26876 -10.26617 -10.25977 -10.25689 Alpha occ. eigenvalues -- -10.25405 -10.25084 -10.25074 -10.24898 -10.24673 Alpha occ. eigenvalues -- -10.24507 -10.24464 -10.24196 -10.24091 -10.23372 Alpha occ. eigenvalues -- -10.21889 -8.04822 -5.99468 -5.99101 -5.98825 Alpha occ. eigenvalues -- -1.26451 -1.24948 -1.09923 -1.06441 -1.02138 Alpha occ. eigenvalues -- -0.92842 -0.92117 -0.90564 -0.90464 -0.86406 Alpha occ. eigenvalues -- -0.85164 -0.84889 -0.82637 -0.80339 -0.79374 Alpha occ. eigenvalues -- -0.78096 -0.76260 -0.75790 -0.69613 -0.68614 Alpha occ. eigenvalues -- -0.67266 -0.65550 -0.65210 -0.63428 -0.62673 Alpha occ. eigenvalues -- -0.61898 -0.60544 -0.58558 -0.58267 -0.56598 Alpha occ. eigenvalues -- -0.55565 -0.55332 -0.54523 -0.53292 -0.52031 Alpha occ. eigenvalues -- -0.50872 -0.50199 -0.49882 -0.49105 -0.48168 Alpha occ. eigenvalues -- -0.48039 -0.47788 -0.46740 -0.46064 -0.45943 Alpha occ. eigenvalues -- -0.45702 -0.45429 -0.44754 -0.44358 -0.44033 Alpha occ. eigenvalues -- -0.42966 -0.42349 -0.42053 -0.41268 -0.40239 Alpha occ. eigenvalues -- -0.39995 -0.39731 -0.39542 -0.38780 -0.38324 Alpha occ. eigenvalues -- -0.37382 -0.36820 -0.36506 -0.36240 -0.35893 Alpha occ. eigenvalues -- -0.34109 -0.33113 -0.32564 -0.31550 -0.30485 Alpha occ. eigenvalues -- -0.29878 -0.29389 -0.29016 -0.28005 -0.27608 Alpha occ. eigenvalues -- -0.26260 -0.25787 -0.25147 Alpha virt. eigenvalues -- -0.07411 -0.04661 -0.02954 -0.02593 -0.00937 Alpha virt. eigenvalues -- -0.00540 0.01753 0.02528 0.03810 0.06643 Alpha virt. eigenvalues -- 0.06794 0.07717 0.09174 0.09806 0.10056 Alpha virt. eigenvalues -- 0.10779 0.11818 0.12526 0.13131 0.13415 Alpha virt. eigenvalues -- 0.14336 0.14392 0.15159 0.15410 0.16085 Alpha virt. eigenvalues -- 0.16296 0.16628 0.17075 0.17204 0.17577 Alpha virt. eigenvalues -- 0.18064 0.18682 0.19031 0.19852 0.20650 Alpha virt. eigenvalues -- 0.21542 0.22289 0.22584 0.23252 0.24042 Alpha virt. eigenvalues -- 0.25140 0.25509 0.25928 0.26445 0.27753 Alpha virt. eigenvalues -- 0.28045 0.29075 0.29697 0.30831 0.31894 Alpha virt. eigenvalues -- 0.32265 0.33041 0.33464 0.34384 0.35823 Alpha virt. eigenvalues -- 0.36016 0.37704 0.38201 0.39554 0.40494 Alpha virt. eigenvalues -- 0.42462 0.43455 0.44006 0.46787 0.47084 Alpha virt. eigenvalues -- 0.48375 0.49055 0.49641 0.50218 0.50958 Alpha virt. eigenvalues -- 0.51584 0.52437 0.52725 0.53229 0.53346 Alpha virt. eigenvalues -- 0.53657 0.54306 0.54939 0.55267 0.55766 Alpha virt. eigenvalues -- 0.56233 0.56768 0.57314 0.57364 0.57805 Alpha virt. eigenvalues -- 0.58087 0.58699 0.59131 0.59410 0.59905 Alpha virt. eigenvalues -- 0.60403 0.60744 0.60966 0.61666 0.62373 Alpha virt. eigenvalues -- 0.63418 0.63670 0.64790 0.65283 0.65661 Alpha virt. eigenvalues -- 0.65956 0.66941 0.67680 0.68498 0.68577 Alpha virt. eigenvalues -- 0.69554 0.70657 0.71143 0.71808 0.73082 Alpha virt. eigenvalues -- 0.73187 0.73533 0.74187 0.74705 0.76084 Alpha virt. eigenvalues -- 0.76567 0.77086 0.77855 0.78330 0.78566 Alpha virt. eigenvalues -- 0.79127 0.79393 0.80264 0.80927 0.81310 Alpha virt. eigenvalues -- 0.81648 0.81831 0.82358 0.83102 0.83315 Alpha virt. eigenvalues -- 0.83987 0.84369 0.84914 0.85053 0.85703 Alpha virt. eigenvalues -- 0.86713 0.87096 0.87595 0.87983 0.88481 Alpha virt. eigenvalues -- 0.88880 0.89080 0.89830 0.90748 0.91519 Alpha virt. eigenvalues -- 0.92089 0.92162 0.93352 0.93824 0.94143 Alpha virt. eigenvalues -- 0.95428 0.95748 0.96240 0.97439 0.98103 Alpha virt. eigenvalues -- 0.99787 1.00404 1.00994 1.01433 1.01808 Alpha virt. eigenvalues -- 1.03877 1.05411 1.06719 1.08197 1.09568 Alpha virt. eigenvalues -- 1.10505 1.10623 1.11473 1.11950 1.13181 Alpha virt. eigenvalues -- 1.13250 1.15245 1.15950 1.17411 1.17589 Alpha virt. eigenvalues -- 1.18454 1.19630 1.20372 1.20672 1.21782 Alpha virt. eigenvalues -- 1.22551 1.23525 1.24567 1.26143 1.26340 Alpha virt. eigenvalues -- 1.27731 1.28726 1.30027 1.30308 1.30882 Alpha virt. eigenvalues -- 1.32580 1.33249 1.34220 1.35105 1.35955 Alpha virt. eigenvalues -- 1.36133 1.36276 1.37103 1.37270 1.37535 Alpha virt. eigenvalues -- 1.37871 1.38962 1.40085 1.40738 1.42752 Alpha virt. eigenvalues -- 1.43082 1.43476 1.44259 1.45635 1.46521 Alpha virt. eigenvalues -- 1.46884 1.48318 1.49152 1.50457 1.50716 Alpha virt. eigenvalues -- 1.51240 1.52134 1.52794 1.54029 1.54978 Alpha virt. eigenvalues -- 1.55926 1.56355 1.59710 1.59987 1.62487 Alpha virt. eigenvalues -- 1.62975 1.65454 1.67062 1.67942 1.69055 Alpha virt. eigenvalues -- 1.69913 1.73250 1.74851 1.74998 1.75356 Alpha virt. eigenvalues -- 1.76261 1.76972 1.77545 1.78767 1.79607 Alpha virt. eigenvalues -- 1.79671 1.80106 1.81430 1.82005 1.82624 Alpha virt. eigenvalues -- 1.83041 1.84222 1.84791 1.85658 1.86422 Alpha virt. eigenvalues -- 1.86602 1.87993 1.88813 1.89626 1.90227 Alpha virt. eigenvalues -- 1.91064 1.91609 1.92651 1.93270 1.93309 Alpha virt. eigenvalues -- 1.93817 1.93928 1.95044 1.95839 1.96020 Alpha virt. eigenvalues -- 1.96455 1.96834 1.97576 1.97778 1.98680 Alpha virt. eigenvalues -- 2.00105 2.01050 2.02047 2.03062 2.04472 Alpha virt. eigenvalues -- 2.04859 2.05789 2.06233 2.07058 2.07677 Alpha virt. eigenvalues -- 2.08929 2.09495 2.09946 2.10533 2.10872 Alpha virt. eigenvalues -- 2.11591 2.12938 2.14348 2.14974 2.16355 Alpha virt. eigenvalues -- 2.16823 2.18282 2.20149 2.22105 2.22356 Alpha virt. eigenvalues -- 2.22587 2.23568 2.25074 2.25859 2.26549 Alpha virt. eigenvalues -- 2.26999 2.28091 2.28270 2.29059 2.30263 Alpha virt. eigenvalues -- 2.30956 2.31637 2.32291 2.32627 2.32855 Alpha virt. eigenvalues -- 2.34972 2.35364 2.35805 2.36521 2.36725 Alpha virt. eigenvalues -- 2.38498 2.38860 2.39612 2.40743 2.40932 Alpha virt. eigenvalues -- 2.41014 2.42849 2.44018 2.44319 2.44917 Alpha virt. eigenvalues -- 2.47055 2.47942 2.48615 2.49304 2.49729 Alpha virt. eigenvalues -- 2.50677 2.51481 2.52324 2.52772 2.53535 Alpha virt. eigenvalues -- 2.55719 2.56194 2.56998 2.57513 2.57909 Alpha virt. eigenvalues -- 2.58883 2.59522 2.62371 2.62924 2.63719 Alpha virt. eigenvalues -- 2.63882 2.64170 2.65001 2.65092 2.65506 Alpha virt. eigenvalues -- 2.66763 2.68580 2.68948 2.69566 2.70489 Alpha virt. eigenvalues -- 2.71890 2.72847 2.74476 2.75456 2.75615 Alpha virt. eigenvalues -- 2.77491 2.77774 2.79950 2.81325 2.82760 Alpha virt. eigenvalues -- 2.83778 2.83864 2.84800 2.86311 2.87554 Alpha virt. eigenvalues -- 2.89376 2.90949 2.91450 2.93095 2.95092 Alpha virt. eigenvalues -- 2.96346 2.97147 3.02258 3.03631 3.04569 Alpha virt. eigenvalues -- 3.05670 3.07157 3.08722 3.09424 3.13004 Alpha virt. eigenvalues -- 3.14341 3.17267 3.18692 3.19016 3.21784 Alpha virt. eigenvalues -- 3.22811 3.24566 3.26954 3.28915 3.33382 Alpha virt. eigenvalues -- 3.35573 3.36419 3.38132 3.39370 3.44974 Alpha virt. eigenvalues -- 3.46655 3.48086 3.49307 3.50328 3.51159 Alpha virt. eigenvalues -- 3.52250 3.58337 3.59396 3.78589 3.80033 Alpha virt. eigenvalues -- 3.83501 3.95214 4.05364 4.06751 4.07418 Alpha virt. eigenvalues -- 4.10512 4.11956 4.13174 4.15492 4.16149 Alpha virt. eigenvalues -- 4.19333 4.23277 4.26423 4.28338 4.31403 Alpha virt. eigenvalues -- 4.35468 4.39125 4.40766 4.42579 4.44382 Alpha virt. eigenvalues -- 4.46550 4.48925 4.53672 4.64161 4.65411 Alpha virt. eigenvalues -- 4.69053 4.75729 4.87592 4.91213 5.32438 Alpha virt. eigenvalues -- 5.75676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.312861 -0.000070 0.000000 -0.000464 -0.000012 -0.000004 2 F -0.000070 9.103541 0.000000 0.000018 -0.000023 -0.000001 3 F 0.000000 0.000000 9.076582 0.000000 -0.000000 -0.000000 4 O -0.000464 0.000018 0.000000 8.217225 -0.004033 0.002770 5 N -0.000012 -0.000023 -0.000000 -0.004033 6.757648 0.280793 6 N -0.000004 -0.000001 -0.000000 0.002770 0.280793 6.788369 7 N -0.000000 -0.000000 0.000000 -0.000097 -0.076779 -0.063039 8 N -0.081761 -0.000000 0.000000 -0.017546 -0.000028 -0.000041 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000480 -0.115639 0.461210 11 C 0.000000 0.000030 -0.000002 0.001106 0.357180 -0.107196 12 C 0.001599 -0.006812 0.000000 -0.059351 0.252922 -0.056697 13 C 0.001092 0.001769 -0.000033 0.236747 -0.057437 -0.003020 14 C -0.059046 -0.007849 0.000000 -0.047034 0.004272 -0.000012 15 C 0.001065 -0.000110 -0.000000 -0.006407 -0.000102 0.000000 16 C 0.306657 0.000285 -0.000000 -0.011383 0.000061 -0.000059 17 C 0.310459 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084583 0.000000 0.000000 0.000558 -0.000001 0.000000 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003261 0.000000 -0.000000 0.000104 0.000000 -0.000007 21 C 0.000256 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -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 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000048 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000243 -0.060822 0.003587 -0.051290 -0.004314 0.000056 27 C 0.000004 0.002882 -0.037860 -0.008789 0.000855 0.000047 28 C 0.000000 -0.000062 0.290545 0.000746 -0.000016 0.000002 29 C 0.000000 0.002922 -0.043175 -0.000009 0.000019 0.000000 30 C -0.000001 -0.042822 0.003320 -0.000062 -0.000003 0.000001 31 C -0.000026 0.277755 0.000117 0.003113 -0.001257 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005726 -0.051516 33 H -0.000000 -0.000148 -0.000001 0.000040 -0.048118 0.003021 34 H 0.000989 0.000002 0.000000 0.285592 -0.000767 0.003369 35 H -0.001648 0.016825 -0.000000 0.003473 0.000000 -0.000002 36 H -0.030214 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000064 -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 0.000037 -0.000000 0.000000 0.000191 0.000000 -0.000006 41 H 0.000000 -0.000014 -0.000806 0.015034 -0.000087 0.000018 42 H -0.000000 -0.000019 -0.000880 0.000000 0.000000 0.000000 43 H 0.000000 0.000074 -0.000018 0.000000 0.000000 0.000000 44 H 0.000147 0.014596 -0.000000 0.003348 -0.033651 0.003073 45 H -0.000969 0.000125 -0.000000 -0.002200 -0.032284 0.006210 46 H 0.000125 -0.000005 0.000000 0.012643 -0.000002 -0.000001 47 H 0.002501 -0.000003 0.000000 0.000188 0.000001 0.000000 48 H -0.000252 0.000060 -0.000000 0.000049 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081761 -0.000000 -0.000000 0.000000 0.001599 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006812 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000097 -0.017546 -0.000000 0.000480 0.001106 -0.059351 5 N -0.076779 -0.000028 -0.000000 -0.115639 0.357180 0.252922 6 N -0.063039 -0.000041 -0.000000 0.461210 -0.107196 -0.056697 7 N 6.722366 0.000000 0.000000 0.450862 0.511545 0.006165 8 N 0.000000 6.962676 -0.000000 0.000001 -0.000004 -0.005912 9 N 0.000000 -0.000000 6.708861 -0.000000 -0.000000 0.000000 10 C 0.450862 0.000001 -0.000000 4.713650 -0.125140 0.009663 11 C 0.511545 -0.000004 -0.000000 -0.125140 4.729493 -0.039394 12 C 0.006165 -0.005912 0.000000 0.009663 -0.039394 5.088353 13 C 0.000003 -0.002643 0.000000 0.000341 -0.004711 0.331480 14 C -0.000001 -0.061742 0.000000 0.000005 0.000161 -0.072692 15 C 0.000000 -0.005213 -0.000000 -0.000000 -0.000001 0.005306 16 C -0.000000 0.403370 0.000000 0.000002 -0.000012 -0.007524 17 C 0.000000 -0.103045 -0.000000 0.000000 0.000000 -0.000107 18 C 0.000000 0.425167 -0.000000 -0.000000 -0.000000 0.000022 19 C -0.000000 -0.000000 0.865987 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.064031 0.000012 -0.000000 -0.000000 0.000030 21 C -0.000000 0.004681 -0.000080 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000123 -0.000134 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000010 -0.094447 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000614 -0.000081 -0.000000 0.000000 -0.000000 25 C 0.000000 -0.007301 -0.000081 0.000000 0.000000 -0.000005 26 C -0.000265 0.000042 -0.000000 -0.000079 0.003201 -0.070579 27 C -0.000365 -0.000001 -0.000000 0.000100 0.002512 -0.000388 28 C -0.000054 0.000000 0.000000 0.000004 0.000067 0.000007 29 C -0.000003 -0.000000 0.000000 -0.000000 -0.000141 -0.000003 30 C 0.000007 0.000000 0.000000 -0.000001 -0.000574 -0.000047 31 C 0.000061 0.000005 0.000000 0.000002 -0.000685 -0.000452 32 H -0.043678 0.000000 0.000000 0.404438 0.006599 -0.000144 33 H -0.029784 -0.000000 -0.000000 0.006304 0.388751 0.002982 34 H 0.000007 0.049092 0.000000 0.000027 0.000075 -0.003233 35 H 0.000000 0.004180 -0.000000 -0.000000 -0.000003 -0.000986 36 H 0.000000 0.004265 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000018 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000571 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000001 0.000533 0.000000 0.000000 -0.000000 40 H -0.000000 0.009788 -0.000000 -0.000000 -0.000000 0.000007 41 H 0.000021 0.000003 -0.000000 0.000068 -0.000078 0.000425 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000006 44 H 0.000077 0.000203 0.000000 -0.000217 -0.000373 0.364784 45 H -0.000186 0.001681 -0.000000 -0.000154 0.004268 0.376374 46 H 0.000000 0.004580 -0.000000 -0.000000 -0.000000 0.000476 47 H 0.000000 -0.000266 0.000000 -0.000000 0.000000 -0.000072 48 H -0.000000 0.000112 -0.000000 -0.000000 0.000001 0.000076 13 14 15 16 17 18 1 S 0.001092 -0.059046 0.001065 0.306657 0.310459 -0.084583 2 F 0.001769 -0.007849 -0.000110 0.000285 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.236747 -0.047034 -0.006407 -0.011383 -0.000047 0.000558 5 N -0.057437 0.004272 -0.000102 0.000061 0.000001 -0.000001 6 N -0.003020 -0.000012 0.000000 -0.000059 0.000002 0.000000 7 N 0.000003 -0.000001 0.000000 -0.000000 0.000000 0.000000 8 N -0.002643 -0.061742 -0.005213 0.403370 -0.103045 0.425167 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000341 0.000005 -0.000000 0.000002 0.000000 -0.000000 11 C -0.004711 0.000161 -0.000001 -0.000012 0.000000 -0.000000 12 C 0.331480 -0.072692 0.005306 -0.007524 -0.000107 0.000022 13 C 4.945399 0.321390 -0.044634 -0.032295 -0.000040 0.000361 14 C 0.321390 5.220477 0.348092 0.316017 0.002733 0.005038 15 C -0.044634 0.348092 5.025603 -0.059174 -0.000024 0.000033 16 C -0.032295 0.316017 -0.059174 5.175244 -0.064466 -0.062814 17 C -0.000040 0.002733 -0.000024 -0.064466 5.455258 0.509026 18 C 0.000361 0.005038 0.000033 -0.062814 0.509026 4.677280 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 20 C -0.000030 -0.000089 0.000008 0.013421 -0.074167 0.354870 21 C -0.000000 0.000003 -0.000000 -0.000088 -0.018048 -0.045875 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000182 0.006417 23 C -0.000000 0.000000 0.000000 0.000001 0.000001 0.000570 24 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000194 0.006779 25 C 0.000009 -0.000028 -0.000004 -0.000054 0.010190 -0.042876 26 C 0.291622 -0.050456 -0.010813 0.006348 0.000000 0.000008 27 C -0.037482 0.001316 0.000878 -0.000108 -0.000000 -0.000000 28 C 0.004956 -0.000028 -0.000002 0.000001 0.000000 -0.000000 29 C -0.000135 0.000019 0.000013 0.000000 -0.000000 -0.000000 30 C 0.006546 -0.000213 -0.000103 -0.000001 0.000000 0.000000 31 C -0.056406 -0.004936 -0.001994 0.000156 0.000000 0.000000 32 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000402 0.000010 0.000000 0.000001 -0.000000 -0.000000 34 H -0.028324 -0.006726 0.000375 -0.006276 0.000458 0.000463 35 H -0.028337 0.368577 -0.033493 -0.038058 0.000025 0.000033 36 H 0.000001 -0.000044 0.000001 0.002374 0.363578 -0.006453 37 H 0.000000 0.000000 -0.000000 -0.000007 0.004885 -0.010246 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000168 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000158 40 H -0.000035 0.000001 0.000001 -0.000187 0.000351 -0.011535 41 H -0.014072 0.000429 0.000043 -0.000008 0.000000 -0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000136 -0.000000 0.000001 -0.000000 0.000000 -0.000000 44 H -0.034090 0.001905 -0.000139 0.000270 0.000002 -0.000016 45 H -0.034536 -0.009790 0.000028 0.005306 -0.000126 0.000852 46 H -0.006982 -0.033860 0.387361 -0.009409 -0.000004 0.000047 47 H 0.004793 -0.031445 0.382504 -0.003778 -0.000091 -0.000027 48 H -0.008733 -0.030667 0.383236 0.005812 0.000001 0.000001 19 20 21 22 23 24 1 S -0.000000 0.003261 0.000256 0.000002 -0.000001 0.000017 2 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000104 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000007 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.064031 0.004681 -0.000123 -0.000010 0.000614 9 N 0.865987 0.000012 -0.000080 -0.000134 -0.094447 -0.000081 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000030 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000030 -0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000089 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000008 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013421 -0.000088 0.000002 0.000001 -0.000017 17 C -0.000000 -0.074167 -0.018048 0.000182 0.000001 -0.000194 18 C -0.000001 0.354870 -0.045875 0.006417 0.000570 0.006779 19 C 4.715004 0.001090 0.005338 -0.041498 0.238955 -0.041375 20 C 0.001090 4.804745 0.542887 -0.028969 -0.021838 -0.030240 21 C 0.005338 0.542887 4.950426 0.506131 -0.039406 -0.048090 22 C -0.041498 -0.028969 0.506131 4.856490 0.542234 -0.032425 23 C 0.238955 -0.021838 -0.039406 0.542234 4.883304 0.538834 24 C -0.041375 -0.030240 -0.048090 -0.032425 0.538834 4.873352 25 C 0.005036 0.506801 -0.059337 -0.046408 -0.037505 0.490763 26 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000882 -0.000008 -0.000000 -0.000000 0.000027 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.005174 0.002589 0.000033 0.000001 0.000001 37 H -0.000209 -0.037050 0.370345 -0.033156 0.003446 0.000529 38 H -0.005451 0.002747 -0.030831 0.377330 -0.037299 0.004097 39 H -0.005607 0.002730 0.000523 0.004109 -0.038166 0.378536 40 H -0.000186 -0.036242 0.004626 0.000508 0.003402 -0.034344 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000034 -0.000001 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000048 -0.000243 0.000004 0.000000 0.000000 -0.000001 2 F -0.000000 -0.060822 0.002882 -0.000062 0.002922 -0.042822 3 F -0.000000 0.003587 -0.037860 0.290545 -0.043175 0.003320 4 O -0.000143 -0.051290 -0.008789 0.000746 -0.000009 -0.000062 5 N 0.000000 -0.004314 0.000855 -0.000016 0.000019 -0.000003 6 N 0.000005 0.000056 0.000047 0.000002 0.000000 0.000001 7 N 0.000000 -0.000265 -0.000365 -0.000054 -0.000003 0.000007 8 N -0.007301 0.000042 -0.000001 0.000000 -0.000000 0.000000 9 N -0.000081 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000079 0.000100 0.000004 -0.000000 -0.000001 11 C 0.000000 0.003201 0.002512 0.000067 -0.000141 -0.000574 12 C -0.000005 -0.070579 -0.000388 0.000007 -0.000003 -0.000047 13 C 0.000009 0.291622 -0.037482 0.004956 -0.000135 0.006546 14 C -0.000028 -0.050456 0.001316 -0.000028 0.000019 -0.000213 15 C -0.000004 -0.010813 0.000878 -0.000002 0.000013 -0.000103 16 C -0.000054 0.006348 -0.000108 0.000001 0.000000 -0.000001 17 C 0.010190 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.042876 0.000008 -0.000000 -0.000000 -0.000000 0.000000 19 C 0.005036 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.506801 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.059337 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.046408 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.037505 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.490763 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 4.961732 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.255384 0.437493 -0.009300 -0.022360 -0.069693 27 C -0.000000 0.437493 5.125840 0.459594 -0.082141 -0.034266 28 C -0.000000 -0.009300 0.459594 4.502392 0.502912 -0.014974 29 C 0.000000 -0.022360 -0.082141 0.502912 5.068825 0.437705 30 C -0.000000 -0.069693 -0.034266 -0.014974 0.437705 5.036079 31 C -0.000000 0.425310 -0.032714 -0.039437 -0.031485 0.521693 32 H 0.000000 -0.000000 0.000002 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000207 -0.000985 -0.000024 0.000302 0.001683 34 H 0.000526 0.006470 0.000256 -0.000004 0.000000 0.000003 35 H 0.000000 -0.008658 -0.000218 0.000008 -0.000018 0.000273 36 H -0.000156 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.004758 -0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000537 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.030367 0.000000 -0.000000 0.000000 0.000000 -0.000000 40 H 0.375550 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.027604 0.369690 -0.034222 0.005224 -0.000167 42 H -0.000000 -0.000059 0.005566 -0.030980 0.371141 -0.032428 43 H 0.000000 0.005492 0.000203 0.002847 -0.029252 0.366084 44 H 0.000000 -0.009051 -0.000033 0.000006 -0.000010 0.000129 45 H -0.000003 0.005601 -0.000089 0.000001 -0.000000 -0.000000 46 H -0.000013 -0.001817 0.000437 0.000000 -0.000001 0.000004 47 H 0.000000 0.000034 0.000013 0.000001 -0.000000 0.000000 48 H 0.000000 0.008362 0.000211 -0.000098 -0.000023 -0.000078 31 32 33 34 35 36 1 S -0.000026 0.000000 -0.000000 0.000989 -0.001648 -0.030214 2 F 0.277755 -0.000000 -0.000148 0.000002 0.016825 0.000000 3 F 0.000117 -0.000000 -0.000001 0.000000 -0.000000 0.000000 4 O 0.003113 0.000005 0.000040 0.285592 0.003473 0.000000 5 N -0.001257 0.005726 -0.048118 -0.000767 0.000000 0.000000 6 N -0.000012 -0.051516 0.003021 0.003369 -0.000002 0.000000 7 N 0.000061 -0.043678 -0.029784 0.000007 0.000000 0.000000 8 N 0.000005 0.000000 -0.000000 0.049092 0.004180 0.004265 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000002 0.404438 0.006304 0.000027 -0.000000 0.000000 11 C -0.000685 0.006599 0.388751 0.000075 -0.000003 0.000000 12 C -0.000452 -0.000144 0.002982 -0.003233 -0.000986 -0.000000 13 C -0.056406 0.000003 -0.000402 -0.028324 -0.028337 0.000001 14 C -0.004936 -0.000000 0.000010 -0.006726 0.368577 -0.000044 15 C -0.001994 0.000000 0.000000 0.000375 -0.033493 0.000001 16 C 0.000156 -0.000000 0.000001 -0.006276 -0.038058 0.002374 17 C 0.000000 -0.000000 -0.000000 0.000458 0.000025 0.363578 18 C 0.000000 0.000000 -0.000000 0.000463 0.000033 -0.006453 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 0.000000 -0.000882 0.000003 -0.005174 21 C -0.000000 -0.000000 0.000000 -0.000008 -0.000000 0.002589 22 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000033 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 24 C -0.000000 0.000000 -0.000000 0.000027 0.000000 0.000001 25 C -0.000000 0.000000 -0.000000 0.000526 0.000000 -0.000156 26 C 0.425310 -0.000000 0.000207 0.006470 -0.008658 -0.000000 27 C -0.032714 0.000002 -0.000985 0.000256 -0.000218 0.000000 28 C -0.039437 0.000000 -0.000024 -0.000004 0.000008 -0.000000 29 C -0.031485 -0.000000 0.000302 0.000000 -0.000018 0.000000 30 C 0.521693 -0.000000 0.001683 0.000003 0.000273 -0.000000 31 C 4.638340 -0.000000 0.002092 -0.000136 0.000976 -0.000000 32 H -0.000000 0.534655 -0.000119 -0.000001 0.000000 -0.000000 33 H 0.002092 -0.000119 0.515780 -0.000004 -0.000001 -0.000000 34 H -0.000136 -0.000001 -0.000004 0.341391 -0.000026 -0.000003 35 H 0.000976 0.000000 -0.000001 -0.000026 0.562133 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.486113 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.002246 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001249 0.000000 -0.000006 41 H 0.004605 0.000000 0.000008 -0.000223 -0.000023 0.000000 42 H 0.003535 -0.000000 0.000001 -0.000000 0.000000 -0.000000 43 H -0.030493 0.000000 0.000023 -0.000000 0.000003 0.000000 44 H -0.000842 0.000006 0.000808 0.000108 0.000753 0.000000 45 H 0.000115 -0.000022 -0.000133 0.002347 0.000188 -0.000003 46 H 0.000044 -0.000000 -0.000000 -0.000136 0.004810 -0.000000 47 H 0.000072 -0.000000 0.000000 -0.000043 -0.003195 0.000000 48 H 0.001347 -0.000000 0.000000 -0.000029 -0.003266 -0.000000 37 38 39 40 41 42 1 S -0.000064 -0.000000 -0.000000 0.000037 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000014 -0.000019 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000806 -0.000880 4 O 0.000000 -0.000000 -0.000000 0.000191 0.015034 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000087 0.000000 6 N -0.000000 0.000000 0.000000 -0.000006 0.000018 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000021 0.000000 8 N 0.000018 0.000001 -0.000001 0.009788 0.000003 0.000000 9 N -0.000000 0.000571 0.000533 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000068 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000078 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000007 0.000425 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000035 -0.014072 0.000006 14 C 0.000000 0.000000 -0.000000 0.000001 0.000429 0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000043 0.000000 16 C -0.000007 -0.000000 -0.000000 -0.000187 -0.000008 0.000000 17 C 0.004885 0.000002 0.000002 0.000351 0.000000 0.000000 18 C -0.010246 -0.000168 -0.000158 -0.011535 -0.000000 -0.000000 19 C -0.000209 -0.005451 -0.005607 -0.000186 -0.000000 0.000000 20 C -0.037050 0.002747 0.002730 -0.036242 -0.000000 -0.000000 21 C 0.370345 -0.030831 0.000523 0.004626 -0.000000 -0.000000 22 C -0.033156 0.377330 0.004109 0.000508 -0.000000 -0.000000 23 C 0.003446 -0.037299 -0.038166 0.003402 -0.000000 -0.000000 24 C 0.000529 0.004097 0.378536 -0.034344 0.000000 0.000000 25 C 0.004758 0.000537 -0.030367 0.375550 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.027604 -0.000059 27 C 0.000000 -0.000000 -0.000000 0.000000 0.369690 0.005566 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034222 -0.030980 29 C -0.000000 0.000000 0.000000 -0.000000 0.005224 0.371141 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000167 -0.032428 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004605 0.003535 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000008 0.000001 34 H -0.000000 0.000000 -0.000001 0.001249 -0.000223 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.002246 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.564636 -0.004456 0.000016 -0.000145 0.000000 -0.000000 38 H -0.004456 0.534818 -0.000141 0.000015 -0.000000 0.000000 39 H 0.000016 -0.000141 0.531110 -0.004149 0.000000 0.000000 40 H -0.000145 0.000015 -0.004149 0.532127 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.494982 -0.000123 42 H -0.000000 0.000000 0.000000 0.000000 -0.000123 0.533726 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.005191 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000000 45 H -0.000000 -0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000089 0.000040 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000010 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000147 -0.000969 0.000125 0.002501 -0.000252 2 F 0.000074 0.014596 0.000125 -0.000005 -0.000003 0.000060 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003348 -0.002200 0.012643 0.000188 0.000049 5 N 0.000000 -0.033651 -0.032284 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003073 0.006210 -0.000001 0.000000 -0.000000 7 N 0.000000 0.000077 -0.000186 0.000000 0.000000 -0.000000 8 N 0.000000 0.000203 0.001681 0.004580 -0.000266 0.000112 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000217 -0.000154 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000373 0.004268 -0.000000 0.000000 0.000001 12 C 0.000006 0.364784 0.376374 0.000476 -0.000072 0.000076 13 C -0.000136 -0.034090 -0.034536 -0.006982 0.004793 -0.008733 14 C -0.000000 0.001905 -0.009790 -0.033860 -0.031445 -0.030667 15 C 0.000001 -0.000139 0.000028 0.387361 0.382504 0.383236 16 C -0.000000 0.000270 0.005306 -0.009409 -0.003778 0.005812 17 C 0.000000 0.000002 -0.000126 -0.000004 -0.000091 0.000001 18 C -0.000000 -0.000016 0.000852 0.000047 -0.000027 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000034 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 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 -0.000003 -0.000013 0.000000 0.000000 26 C 0.005492 -0.009051 0.005601 -0.001817 0.000034 0.008362 27 C 0.000203 -0.000033 -0.000089 0.000437 0.000013 0.000211 28 C 0.002847 0.000006 0.000001 0.000000 0.000001 -0.000098 29 C -0.029252 -0.000010 -0.000000 -0.000001 -0.000000 -0.000023 30 C 0.366084 0.000129 -0.000000 0.000004 0.000000 -0.000078 31 C -0.030493 -0.000842 0.000115 0.000044 0.000072 0.001347 32 H 0.000000 0.000006 -0.000022 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000808 -0.000133 -0.000000 0.000000 0.000000 34 H -0.000000 0.000108 0.002347 -0.000136 -0.000043 -0.000029 35 H 0.000003 0.000753 0.000188 0.004810 -0.003195 -0.003266 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 -0.000001 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000010 42 H -0.005191 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.535233 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.548820 -0.021983 -0.000015 -0.000001 -0.000005 45 H -0.000000 -0.021983 0.523513 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000015 -0.000008 0.530537 -0.026567 -0.024297 47 H -0.000000 -0.000001 -0.000003 -0.026567 0.563358 -0.026760 48 H -0.000001 -0.000005 -0.000002 -0.024297 -0.026760 0.544155 Mulliken charges: 1 1 S 0.318237 2 F -0.302122 3 F -0.291376 4 O -0.574577 5 N -0.284926 6 N -0.267335 7 N -0.476863 8 N -0.520811 9 N -0.481139 10 C 0.194074 11 C 0.273331 12 C -0.116277 13 C 0.247993 14 C -0.173785 15 C -0.372336 16 C 0.060393 17 C -0.396796 18 C 0.277226 19 C 0.262918 20 C 0.066049 21 C -0.146042 22 C -0.110726 23 C 0.057923 24 C -0.106781 25 C -0.131676 26 C -0.051813 27 C -0.172459 28 C 0.365112 29 C -0.180323 30 C -0.178093 31 C 0.321539 32 H 0.144047 33 H 0.157708 34 H 0.353995 35 H 0.155675 36 H 0.180855 37 H 0.134454 38 H 0.158229 39 H 0.161033 40 H 0.158895 41 H 0.186879 42 H 0.155705 43 H 0.155118 44 H 0.161418 45 H 0.175937 46 H 0.161927 47 H 0.138782 48 H 0.150800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.318237 2 F -0.302122 3 F -0.291376 4 O -0.220582 5 N -0.284926 6 N -0.267335 7 N -0.476863 8 N -0.520811 9 N -0.481139 10 C 0.338122 11 C 0.431039 12 C 0.221078 13 C 0.247993 14 C -0.018110 15 C 0.079172 16 C 0.060393 17 C -0.215941 18 C 0.277226 19 C 0.262918 20 C 0.066049 21 C -0.011587 22 C 0.047503 23 C 0.057923 24 C 0.054252 25 C 0.027220 26 C -0.051813 27 C 0.014421 28 C 0.365112 29 C -0.024618 30 C -0.022975 31 C 0.321539 APT charges: 1 1 S -0.133973 2 F -0.487100 3 F -0.523800 4 O -0.696040 5 N -0.268459 6 N -0.245285 7 N -0.482148 8 N -0.577372 9 N -0.388282 10 C 0.229398 11 C 0.300473 12 C 0.225323 13 C 0.484361 14 C -0.023670 15 C -0.026264 16 C 0.384787 17 C -0.090685 18 C 0.191620 19 C 0.254460 20 C 0.192114 21 C -0.133191 22 C 0.020646 23 C -0.029120 24 C 0.043512 25 C -0.139491 26 C -0.023716 27 C -0.135329 28 C 0.561813 29 C -0.085803 30 C -0.034901 31 C 0.370747 32 H 0.057290 33 H 0.076359 34 H 0.433437 35 H 0.027567 36 H 0.102391 37 H 0.048974 38 H 0.054441 39 H 0.057430 40 H 0.077321 41 H 0.127330 42 H 0.071258 43 H 0.067796 44 H 0.022745 45 H 0.007029 46 H 0.039973 47 H -0.004295 48 H -0.001671 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.133973 2 F -0.487100 3 F -0.523800 4 O -0.262602 5 N -0.268459 6 N -0.245285 7 N -0.482148 8 N -0.577372 9 N -0.388282 10 C 0.286687 11 C 0.376832 12 C 0.255097 13 C 0.484361 14 C 0.003898 15 C 0.007743 16 C 0.384787 17 C 0.011706 18 C 0.191620 19 C 0.254460 20 C 0.192114 21 C -0.084217 22 C 0.075087 23 C -0.029120 24 C 0.100942 25 C -0.062170 26 C -0.023716 27 C -0.007999 28 C 0.561813 29 C -0.014545 30 C 0.032894 31 C 0.370747 Electronic spatial extent (au): = 99684.1240 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1494 Y= 0.2717 Z= -2.4592 Tot= 8.5167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.2951 YY= -194.8172 ZZ= -217.6223 XY= -67.2740 XZ= -63.5284 YZ= -7.7042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6164 YY= 8.0943 ZZ= -14.7107 XY= -67.2740 XZ= -63.5284 YZ= -7.7042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.6946 YYY= -4994.6112 ZZZ= -3649.6639 XYY= -722.5974 XXY= -1645.7543 XXZ= -1167.7181 XZZ= -743.1484 YZZ= -1538.8985 YYZ= -1193.7267 XYZ= -393.7172 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4099.4835 YYYY= -90828.1381 ZZZZ= -54915.3187 XXXY= -1954.1686 XXXZ= -2510.8325 YYYX= -8737.1676 YYYZ= -26607.0413 ZZZX= -9648.0433 ZZZY= -23401.3523 XXYY= -15776.2357 XXZZ= -10303.7476 YYZZ= -21536.8219 XXYZ= -8266.8374 YYXZ= -3627.3471 ZZXY= -4014.6423 N-N= 3.136216256351D+03 E-N=-1.047258462240D+04 KE= 1.781321564864D+03 Exact polarizability: 293.361 -42.578 198.943 36.534 -80.861 344.207 Approx polarizability: 514.410 -97.314 293.648 30.008 -94.729 485.157 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2386 -1.1784 0.0014 0.0019 0.0021 3.4886 Low frequencies --- 13.5217 23.9345 26.8720 Diagonal vibrational polarizability: 49.2080001 65.5047073 54.5249293 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.4967 23.9334 26.8715 Red. masses -- 8.4416 6.4360 5.1685 Frc consts -- 0.0009 0.0022 0.0022 IR Inten -- 0.1434 0.1314 0.1611 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.12 -0.06 0.01 0.10 0.02 0.03 0.02 -0.01 2 9 0.01 0.08 0.06 -0.03 -0.05 -0.09 -0.02 -0.04 0.05 3 9 -0.06 0.03 -0.03 0.06 -0.02 0.04 0.00 0.18 -0.01 4 8 -0.04 -0.06 -0.05 -0.03 0.03 0.02 0.01 -0.06 -0.06 5 7 0.07 -0.11 0.06 -0.06 -0.02 0.07 0.01 -0.06 -0.02 6 7 0.04 -0.19 0.06 -0.17 -0.01 0.18 0.05 -0.08 -0.07 7 7 0.16 -0.21 0.10 0.04 -0.10 0.19 -0.03 -0.01 -0.04 8 7 -0.03 0.01 -0.03 -0.03 -0.02 -0.03 0.01 -0.07 -0.03 9 7 0.08 0.27 0.03 0.08 0.02 -0.12 -0.06 0.03 0.09 10 6 0.09 -0.25 0.09 -0.10 -0.06 0.26 0.03 -0.05 -0.09 11 6 0.14 -0.12 0.08 0.06 -0.08 0.07 -0.04 -0.02 -0.00 12 6 0.03 -0.04 0.02 -0.08 0.02 -0.03 0.02 -0.08 0.01 13 6 -0.02 -0.02 -0.01 -0.03 0.01 -0.01 0.01 -0.06 -0.02 14 6 -0.04 0.01 -0.02 -0.03 -0.01 -0.03 0.02 -0.07 -0.03 15 6 -0.08 0.04 -0.06 0.01 -0.02 -0.01 0.03 -0.07 -0.03 16 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.01 -0.06 -0.03 17 6 -0.06 -0.11 -0.06 0.02 0.11 0.02 0.03 0.04 -0.00 18 6 -0.04 -0.04 -0.04 0.00 0.04 -0.01 0.02 -0.01 -0.01 19 6 0.06 0.21 0.01 0.06 0.02 -0.10 -0.04 0.02 0.07 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.01 -0.00 0.00 21 6 -0.05 -0.02 -0.03 0.10 0.14 -0.02 0.07 0.19 0.02 22 6 -0.02 0.04 -0.02 0.11 0.14 -0.04 0.05 0.20 0.04 23 6 0.03 0.14 -0.00 0.04 0.02 -0.08 -0.02 0.02 0.05 24 6 0.06 0.17 0.00 -0.04 -0.09 -0.09 -0.09 -0.17 0.03 25 6 0.03 0.11 -0.01 -0.05 -0.08 -0.07 -0.07 -0.18 0.01 26 6 -0.02 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 27 6 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.05 -0.02 28 6 -0.04 0.04 -0.01 0.03 -0.03 0.01 -0.01 0.12 0.01 29 6 -0.02 0.09 0.02 0.03 -0.06 -0.03 -0.02 0.13 0.04 30 6 -0.01 0.10 0.05 0.01 -0.07 -0.06 -0.03 0.07 0.06 31 6 -0.01 0.07 0.03 -0.01 -0.04 -0.06 -0.02 0.00 0.03 32 1 0.09 -0.32 0.10 -0.16 -0.07 0.36 0.05 -0.06 -0.13 33 1 0.17 -0.07 0.08 0.16 -0.09 -0.01 -0.08 0.01 0.04 34 1 -0.03 -0.05 -0.04 -0.05 0.02 0.01 0.03 -0.07 -0.06 35 1 -0.03 0.04 0.00 -0.03 -0.03 -0.04 0.01 -0.08 -0.04 36 1 -0.06 -0.15 -0.07 0.04 0.16 0.05 0.04 0.08 0.01 37 1 -0.09 -0.09 -0.05 0.15 0.23 0.00 0.13 0.33 0.00 38 1 -0.04 0.02 -0.02 0.18 0.22 -0.03 0.11 0.34 0.05 39 1 0.10 0.24 0.02 -0.09 -0.18 -0.12 -0.15 -0.31 0.04 40 1 0.05 0.13 -0.01 -0.12 -0.16 -0.08 -0.12 -0.32 0.00 41 1 -0.05 -0.03 -0.05 0.01 0.01 0.04 0.01 0.04 -0.05 42 1 -0.02 0.12 0.03 0.05 -0.08 -0.04 -0.03 0.18 0.06 43 1 0.01 0.14 0.07 0.01 -0.09 -0.09 -0.04 0.08 0.09 44 1 0.07 0.01 0.03 -0.04 0.03 -0.10 0.00 -0.08 0.05 45 1 -0.00 -0.06 0.01 -0.17 0.03 -0.04 0.06 -0.10 0.01 46 1 -0.10 0.01 -0.09 0.01 -0.01 0.01 0.03 -0.07 -0.02 47 1 -0.10 0.06 -0.07 0.02 -0.04 -0.02 0.03 -0.07 -0.05 48 1 -0.09 0.07 -0.05 0.01 -0.03 -0.01 0.06 -0.06 -0.03 4 5 6 A A A Frequencies -- 32.6586 36.8790 49.0209 Red. masses -- 8.5565 7.6156 6.5625 Frc consts -- 0.0054 0.0061 0.0093 IR Inten -- 1.0468 1.0300 0.1249 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.03 0.07 0.04 0.07 0.04 0.06 0.22 0.01 2 9 0.01 -0.04 -0.06 -0.13 -0.18 -0.09 0.04 0.00 0.07 3 9 0.21 0.07 0.21 0.08 0.27 0.05 -0.04 -0.02 -0.06 4 8 -0.09 -0.09 0.05 -0.01 0.02 -0.04 0.03 -0.08 -0.04 5 7 -0.02 -0.03 -0.05 -0.01 -0.03 -0.05 -0.02 -0.08 0.04 6 7 0.05 -0.04 -0.13 -0.06 -0.04 0.00 0.03 -0.10 -0.02 7 7 -0.07 0.00 -0.15 0.10 -0.18 -0.06 -0.12 0.09 0.10 8 7 -0.10 -0.02 0.02 0.03 0.03 0.03 -0.03 -0.13 -0.05 9 7 0.16 0.11 -0.16 -0.07 -0.14 0.03 0.05 0.10 -0.02 10 6 0.01 -0.02 -0.18 0.01 -0.13 -0.00 -0.04 0.00 0.02 11 6 -0.09 -0.00 -0.06 0.09 -0.11 -0.08 -0.11 0.04 0.11 12 6 -0.01 -0.03 0.02 -0.03 0.02 -0.07 0.01 -0.12 0.03 13 6 -0.05 -0.05 0.04 -0.03 -0.01 -0.04 0.03 -0.08 -0.02 14 6 -0.09 0.01 0.04 -0.00 -0.03 0.00 0.03 -0.10 -0.06 15 6 -0.16 0.02 0.03 0.02 -0.06 0.04 0.09 -0.12 -0.03 16 6 -0.10 0.01 0.04 0.02 0.02 0.02 0.00 -0.05 -0.05 17 6 -0.07 0.00 0.05 0.05 0.10 0.05 0.02 0.21 0.02 18 6 -0.08 -0.02 0.03 0.04 0.07 0.04 -0.02 0.01 -0.01 19 6 0.10 0.07 -0.12 -0.04 -0.08 0.03 0.02 0.06 -0.02 20 6 -0.05 -0.03 -0.01 0.03 0.06 0.04 -0.04 -0.02 -0.02 21 6 -0.00 -0.04 -0.00 -0.04 -0.08 0.03 -0.08 -0.13 -0.02 22 6 0.04 -0.01 -0.04 -0.06 -0.12 0.03 -0.07 -0.12 -0.03 23 6 0.04 0.03 -0.08 -0.01 -0.02 0.04 -0.01 0.01 -0.02 24 6 -0.01 0.03 -0.09 0.07 0.13 0.05 0.03 0.10 -0.01 25 6 -0.06 0.00 -0.05 0.09 0.17 0.06 0.01 0.08 -0.01 26 6 0.00 -0.05 0.04 -0.04 -0.02 -0.05 0.02 -0.03 -0.00 27 6 0.06 -0.02 0.11 0.01 0.09 -0.01 0.00 -0.04 -0.03 28 6 0.15 0.03 0.14 0.02 0.14 0.01 -0.02 -0.01 -0.02 29 6 0.19 0.05 0.10 -0.03 0.07 -0.01 -0.01 0.03 0.02 30 6 0.14 0.02 0.03 -0.08 -0.05 -0.05 0.01 0.04 0.05 31 6 0.05 -0.03 0.00 -0.09 -0.09 -0.06 0.03 0.00 0.04 32 1 0.05 -0.03 -0.25 -0.01 -0.16 0.03 -0.02 0.01 -0.01 33 1 -0.15 0.01 -0.01 0.14 -0.12 -0.13 -0.16 0.08 0.17 34 1 -0.12 -0.09 0.05 0.02 0.05 -0.02 0.02 -0.12 -0.06 35 1 -0.07 0.05 0.05 -0.02 -0.06 -0.01 0.03 -0.12 -0.10 36 1 -0.06 0.02 0.06 0.05 0.14 0.06 0.03 0.37 0.06 37 1 -0.00 -0.07 0.03 -0.08 -0.18 0.03 -0.13 -0.24 -0.02 38 1 0.08 -0.02 -0.03 -0.12 -0.24 0.02 -0.11 -0.20 -0.03 39 1 -0.01 0.06 -0.12 0.11 0.22 0.06 0.07 0.19 -0.01 40 1 -0.10 0.01 -0.06 0.15 0.28 0.07 0.05 0.15 0.00 41 1 0.03 -0.03 0.14 0.05 0.16 0.01 -0.00 -0.07 -0.07 42 1 0.26 0.10 0.13 -0.02 0.10 0.00 -0.02 0.05 0.03 43 1 0.17 0.03 -0.00 -0.12 -0.11 -0.06 0.02 0.07 0.08 44 1 -0.03 -0.04 0.03 -0.00 0.03 -0.12 -0.02 -0.14 0.08 45 1 0.02 -0.01 0.03 -0.08 0.06 -0.07 0.04 -0.17 0.02 46 1 -0.18 -0.02 0.01 0.03 -0.04 0.06 0.08 -0.12 0.04 47 1 -0.18 0.05 0.04 0.03 -0.07 0.06 0.08 -0.11 -0.07 48 1 -0.16 0.03 0.03 0.01 -0.09 0.03 0.16 -0.14 -0.03 7 8 9 A A A Frequencies -- 64.2393 69.7198 79.8282 Red. masses -- 8.3036 5.1154 5.8384 Frc consts -- 0.0202 0.0147 0.0219 IR Inten -- 2.0863 0.1703 0.2968 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.11 0.03 0.00 -0.02 0.01 -0.06 -0.04 -0.09 2 9 -0.03 -0.03 0.01 0.05 0.08 0.05 0.02 -0.04 0.10 3 9 -0.02 0.06 -0.01 -0.03 -0.05 -0.02 -0.04 0.03 -0.01 4 8 0.03 0.06 0.03 -0.01 -0.04 -0.01 0.08 0.05 0.07 5 7 0.04 0.06 -0.03 -0.04 -0.03 -0.05 0.02 0.02 0.03 6 7 -0.03 0.19 0.09 -0.12 0.17 0.10 0.03 0.05 0.03 7 7 0.11 -0.08 -0.13 -0.01 -0.10 -0.12 0.04 -0.07 -0.09 8 7 -0.01 -0.10 -0.01 -0.00 -0.03 -0.01 -0.03 0.05 0.05 9 7 0.12 0.32 0.10 -0.03 -0.07 0.01 0.08 -0.04 -0.24 10 6 0.02 0.10 0.02 -0.10 0.12 0.05 0.04 -0.01 -0.05 11 6 0.12 -0.10 -0.16 0.02 -0.18 -0.18 0.02 -0.05 -0.04 12 6 0.03 0.07 -0.01 -0.03 -0.05 -0.02 0.02 -0.00 0.06 13 6 0.02 0.05 0.02 -0.02 -0.06 -0.02 0.06 0.00 0.05 14 6 0.03 0.04 0.03 -0.02 -0.06 -0.02 0.09 -0.06 -0.01 15 6 0.04 0.04 0.02 -0.00 -0.07 -0.01 0.27 -0.11 0.06 16 6 0.03 0.02 0.02 -0.01 -0.04 -0.01 -0.01 -0.00 -0.01 17 6 -0.02 -0.04 -0.01 0.02 0.03 0.02 -0.10 0.03 -0.03 18 6 -0.04 -0.13 -0.02 0.02 0.01 0.00 -0.08 0.06 0.04 19 6 0.04 0.11 0.05 -0.00 -0.02 0.01 0.01 0.00 -0.12 20 6 -0.08 -0.21 -0.03 0.03 0.03 0.01 -0.09 0.07 0.04 21 6 -0.09 -0.20 -0.03 0.02 0.02 0.01 -0.05 0.06 0.05 22 6 -0.07 -0.13 -0.01 0.02 0.01 0.01 -0.02 0.04 0.01 23 6 -0.04 -0.09 0.01 0.02 0.02 0.01 -0.04 0.04 -0.04 24 6 -0.06 -0.16 0.01 0.03 0.04 0.01 -0.09 0.05 -0.05 25 6 -0.08 -0.22 -0.01 0.04 0.05 0.01 -0.11 0.06 -0.01 26 6 0.00 0.02 0.01 -0.02 -0.04 -0.01 0.04 0.01 0.06 27 6 0.00 0.05 0.00 -0.05 -0.09 -0.04 0.03 0.03 0.03 28 6 -0.02 0.03 -0.01 0.00 0.00 0.01 -0.02 0.01 0.02 29 6 -0.06 -0.01 -0.01 0.09 0.16 0.08 -0.07 -0.04 0.03 30 6 -0.06 -0.04 -0.01 0.10 0.19 0.09 -0.06 -0.06 0.06 31 6 -0.03 -0.02 0.01 0.04 0.07 0.04 0.00 -0.03 0.07 32 1 -0.02 0.16 0.09 -0.15 0.24 0.14 0.06 -0.00 -0.07 33 1 0.19 -0.22 -0.26 0.09 -0.35 -0.31 0.02 -0.09 -0.05 34 1 0.02 0.02 0.01 -0.03 -0.06 -0.02 0.08 0.06 0.08 35 1 0.03 0.03 0.03 -0.02 -0.07 -0.03 0.07 -0.13 -0.13 36 1 -0.04 -0.03 -0.02 0.03 0.06 0.03 -0.14 0.03 -0.05 37 1 -0.10 -0.20 -0.04 0.02 0.01 0.01 -0.03 0.05 0.08 38 1 -0.07 -0.09 -0.01 0.00 -0.00 0.00 0.02 0.03 0.01 39 1 -0.05 -0.14 0.02 0.04 0.05 0.01 -0.11 0.04 -0.08 40 1 -0.08 -0.25 -0.01 0.05 0.06 0.01 -0.15 0.07 -0.01 41 1 0.03 0.08 0.00 -0.09 -0.18 -0.07 0.06 0.06 0.02 42 1 -0.08 -0.03 -0.02 0.13 0.24 0.11 -0.11 -0.06 0.02 43 1 -0.09 -0.07 -0.01 0.16 0.29 0.14 -0.09 -0.09 0.07 44 1 0.02 0.06 -0.01 -0.06 -0.08 0.01 0.00 -0.02 0.07 45 1 0.04 0.09 0.00 0.02 -0.06 -0.01 0.05 -0.01 0.06 46 1 0.04 0.05 0.02 -0.01 -0.07 0.01 0.27 -0.06 0.21 47 1 0.05 0.03 0.03 -0.00 -0.07 -0.01 0.28 -0.15 -0.01 48 1 0.03 0.04 0.02 0.02 -0.08 -0.01 0.39 -0.17 0.05 10 11 12 A A A Frequencies -- 86.8269 108.4100 140.5668 Red. masses -- 6.1355 5.8240 5.6670 Frc consts -- 0.0273 0.0403 0.0660 IR Inten -- 0.0956 0.1237 2.6366 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 -0.00 -0.01 -0.04 0.02 0.06 -0.00 -0.05 2 9 -0.00 -0.11 0.03 -0.01 0.00 -0.10 0.03 0.06 -0.01 3 9 0.00 0.11 -0.06 -0.01 -0.02 -0.09 0.02 0.02 -0.01 4 8 0.00 -0.18 -0.08 0.01 0.04 -0.05 0.01 -0.00 -0.03 5 7 0.16 -0.08 -0.06 -0.01 0.01 -0.07 -0.05 0.01 0.04 6 7 0.10 0.09 0.06 -0.04 -0.08 -0.07 -0.04 0.01 0.03 7 7 0.03 0.19 0.12 0.01 0.06 0.10 -0.04 -0.06 -0.04 8 7 -0.02 0.04 0.03 0.03 0.11 0.11 0.05 -0.08 -0.00 9 7 0.02 -0.03 -0.08 0.17 0.07 -0.08 0.23 -0.08 -0.23 10 6 0.02 0.25 0.16 -0.03 -0.05 0.03 -0.03 -0.02 -0.02 11 6 0.11 -0.02 -0.02 0.02 0.09 0.03 -0.05 -0.04 -0.00 12 6 0.16 -0.09 -0.03 -0.03 0.05 -0.13 -0.03 -0.03 0.03 13 6 0.05 -0.09 -0.03 -0.01 -0.00 -0.07 0.01 0.01 -0.01 14 6 -0.02 0.02 0.02 0.02 -0.02 0.03 0.01 0.01 -0.02 15 6 -0.17 0.02 0.01 0.05 -0.11 0.15 -0.13 0.14 -0.19 16 6 -0.02 0.02 0.02 0.03 0.06 0.07 0.06 -0.08 -0.04 17 6 -0.05 -0.01 0.01 -0.03 -0.03 0.04 0.03 0.05 -0.01 18 6 -0.04 0.02 0.03 -0.01 0.05 0.08 0.02 -0.00 0.02 19 6 -0.00 0.00 -0.04 0.04 -0.02 0.01 0.01 -0.02 0.06 20 6 -0.03 0.03 0.02 -0.04 -0.01 0.09 -0.02 0.01 0.09 21 6 -0.02 0.03 0.03 -0.03 -0.04 0.09 -0.06 0.02 0.09 22 6 -0.01 0.02 0.01 -0.03 -0.08 0.08 -0.08 0.01 0.13 23 6 -0.02 0.02 -0.01 -0.04 -0.08 0.06 -0.07 0.00 0.16 24 6 -0.03 0.03 -0.01 -0.08 -0.09 0.05 -0.05 -0.01 0.17 25 6 -0.04 0.03 0.01 -0.07 -0.06 0.07 -0.01 -0.01 0.13 26 6 0.02 -0.08 -0.03 -0.03 -0.04 -0.09 0.02 0.04 -0.00 27 6 0.02 -0.02 -0.05 -0.04 -0.06 -0.10 0.02 0.04 -0.01 28 6 -0.01 0.03 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.05 -0.00 -0.01 0.08 0.15 -0.02 -0.02 -0.04 -0.05 30 6 -0.05 -0.06 0.01 0.08 0.15 -0.02 -0.01 -0.03 -0.04 31 6 -0.01 -0.09 -0.00 0.01 0.03 -0.07 0.02 0.02 -0.01 32 1 -0.04 0.40 0.27 -0.04 -0.11 0.06 -0.02 -0.02 -0.04 33 1 0.14 -0.12 -0.09 0.04 0.17 0.05 -0.06 -0.05 -0.00 34 1 0.00 -0.15 -0.06 0.07 0.13 -0.00 0.02 -0.02 -0.04 35 1 0.02 0.09 0.06 -0.01 -0.07 -0.01 0.02 0.08 0.11 36 1 -0.06 -0.04 -0.00 -0.06 -0.09 0.01 0.01 0.11 -0.01 37 1 -0.01 0.03 0.04 -0.02 -0.03 0.11 -0.07 0.02 0.07 38 1 0.01 0.02 0.01 -0.02 -0.08 0.08 -0.12 0.03 0.12 39 1 -0.04 0.03 -0.02 -0.09 -0.11 0.03 -0.04 -0.02 0.20 40 1 -0.05 0.03 0.01 -0.09 -0.05 0.07 0.02 -0.02 0.14 41 1 0.05 -0.01 -0.08 -0.07 -0.12 -0.13 0.03 0.06 0.00 42 1 -0.07 0.02 -0.01 0.14 0.24 0.02 -0.04 -0.08 -0.06 43 1 -0.08 -0.08 0.03 0.13 0.23 0.01 -0.02 -0.05 -0.05 44 1 0.15 -0.08 0.02 0.01 0.06 -0.20 -0.05 -0.05 0.05 45 1 0.21 -0.09 -0.02 -0.11 0.09 -0.12 -0.01 -0.07 0.02 46 1 -0.22 -0.07 -0.03 0.06 -0.08 0.24 -0.09 0.12 -0.42 47 1 -0.23 0.10 0.05 0.06 -0.11 0.19 -0.10 0.11 -0.13 48 1 -0.19 0.02 0.01 0.08 -0.21 0.12 -0.31 0.29 -0.15 13 14 15 A A A Frequencies -- 154.7154 161.3978 176.8512 Red. masses -- 8.7785 7.6639 7.6140 Frc consts -- 0.1238 0.1176 0.1403 IR Inten -- 5.3321 0.8022 1.2265 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 0.00 -0.02 0.07 0.07 0.01 -0.04 -0.02 2 9 0.17 0.31 0.09 0.08 0.25 -0.01 -0.18 0.11 -0.12 3 9 0.11 0.18 0.05 0.08 0.12 0.04 0.01 -0.12 0.25 4 8 -0.02 -0.07 -0.08 -0.02 0.01 -0.04 -0.08 -0.01 -0.08 5 7 -0.04 -0.06 0.02 0.02 -0.01 -0.06 0.14 -0.09 -0.07 6 7 -0.04 -0.01 0.03 -0.00 -0.01 -0.03 0.13 -0.00 -0.02 7 7 -0.08 -0.05 -0.03 0.02 0.03 0.03 0.05 0.10 0.04 8 7 0.04 0.18 0.04 -0.07 -0.16 -0.02 0.01 -0.04 -0.06 9 7 0.02 0.17 0.10 -0.02 -0.21 -0.07 0.08 0.04 -0.05 10 6 -0.06 -0.00 0.00 -0.00 0.01 0.02 0.08 0.11 0.04 11 6 -0.07 -0.09 -0.01 0.04 0.01 -0.02 0.10 -0.02 -0.03 12 6 -0.02 -0.10 0.03 0.00 0.02 -0.05 0.07 -0.01 0.03 13 6 -0.01 -0.04 -0.04 -0.03 0.01 -0.03 -0.09 0.02 -0.00 14 6 -0.02 -0.02 -0.02 -0.01 -0.02 0.02 -0.03 -0.06 -0.05 15 6 -0.03 -0.09 0.07 0.08 -0.12 0.14 0.18 -0.06 -0.06 16 6 -0.01 0.05 0.01 -0.03 0.00 0.04 -0.02 -0.08 -0.06 17 6 0.05 0.09 0.04 -0.07 -0.17 -0.01 0.07 0.08 0.00 18 6 0.06 0.17 0.05 -0.08 -0.22 -0.03 0.05 0.05 -0.03 19 6 -0.01 -0.06 -0.02 0.04 0.06 0.04 -0.03 -0.03 0.03 20 6 0.05 0.10 0.02 -0.06 -0.15 -0.01 0.04 0.05 -0.01 21 6 0.04 -0.00 0.01 -0.02 -0.03 0.00 -0.01 0.03 -0.02 22 6 -0.01 -0.14 -0.03 0.04 0.14 0.05 -0.06 -0.03 0.01 23 6 -0.04 -0.16 -0.05 0.07 0.18 0.08 -0.06 -0.06 0.04 24 6 -0.04 -0.12 -0.05 0.07 0.12 0.08 -0.02 -0.04 0.05 25 6 0.00 0.02 -0.02 0.00 -0.05 0.03 0.04 0.01 0.02 26 6 -0.00 0.00 -0.03 -0.04 0.00 -0.05 -0.17 0.07 0.02 27 6 0.01 0.01 -0.03 -0.04 -0.01 -0.05 -0.15 0.03 0.10 28 6 0.01 -0.01 -0.03 -0.01 0.00 -0.04 -0.05 -0.02 0.11 29 6 -0.08 -0.18 -0.12 -0.04 -0.09 -0.10 0.01 -0.01 0.03 30 6 -0.06 -0.14 -0.10 -0.03 -0.06 -0.10 -0.03 0.03 -0.04 31 6 0.03 0.04 -0.02 -0.00 0.05 -0.06 -0.14 0.07 -0.03 32 1 -0.06 0.04 -0.00 -0.02 0.02 0.05 0.05 0.19 0.09 33 1 -0.08 -0.13 -0.02 0.06 0.02 -0.03 0.10 -0.07 -0.05 34 1 0.02 -0.01 -0.05 -0.02 -0.02 -0.05 -0.05 -0.04 -0.09 35 1 -0.01 -0.02 -0.06 -0.03 -0.07 -0.05 -0.08 -0.14 -0.09 36 1 0.05 0.05 0.04 -0.07 -0.17 -0.01 0.09 0.14 0.03 37 1 0.06 0.03 0.04 -0.06 -0.07 -0.02 -0.00 0.05 -0.04 38 1 -0.01 -0.19 -0.03 0.04 0.21 0.05 -0.10 -0.04 0.00 39 1 -0.07 -0.15 -0.08 0.10 0.16 0.10 -0.02 -0.07 0.07 40 1 -0.00 0.07 -0.02 0.00 -0.12 0.03 0.08 0.02 0.03 41 1 0.03 0.05 -0.01 -0.04 0.01 -0.03 -0.20 0.01 0.15 42 1 -0.13 -0.27 -0.15 -0.04 -0.13 -0.12 0.07 -0.04 0.03 43 1 -0.08 -0.18 -0.12 -0.03 -0.06 -0.12 0.01 0.04 -0.12 44 1 -0.05 -0.11 0.10 0.02 0.03 -0.04 0.10 0.06 0.10 45 1 0.04 -0.15 0.02 0.01 0.02 -0.04 0.14 -0.00 0.04 46 1 -0.08 -0.13 0.17 0.04 -0.11 0.32 0.21 0.03 0.02 47 1 -0.08 -0.03 0.05 0.05 -0.08 0.10 0.22 -0.15 -0.15 48 1 0.06 -0.16 0.05 0.23 -0.23 0.11 0.25 -0.05 -0.06 16 17 18 A A A Frequencies -- 195.4161 206.4784 225.8754 Red. masses -- 4.7212 4.2631 1.4435 Frc consts -- 0.1062 0.1071 0.0434 IR Inten -- 1.1566 3.8547 0.0857 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.03 -0.04 -0.02 -0.03 -0.03 -0.02 0.02 2 9 0.08 0.03 0.16 -0.02 0.05 -0.08 0.01 -0.01 -0.00 3 9 0.02 0.09 0.06 0.00 -0.00 -0.02 -0.01 0.00 -0.04 4 8 -0.02 0.04 0.11 0.01 0.01 -0.02 -0.02 -0.00 0.03 5 7 0.01 0.04 -0.17 0.02 -0.01 0.01 0.00 0.02 -0.03 6 7 -0.07 -0.04 -0.12 0.03 0.01 0.01 -0.01 0.00 -0.02 7 7 0.08 0.07 0.08 0.00 0.01 -0.00 0.02 0.01 0.01 8 7 -0.00 -0.06 -0.02 -0.05 -0.08 0.09 -0.04 -0.05 -0.02 9 7 0.00 0.02 0.01 -0.07 -0.03 0.16 0.02 0.00 0.02 10 6 -0.02 -0.03 0.03 0.02 0.02 0.00 0.00 -0.00 0.00 11 6 0.10 0.11 -0.06 0.01 -0.01 0.00 0.02 0.02 -0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.02 -0.01 0.03 -0.02 13 6 -0.03 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 14 6 -0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 -0.01 -0.02 15 6 0.00 0.03 -0.11 0.05 0.06 -0.13 0.01 0.02 -0.05 16 6 -0.00 -0.07 -0.03 -0.00 -0.10 0.01 -0.04 -0.05 -0.02 17 6 0.02 0.06 0.01 -0.09 0.09 0.06 0.00 0.04 0.03 18 6 0.01 0.02 0.00 -0.09 0.01 0.11 -0.01 0.00 0.01 19 6 -0.01 -0.01 -0.01 0.12 -0.02 -0.04 0.02 -0.02 0.01 20 6 0.01 0.02 0.00 -0.08 -0.01 0.12 0.01 0.01 0.01 21 6 0.00 0.01 0.00 0.04 -0.06 0.14 0.02 0.00 0.02 22 6 -0.00 -0.01 -0.00 0.15 -0.04 0.04 0.01 -0.02 0.01 23 6 -0.01 -0.02 -0.01 0.13 -0.00 -0.06 0.01 -0.03 0.01 24 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.00 0.01 -0.00 -0.11 0.01 0.03 0.01 0.01 0.02 26 6 -0.02 -0.11 -0.00 -0.01 0.03 -0.02 0.02 0.02 0.01 27 6 -0.04 -0.15 -0.01 -0.01 0.04 -0.02 0.03 0.03 0.01 28 6 -0.03 -0.05 0.03 0.00 0.02 -0.03 0.01 0.01 -0.01 29 6 -0.04 -0.04 0.06 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.03 -0.04 0.07 0.01 0.02 -0.05 0.00 -0.00 -0.00 31 6 -0.00 -0.05 0.06 -0.00 0.03 -0.04 0.02 0.01 0.00 32 1 -0.07 -0.09 0.12 0.02 0.04 -0.00 -0.01 -0.02 0.02 33 1 0.18 0.18 -0.09 -0.00 -0.03 -0.00 0.04 0.04 -0.02 34 1 -0.06 0.05 0.11 0.04 0.03 -0.01 -0.05 -0.03 0.01 35 1 -0.03 -0.04 0.02 0.00 -0.04 0.05 -0.01 -0.01 -0.03 36 1 0.02 0.12 0.02 -0.12 0.19 0.06 0.02 0.08 0.05 37 1 0.01 0.01 0.01 0.05 -0.13 0.24 0.02 0.00 0.03 38 1 -0.00 -0.02 -0.00 0.24 -0.08 0.05 0.01 -0.02 0.01 39 1 -0.01 -0.01 -0.01 -0.04 0.05 -0.19 -0.00 -0.01 0.00 40 1 -0.00 0.02 -0.00 -0.20 0.03 0.02 0.01 0.01 0.02 41 1 -0.05 -0.17 -0.02 -0.00 0.04 -0.02 0.04 0.04 0.01 42 1 -0.02 0.01 0.08 0.01 -0.01 -0.06 -0.02 -0.02 -0.02 43 1 -0.02 0.00 0.10 0.01 0.01 -0.06 -0.01 -0.01 -0.00 44 1 0.02 0.13 -0.28 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 -0.12 0.26 -0.12 0.03 -0.03 0.01 -0.02 0.05 -0.01 46 1 0.16 0.18 -0.35 0.22 0.22 -0.39 -0.27 -0.28 0.31 47 1 0.16 -0.15 0.05 0.22 -0.14 -0.00 -0.26 0.29 -0.46 48 1 -0.29 0.10 -0.09 -0.24 0.19 -0.09 0.57 0.05 -0.03 19 20 21 A A A Frequencies -- 232.8625 258.5351 279.1740 Red. masses -- 3.6073 5.7162 7.7667 Frc consts -- 0.1152 0.2251 0.3566 IR Inten -- 1.0882 0.0518 0.8655 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.14 0.00 0.03 -0.04 -0.12 0.11 -0.11 2 9 0.05 -0.02 -0.03 0.02 -0.01 0.07 0.01 -0.07 0.05 3 9 -0.02 0.02 -0.12 -0.06 -0.14 -0.02 0.02 0.04 0.02 4 8 -0.06 -0.02 0.05 -0.07 -0.09 -0.04 -0.11 -0.06 0.01 5 7 0.02 -0.01 0.02 -0.01 -0.07 -0.18 0.00 -0.04 0.04 6 7 0.03 0.01 0.01 -0.09 -0.07 -0.10 0.02 -0.01 0.03 7 7 0.01 0.01 -0.01 -0.00 0.02 0.05 -0.04 -0.01 -0.01 8 7 -0.09 -0.05 -0.05 0.01 0.07 0.01 -0.07 0.23 -0.04 9 7 0.04 0.04 -0.04 0.02 -0.04 0.03 0.16 -0.12 0.12 10 6 0.02 0.02 -0.00 -0.08 -0.01 0.04 -0.00 0.01 -0.01 11 6 0.01 -0.01 0.01 0.04 -0.02 -0.10 -0.04 -0.04 0.02 12 6 0.00 0.01 0.02 -0.03 -0.02 -0.07 -0.00 -0.01 0.02 13 6 -0.03 0.01 0.01 -0.03 -0.02 -0.03 -0.04 0.03 -0.02 14 6 -0.07 -0.01 -0.01 -0.03 -0.01 -0.04 -0.06 0.09 -0.08 15 6 0.12 0.01 -0.03 -0.03 -0.08 0.04 0.14 0.09 -0.07 16 6 -0.12 -0.03 0.00 0.01 0.05 -0.01 -0.09 0.18 -0.06 17 6 0.03 -0.00 0.08 -0.02 -0.01 -0.04 -0.09 -0.02 -0.14 18 6 0.01 -0.01 -0.02 -0.00 0.01 -0.01 -0.04 0.07 -0.06 19 6 -0.05 -0.03 0.02 0.04 0.01 0.03 0.15 -0.06 0.17 20 6 0.05 0.03 -0.04 -0.01 -0.02 0.00 0.02 -0.02 -0.05 21 6 0.01 0.05 -0.04 0.01 -0.04 0.01 0.07 -0.07 -0.03 22 6 -0.05 -0.00 -0.01 0.03 -0.00 0.01 0.08 -0.03 0.03 23 6 -0.06 -0.05 0.02 0.04 0.01 0.03 0.13 -0.04 0.14 24 6 0.00 -0.02 0.03 0.01 -0.01 0.02 0.07 -0.06 0.12 25 6 0.06 0.02 -0.01 -0.01 -0.03 0.02 0.07 -0.08 0.06 26 6 0.05 0.02 -0.01 0.07 0.13 0.06 -0.01 -0.04 -0.02 27 6 0.07 0.06 -0.01 0.18 0.32 0.16 -0.05 -0.14 -0.04 28 6 0.03 0.03 -0.04 0.06 0.10 0.07 -0.02 -0.05 -0.01 29 6 0.01 0.01 -0.04 -0.03 -0.04 0.02 0.00 0.00 0.03 30 6 0.02 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.02 31 6 0.05 0.00 -0.02 0.04 0.07 0.06 -0.01 -0.04 0.00 32 1 0.03 0.03 -0.01 -0.14 0.00 0.14 0.01 0.04 -0.03 33 1 -0.00 -0.02 0.01 0.11 -0.00 -0.15 -0.07 -0.07 0.03 34 1 -0.13 -0.06 0.02 -0.06 -0.04 -0.01 -0.18 -0.05 0.01 35 1 -0.08 -0.05 -0.06 -0.05 -0.04 -0.05 -0.06 0.05 -0.18 36 1 0.10 0.01 0.12 -0.04 -0.04 -0.06 -0.13 -0.12 -0.18 37 1 0.02 0.08 -0.07 0.00 -0.05 0.02 0.07 -0.09 -0.01 38 1 -0.09 -0.00 -0.02 0.02 0.01 0.01 0.01 0.03 0.02 39 1 0.01 -0.03 0.07 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 0.10 0.03 0.00 -0.00 -0.05 0.02 0.16 -0.13 0.07 41 1 0.09 0.07 -0.02 0.22 0.40 0.21 -0.07 -0.18 -0.05 42 1 -0.01 -0.02 -0.05 -0.13 -0.23 -0.07 0.04 0.07 0.06 43 1 0.00 -0.02 -0.02 -0.05 -0.08 -0.02 0.01 0.02 0.03 44 1 0.01 0.03 0.04 -0.03 -0.03 -0.09 0.02 0.03 0.04 45 1 0.01 -0.01 0.02 0.02 0.06 -0.04 -0.02 -0.04 -0.00 46 1 0.40 0.34 -0.26 0.07 0.04 -0.05 0.21 0.21 0.01 47 1 0.40 -0.33 0.17 0.07 -0.17 0.22 0.21 -0.03 -0.16 48 1 -0.25 0.03 -0.03 -0.23 -0.15 0.02 0.21 0.10 -0.06 22 23 24 A A A Frequencies -- 287.8018 295.2205 311.6122 Red. masses -- 5.7795 4.5596 7.0560 Frc consts -- 0.2821 0.2341 0.4037 IR Inten -- 0.3674 0.7149 4.3565 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.08 0.10 -0.04 -0.08 -0.08 0.03 0.01 -0.05 2 9 0.01 -0.02 0.02 0.00 0.01 -0.02 -0.00 0.05 -0.08 3 9 0.01 0.00 0.00 -0.01 0.01 -0.03 -0.04 0.06 -0.10 4 8 -0.01 -0.02 -0.03 -0.04 0.02 0.06 0.03 0.25 0.30 5 7 0.00 -0.07 -0.04 0.01 0.09 0.08 0.11 -0.30 -0.06 6 7 -0.02 -0.05 -0.02 0.05 0.08 0.05 0.13 -0.15 -0.03 7 7 -0.04 0.00 0.01 0.06 -0.00 -0.03 -0.14 0.05 0.02 8 7 0.07 0.18 0.07 -0.02 -0.03 -0.06 0.02 0.00 -0.00 9 7 -0.11 -0.09 -0.08 0.01 -0.09 0.01 0.00 -0.00 0.00 10 6 -0.04 0.00 0.01 0.07 0.01 -0.02 -0.02 0.09 0.02 11 6 -0.02 -0.05 -0.02 0.03 0.07 0.05 -0.05 -0.23 -0.03 12 6 -0.00 -0.03 -0.01 0.00 0.05 0.03 -0.06 0.04 0.01 13 6 -0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.05 0.04 0.06 14 6 -0.00 0.02 0.01 -0.04 -0.03 -0.03 -0.00 0.00 0.01 15 6 0.13 0.12 -0.12 -0.14 -0.16 0.12 -0.08 -0.01 0.03 16 6 0.01 0.04 0.04 -0.04 -0.05 -0.05 0.02 -0.00 -0.01 17 6 0.10 0.10 0.11 0.07 0.25 0.03 0.00 0.01 -0.03 18 6 0.08 0.11 0.04 0.03 0.09 -0.02 0.01 0.00 -0.01 19 6 0.01 0.21 -0.01 0.06 0.08 0.06 0.00 -0.00 0.01 20 6 -0.02 -0.10 -0.03 0.00 -0.04 -0.04 0.01 -0.00 -0.01 21 6 -0.11 -0.16 -0.05 -0.03 -0.10 -0.05 0.00 -0.00 -0.01 22 6 -0.05 0.03 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 23 6 0.03 0.21 -0.01 0.06 0.08 0.05 0.00 -0.00 0.00 24 6 -0.01 0.00 -0.01 0.02 -0.02 0.03 0.00 -0.00 0.00 25 6 -0.07 -0.17 -0.05 -0.01 -0.11 -0.01 0.01 -0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.02 27 6 -0.00 -0.02 -0.01 0.01 0.01 0.00 0.02 -0.01 0.02 28 6 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 31 6 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.02 32 1 -0.05 0.04 0.04 0.10 -0.03 -0.07 -0.04 0.29 0.06 33 1 -0.02 -0.07 -0.04 0.01 0.09 0.07 -0.12 -0.36 -0.05 34 1 0.04 0.05 0.01 -0.10 -0.04 0.03 -0.09 0.19 0.26 35 1 -0.01 0.01 0.01 -0.05 -0.04 -0.04 -0.00 0.02 0.03 36 1 0.13 0.04 0.11 0.09 0.38 0.07 -0.01 0.02 -0.04 37 1 -0.17 -0.24 -0.09 -0.06 -0.17 -0.06 0.00 -0.00 -0.01 38 1 -0.06 0.03 -0.02 -0.05 0.01 -0.01 -0.00 0.01 -0.00 39 1 0.00 -0.01 0.03 0.02 -0.04 0.05 0.01 -0.01 0.01 40 1 -0.12 -0.26 -0.06 0.01 -0.17 -0.01 0.02 -0.00 -0.00 41 1 -0.01 -0.03 -0.01 0.01 0.01 0.01 0.03 0.01 0.03 42 1 0.00 0.00 0.01 0.01 -0.00 -0.01 0.03 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 44 1 0.00 -0.02 -0.01 0.01 0.06 0.03 0.13 0.24 -0.08 45 1 -0.00 -0.02 -0.01 -0.02 0.04 0.03 -0.21 0.12 0.01 46 1 0.10 0.10 -0.07 -0.11 -0.13 0.10 -0.13 -0.08 0.06 47 1 0.10 0.09 -0.39 -0.11 -0.13 0.38 -0.13 0.06 0.04 48 1 0.32 0.29 -0.07 -0.31 -0.35 0.06 -0.04 -0.04 0.02 25 26 27 A A A Frequencies -- 331.9507 344.9386 387.7626 Red. masses -- 7.3956 8.7653 4.7305 Frc consts -- 0.4801 0.6145 0.4191 IR Inten -- 3.5900 4.2559 2.5728 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 0.08 0.07 -0.02 -0.00 -0.01 -0.06 -0.07 2 9 0.02 -0.06 0.11 0.18 -0.22 0.28 -0.02 -0.08 -0.02 3 9 0.05 -0.09 0.13 0.08 -0.08 0.07 0.03 0.06 0.00 4 8 0.33 0.29 -0.17 -0.22 0.15 -0.17 -0.01 -0.02 -0.06 5 7 0.00 -0.05 -0.04 0.05 -0.07 0.08 -0.02 -0.04 -0.09 6 7 -0.01 -0.05 -0.03 0.11 0.00 0.06 -0.07 -0.06 -0.07 7 7 -0.03 0.01 0.02 -0.04 0.01 -0.03 -0.03 -0.00 0.04 8 7 -0.11 0.01 -0.04 0.04 -0.07 -0.02 -0.02 -0.14 -0.03 9 7 0.05 -0.03 0.02 -0.03 0.02 0.00 0.01 0.01 -0.00 10 6 -0.03 -0.00 0.01 0.05 0.06 -0.01 -0.07 -0.03 0.03 11 6 -0.01 -0.04 -0.03 -0.03 -0.07 0.05 -0.00 -0.03 -0.07 12 6 0.02 -0.05 -0.02 -0.06 0.12 0.01 0.03 -0.05 0.08 13 6 0.10 0.00 -0.05 -0.20 0.16 -0.11 0.01 0.06 0.04 14 6 0.08 -0.03 -0.02 -0.13 0.03 -0.02 0.01 0.17 0.11 15 6 -0.10 -0.02 -0.04 0.01 -0.02 0.04 0.07 0.17 0.20 16 6 -0.11 0.01 -0.01 0.04 -0.03 -0.01 0.02 0.02 0.03 17 6 -0.02 0.07 0.05 0.03 -0.02 -0.00 0.02 0.16 0.03 18 6 -0.04 0.02 -0.02 0.02 -0.03 -0.00 -0.02 -0.03 -0.00 19 6 0.02 -0.01 0.06 0.01 -0.00 -0.05 -0.02 -0.03 0.01 20 6 0.01 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.02 -0.02 21 6 0.02 -0.01 -0.06 -0.02 0.00 0.08 0.01 0.01 -0.02 22 6 -0.00 0.00 -0.02 0.02 -0.01 0.03 0.01 0.03 -0.01 23 6 0.02 -0.01 0.04 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 0.00 0.00 25 6 0.04 -0.02 -0.01 -0.06 0.03 0.03 0.03 0.01 -0.01 26 6 -0.00 0.02 -0.04 -0.02 0.06 -0.12 0.03 0.07 0.03 27 6 -0.02 0.05 -0.03 -0.00 0.02 -0.05 -0.03 -0.06 -0.02 28 6 -0.01 0.02 -0.02 0.02 0.01 -0.05 -0.03 -0.09 -0.04 29 6 -0.01 0.02 -0.02 0.02 0.02 -0.07 -0.03 -0.09 -0.04 30 6 -0.03 0.01 -0.00 -0.03 0.05 -0.09 0.05 0.08 0.03 31 6 -0.03 0.00 0.00 0.01 0.02 -0.09 0.06 0.10 0.04 32 1 -0.05 0.03 0.04 0.07 0.13 -0.05 -0.11 -0.02 0.08 33 1 0.00 -0.06 -0.04 -0.09 -0.13 0.07 0.04 -0.03 -0.10 34 1 0.49 0.26 -0.17 -0.10 0.18 -0.14 0.03 -0.05 -0.07 35 1 0.17 0.07 -0.08 -0.26 -0.13 0.06 0.01 0.18 0.15 36 1 0.03 0.09 0.09 0.04 0.00 0.00 0.02 0.30 0.06 37 1 0.02 -0.01 -0.07 -0.01 -0.01 0.11 0.01 0.01 -0.03 38 1 -0.05 0.03 -0.03 0.07 -0.03 0.04 0.00 0.05 -0.01 39 1 0.03 -0.02 0.05 -0.05 0.03 -0.06 0.02 0.01 0.02 40 1 0.09 -0.05 -0.00 -0.11 0.06 0.02 0.05 0.03 -0.00 41 1 0.00 0.07 -0.05 -0.01 0.02 -0.04 -0.04 -0.08 -0.03 42 1 -0.04 0.04 -0.02 0.03 0.02 -0.06 -0.05 -0.14 -0.06 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.13 0.06 0.09 0.03 44 1 -0.01 -0.07 0.03 0.06 0.30 0.08 -0.09 -0.11 0.26 45 1 0.07 -0.11 -0.03 -0.15 0.03 -0.04 0.25 -0.13 0.09 46 1 -0.11 -0.10 -0.17 -0.00 0.02 0.19 0.10 0.25 0.28 47 1 -0.12 0.04 0.08 0.01 -0.04 -0.02 0.11 0.12 0.22 48 1 -0.23 -0.01 -0.04 0.13 -0.09 0.02 0.10 0.09 0.17 28 29 30 A A A Frequencies -- 394.9730 408.5400 408.7381 Red. masses -- 5.8226 3.0977 5.2889 Frc consts -- 0.5352 0.3046 0.5206 IR Inten -- 2.7343 0.6275 4.0697 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.05 0.00 -0.00 0.00 -0.01 -0.01 -0.02 2 9 0.06 0.12 0.05 0.02 -0.01 -0.01 0.09 -0.05 -0.02 3 9 -0.05 -0.10 -0.04 -0.00 -0.02 0.05 -0.01 -0.08 0.22 4 8 0.00 -0.04 -0.04 0.00 -0.03 0.04 0.01 -0.13 0.17 5 7 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.01 0.04 6 7 -0.01 -0.02 0.00 0.01 0.00 0.01 0.01 -0.00 0.03 7 7 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 8 7 -0.01 -0.08 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 9 7 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 10 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.03 -0.03 0.00 -0.01 -0.00 0.01 -0.03 -0.02 0.02 12 6 0.01 0.01 -0.04 -0.00 0.01 -0.03 0.00 0.02 -0.10 13 6 0.02 0.01 0.00 0.02 -0.02 0.00 0.08 -0.06 0.02 14 6 0.01 0.11 0.08 0.01 -0.00 0.00 0.05 0.02 0.03 15 6 0.07 0.14 0.11 0.00 0.00 -0.00 0.02 0.03 0.02 16 6 0.02 0.02 0.03 0.00 0.00 0.01 0.01 0.01 0.02 17 6 0.00 0.11 0.02 -0.01 0.00 0.01 -0.02 0.04 0.03 18 6 -0.02 -0.03 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.03 19 6 -0.02 -0.03 0.01 -0.02 -0.01 0.00 -0.03 -0.01 0.02 20 6 0.00 -0.02 -0.02 0.01 -0.00 -0.01 0.02 -0.03 -0.03 21 6 0.01 0.00 -0.03 -0.09 -0.18 -0.03 0.05 0.08 -0.03 22 6 0.00 0.02 -0.01 0.09 0.19 0.01 -0.04 -0.06 -0.02 23 6 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 24 6 0.02 0.00 0.00 -0.08 -0.18 -0.02 0.06 0.08 0.01 25 6 0.03 0.01 -0.01 0.10 0.18 0.01 -0.00 -0.09 -0.03 26 6 -0.04 -0.09 -0.03 0.01 -0.01 -0.00 0.04 -0.03 -0.01 27 6 0.02 0.03 0.01 -0.01 0.03 -0.02 -0.05 0.10 -0.10 28 6 0.08 0.16 0.07 -0.03 0.02 -0.03 -0.14 0.10 -0.10 29 6 0.12 0.23 0.11 -0.03 0.02 -0.05 -0.11 0.09 -0.19 30 6 -0.12 -0.23 -0.09 -0.00 0.03 -0.01 -0.03 0.09 -0.04 31 6 -0.12 -0.23 -0.09 0.02 0.01 -0.01 0.08 0.01 -0.05 32 1 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.03 33 1 -0.04 -0.04 0.00 -0.02 -0.01 0.01 -0.06 -0.04 0.04 34 1 0.04 -0.02 -0.03 -0.04 -0.03 0.04 -0.16 -0.14 0.14 35 1 0.03 0.14 0.11 0.02 0.00 0.00 0.08 0.05 0.03 36 1 -0.00 0.20 0.04 -0.01 0.04 0.01 -0.04 0.06 0.01 37 1 0.01 0.01 -0.04 -0.20 -0.40 -0.05 0.10 0.19 -0.05 38 1 0.00 0.05 -0.01 0.18 0.39 0.03 -0.09 -0.12 -0.03 39 1 0.02 0.01 0.02 -0.19 -0.40 -0.03 0.12 0.18 0.05 40 1 0.06 0.03 -0.01 0.21 0.38 0.03 -0.02 -0.16 -0.03 41 1 0.01 0.00 -0.00 0.02 0.04 -0.06 0.06 0.14 -0.24 42 1 0.20 0.39 0.18 -0.05 0.01 -0.05 -0.17 0.08 -0.21 43 1 -0.16 -0.30 -0.12 -0.02 0.03 0.03 -0.10 0.10 0.10 44 1 0.04 0.01 -0.10 0.03 0.01 -0.10 0.11 0.03 -0.35 45 1 -0.07 0.03 -0.04 -0.07 0.05 -0.03 -0.26 0.16 -0.10 46 1 0.09 0.19 0.16 0.00 -0.01 -0.02 0.02 0.02 -0.00 47 1 0.09 0.09 0.07 -0.00 0.01 -0.01 0.01 0.04 0.02 48 1 0.11 0.12 0.11 -0.00 0.01 -0.00 0.01 0.06 0.03 31 32 33 A A A Frequencies -- 417.4536 437.7559 450.2418 Red. masses -- 2.5610 5.2979 10.8945 Frc consts -- 0.2630 0.5982 1.3012 IR Inten -- 3.4187 1.2703 1.9278 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.00 0.00 0.02 -0.06 0.01 -0.01 0.00 2 9 0.07 -0.03 -0.01 0.01 -0.01 0.03 -0.29 0.06 0.22 3 9 -0.02 -0.02 0.04 0.02 0.01 -0.05 0.37 -0.15 -0.13 4 8 -0.02 0.05 0.11 -0.06 0.03 -0.02 -0.02 -0.05 0.21 5 7 -0.02 0.02 -0.07 0.00 0.02 -0.00 -0.00 -0.00 -0.01 6 7 -0.05 -0.00 -0.06 0.01 0.02 -0.00 -0.01 -0.01 -0.01 7 7 0.04 0.01 0.04 0.03 0.01 0.00 -0.00 -0.00 0.00 8 7 0.01 0.03 -0.00 0.01 0.08 0.23 -0.01 -0.01 0.00 9 7 -0.01 -0.01 0.00 0.03 0.06 -0.05 -0.01 -0.00 -0.00 10 6 -0.02 -0.03 0.02 0.02 0.00 0.00 -0.01 -0.01 0.00 11 6 0.04 0.04 -0.05 0.02 0.02 0.00 -0.00 0.00 -0.00 12 6 0.03 -0.09 0.17 -0.02 -0.00 0.06 0.02 -0.03 -0.00 13 6 -0.03 0.02 0.03 -0.08 0.01 0.00 0.05 -0.01 -0.01 14 6 -0.02 -0.02 -0.02 0.00 -0.12 0.05 0.02 0.02 -0.01 15 6 -0.02 -0.03 -0.02 -0.02 -0.05 -0.08 -0.00 0.01 0.01 16 6 -0.01 -0.01 -0.01 0.06 -0.05 0.09 -0.00 0.02 -0.00 17 6 0.00 -0.04 -0.02 -0.13 0.09 0.09 0.01 -0.00 0.01 18 6 0.01 0.02 -0.00 -0.10 -0.02 0.14 0.00 0.00 0.01 19 6 0.02 0.02 -0.00 -0.16 -0.11 0.06 0.00 0.01 -0.00 20 6 0.00 0.02 0.01 0.02 -0.18 -0.10 0.01 0.01 0.01 21 6 -0.01 -0.01 0.01 0.06 0.00 -0.12 0.00 -0.00 0.01 22 6 -0.00 -0.01 0.01 0.01 0.10 -0.05 -0.00 -0.01 0.00 23 6 0.01 0.01 -0.00 -0.05 -0.05 -0.00 -0.00 0.00 -0.00 24 6 -0.01 -0.01 -0.00 0.12 0.05 0.02 -0.00 -0.01 -0.00 25 6 -0.01 0.00 0.01 0.13 -0.05 -0.08 0.00 -0.00 0.00 26 6 0.01 0.02 0.01 -0.04 0.00 -0.02 -0.05 0.07 -0.06 27 6 -0.05 -0.01 -0.04 0.00 0.01 0.02 -0.07 0.12 -0.23 28 6 -0.03 0.05 -0.02 0.03 -0.02 0.00 0.22 0.01 -0.29 29 6 0.02 0.10 -0.05 0.02 -0.03 -0.01 0.03 0.02 -0.06 30 6 -0.04 -0.04 -0.08 0.02 0.02 -0.03 -0.01 -0.05 0.08 31 6 0.02 -0.02 -0.06 -0.02 0.01 -0.02 -0.24 0.08 0.14 32 1 -0.04 -0.08 0.06 0.02 -0.01 0.00 -0.01 -0.02 0.00 33 1 0.11 0.09 -0.07 0.03 0.04 0.00 0.00 0.01 -0.00 34 1 -0.10 -0.01 0.07 0.10 0.23 0.08 -0.30 -0.16 0.13 35 1 -0.03 -0.04 -0.02 -0.06 -0.18 0.11 0.03 0.02 -0.01 36 1 0.00 -0.07 -0.03 -0.26 0.09 0.02 0.00 0.00 0.00 37 1 -0.01 -0.02 0.01 0.08 0.13 -0.22 -0.00 -0.00 0.00 38 1 -0.00 -0.03 0.00 0.02 0.25 -0.05 -0.00 -0.02 0.00 39 1 -0.02 -0.03 -0.01 0.21 0.15 0.12 -0.00 -0.01 0.00 40 1 -0.02 -0.01 0.00 0.23 0.02 -0.07 -0.00 -0.01 -0.00 41 1 -0.04 -0.06 -0.10 -0.01 0.03 0.06 -0.15 0.08 -0.12 42 1 0.06 0.14 -0.03 0.04 -0.05 -0.01 -0.27 0.18 -0.05 43 1 -0.08 -0.09 -0.07 0.06 0.05 -0.06 0.05 -0.06 -0.07 44 1 -0.19 -0.17 0.57 -0.06 0.00 0.18 -0.02 -0.05 0.07 45 1 0.49 -0.30 0.17 0.11 -0.06 0.06 0.08 -0.09 -0.01 46 1 -0.03 -0.04 -0.02 -0.05 -0.12 -0.16 -0.00 0.00 0.01 47 1 -0.03 -0.02 -0.02 -0.06 -0.02 -0.19 -0.00 0.02 0.02 48 1 -0.02 -0.03 -0.02 0.00 0.11 -0.03 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 472.1606 483.7354 539.7065 Red. masses -- 5.5857 3.3097 6.5178 Frc consts -- 0.7337 0.4563 1.1186 IR Inten -- 3.0457 3.2910 12.8570 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.06 -0.01 0.01 -0.00 0.13 -0.04 0.06 2 9 0.02 0.00 0.02 -0.02 -0.04 -0.01 -0.00 0.02 -0.04 3 9 0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.03 -0.02 0.01 4 8 -0.01 0.00 -0.03 -0.01 -0.03 -0.04 -0.02 -0.01 -0.05 5 7 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 8 7 -0.03 -0.11 0.09 -0.02 -0.02 0.04 0.02 -0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.01 -0.02 0.20 -0.12 0.15 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 12 6 -0.00 0.00 0.01 -0.02 0.05 -0.02 -0.02 0.02 0.03 13 6 -0.03 -0.00 0.02 0.02 0.02 0.02 -0.03 -0.00 0.04 14 6 0.01 -0.03 0.10 0.03 -0.02 -0.01 -0.04 -0.02 0.03 15 6 0.01 0.04 0.03 -0.01 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.02 -0.09 0.05 0.01 -0.02 0.01 0.02 -0.06 -0.00 17 6 -0.12 -0.09 -0.00 -0.04 -0.01 0.02 -0.07 -0.01 0.06 18 6 -0.05 0.03 0.10 -0.02 0.00 0.04 -0.10 0.05 -0.04 19 6 0.07 0.29 0.08 -0.00 0.05 0.02 0.14 -0.07 0.19 20 6 0.18 0.23 -0.02 0.04 0.03 -0.00 -0.15 0.09 -0.14 21 6 0.06 0.04 -0.06 0.02 0.01 -0.02 -0.09 0.06 -0.18 22 6 -0.09 -0.15 -0.05 -0.01 -0.02 -0.01 -0.05 0.04 -0.20 23 6 0.02 0.06 0.00 -0.00 0.01 -0.00 0.06 -0.04 0.04 24 6 -0.02 -0.19 -0.02 0.01 -0.03 -0.00 -0.15 0.07 -0.04 25 6 0.10 0.01 -0.05 0.03 -0.00 -0.01 -0.16 0.10 -0.06 26 6 -0.05 -0.05 -0.02 0.10 0.18 0.08 0.03 -0.02 0.05 27 6 0.01 0.05 0.02 -0.07 -0.13 -0.05 -0.01 0.01 -0.04 28 6 0.00 -0.02 -0.01 0.04 0.07 0.04 -0.00 0.02 -0.05 29 6 -0.00 -0.03 -0.02 0.04 0.07 0.04 -0.02 0.03 -0.02 30 6 0.04 0.05 0.00 -0.08 -0.14 -0.06 0.02 -0.04 0.06 31 6 -0.03 -0.05 -0.04 0.11 0.20 0.09 0.04 -0.03 0.06 32 1 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.02 34 1 0.10 0.10 0.02 -0.02 -0.10 -0.07 0.28 0.35 0.15 35 1 -0.02 -0.04 0.16 0.02 -0.04 -0.01 -0.06 -0.03 0.07 36 1 -0.20 -0.05 -0.04 -0.06 -0.00 0.01 -0.06 -0.05 0.05 37 1 -0.03 -0.09 -0.13 0.00 -0.01 -0.03 -0.05 0.06 -0.11 38 1 -0.22 -0.36 -0.07 -0.03 -0.05 -0.01 -0.21 0.12 -0.22 39 1 -0.11 -0.42 0.02 -0.00 -0.07 0.01 -0.21 0.11 -0.21 40 1 0.06 -0.13 -0.05 0.03 -0.02 -0.01 -0.11 0.06 -0.06 41 1 0.06 0.14 0.07 -0.23 -0.44 -0.19 0.03 0.01 -0.11 42 1 0.01 -0.03 -0.02 -0.00 -0.02 -0.00 -0.10 0.07 -0.02 43 1 0.10 0.16 0.03 -0.26 -0.49 -0.22 -0.03 -0.06 0.13 44 1 -0.01 0.01 0.02 0.06 0.08 -0.19 -0.00 0.03 -0.01 45 1 0.01 -0.00 0.01 -0.18 0.17 -0.01 -0.04 0.08 0.05 46 1 0.01 0.03 0.00 -0.03 -0.07 -0.05 0.01 0.03 0.03 47 1 0.01 0.03 -0.04 -0.03 -0.01 0.04 0.01 -0.03 -0.03 48 1 0.04 0.12 0.06 -0.06 -0.04 -0.01 0.02 0.02 0.02 37 38 39 A A A Frequencies -- 548.0294 565.9297 570.7823 Red. masses -- 4.2292 6.1546 4.3813 Frc consts -- 0.7484 1.1614 0.8410 IR Inten -- 14.4776 5.6363 6.9100 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.04 -0.03 0.00 -0.01 -0.01 0.02 -0.03 0.01 2 9 0.00 0.05 -0.11 0.00 0.00 -0.00 -0.00 0.02 -0.03 3 9 0.07 -0.04 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.02 4 8 -0.05 0.03 -0.13 -0.01 -0.00 -0.00 -0.02 0.02 -0.01 5 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 7 7 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.03 0.02 -0.02 0.00 0.02 0.03 -0.02 0.02 0.00 9 7 -0.04 0.04 -0.04 -0.10 -0.04 0.10 -0.03 -0.09 -0.06 10 6 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 12 6 -0.05 0.07 0.08 -0.00 -0.00 0.00 -0.00 0.01 0.01 13 6 -0.07 0.01 0.08 -0.01 -0.00 0.00 0.00 0.03 -0.03 14 6 -0.09 -0.02 0.03 -0.00 -0.02 0.01 0.00 0.03 -0.08 15 6 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.03 -0.04 16 6 -0.03 -0.08 -0.01 0.01 0.02 0.02 0.02 0.10 -0.01 17 6 0.02 -0.01 -0.05 -0.01 0.04 0.03 0.01 0.05 0.03 18 6 0.04 0.01 -0.00 -0.03 -0.05 -0.00 -0.03 -0.08 -0.01 19 6 -0.05 -0.02 -0.06 0.37 0.08 -0.35 -0.00 0.30 0.17 20 6 0.04 -0.02 0.04 0.01 -0.11 -0.10 -0.09 -0.13 0.04 21 6 0.01 -0.03 0.05 0.07 0.04 -0.07 0.02 0.07 0.06 22 6 0.02 0.00 0.06 -0.12 0.00 0.15 0.03 -0.06 -0.06 23 6 -0.01 0.03 -0.01 -0.15 -0.10 0.10 -0.07 -0.21 -0.07 24 6 0.04 -0.01 0.01 -0.15 0.02 0.13 0.05 -0.06 -0.06 25 6 0.04 -0.04 0.02 0.07 0.05 -0.07 0.02 0.08 0.05 26 6 0.08 -0.06 0.11 -0.00 -0.01 0.00 0.05 0.01 0.00 27 6 0.01 0.03 -0.09 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 28 6 -0.03 0.03 -0.12 0.00 0.01 -0.00 -0.03 -0.04 -0.03 29 6 -0.07 0.07 -0.03 -0.00 0.00 -0.00 -0.03 0.02 0.03 30 6 0.04 -0.10 0.18 0.00 -0.00 0.01 -0.02 -0.02 0.05 31 6 0.08 -0.12 0.13 0.01 0.00 0.01 0.00 -0.05 0.02 32 1 -0.00 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 34 1 0.36 0.37 0.07 0.06 0.11 0.05 -0.09 -0.07 -0.06 35 1 -0.12 -0.04 0.05 -0.01 -0.02 0.01 -0.00 0.01 -0.10 36 1 0.03 -0.05 -0.05 -0.03 0.04 0.02 0.02 0.09 0.05 37 1 -0.01 -0.05 0.03 0.14 0.30 -0.21 0.20 0.37 0.14 38 1 0.05 -0.03 0.06 -0.16 0.26 0.15 0.26 0.19 -0.02 39 1 0.05 -0.04 0.06 -0.02 0.16 0.28 0.17 0.23 -0.09 40 1 0.00 -0.05 0.01 0.31 0.18 -0.03 0.11 0.43 0.07 41 1 0.12 0.07 -0.24 -0.00 -0.01 -0.01 0.08 0.04 -0.02 42 1 -0.26 0.23 -0.00 -0.02 -0.01 -0.01 -0.02 0.13 0.07 43 1 -0.06 -0.10 0.38 -0.01 -0.02 0.01 -0.01 0.03 0.12 44 1 -0.02 0.09 0.03 -0.01 -0.00 0.01 -0.02 0.02 0.06 45 1 -0.07 0.15 0.11 0.00 0.00 0.01 0.04 -0.04 -0.00 46 1 0.02 0.06 0.06 -0.00 -0.02 -0.03 -0.01 -0.04 -0.02 47 1 0.02 -0.06 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 48 1 0.04 -0.00 0.01 -0.00 0.02 -0.00 -0.02 -0.09 -0.06 40 41 42 A A A Frequencies -- 579.9960 589.8066 600.7789 Red. masses -- 2.8775 4.7775 1.4122 Frc consts -- 0.5703 0.9792 0.3003 IR Inten -- 6.6561 4.4696 153.7593 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.10 -0.05 0.00 -0.01 0.00 0.01 2 9 -0.01 -0.01 -0.02 -0.02 0.04 -0.07 -0.01 -0.00 0.02 3 9 -0.02 -0.04 -0.01 0.00 -0.03 0.06 -0.00 0.02 0.01 4 8 0.01 0.04 0.04 -0.05 0.08 0.02 -0.02 -0.06 0.03 5 7 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 6 7 0.01 0.04 0.03 0.00 0.01 0.02 -0.00 -0.00 0.00 7 7 0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 7 0.03 0.00 -0.02 -0.12 -0.04 0.05 -0.00 -0.01 -0.01 9 7 -0.01 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 0.00 -0.01 10 6 0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.03 0.03 -0.01 0.01 0.02 -0.00 -0.00 -0.00 12 6 0.02 -0.09 -0.07 0.03 -0.06 -0.07 0.02 -0.03 -0.02 13 6 -0.04 -0.07 -0.06 -0.00 0.05 -0.16 0.03 0.00 -0.01 14 6 -0.09 0.00 0.04 -0.03 0.08 -0.15 -0.01 0.03 -0.04 15 6 0.00 0.05 0.03 -0.00 -0.02 -0.05 -0.01 -0.00 -0.00 16 6 -0.01 -0.03 0.01 0.01 0.18 -0.01 0.00 -0.02 -0.03 17 6 0.02 0.01 -0.03 -0.09 0.01 0.11 0.00 0.00 0.00 18 6 0.02 -0.00 -0.02 -0.10 -0.07 0.06 -0.01 -0.02 -0.01 19 6 -0.01 0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.01 -0.00 20 6 -0.02 -0.03 0.01 0.07 0.07 -0.01 0.01 0.00 0.01 21 6 -0.01 0.01 0.02 0.05 -0.02 -0.01 0.01 -0.00 0.01 22 6 0.01 -0.01 -0.01 -0.01 -0.02 0.05 0.01 -0.01 0.01 23 6 -0.01 -0.04 -0.02 0.03 0.10 0.03 0.00 0.00 -0.00 24 6 0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 25 6 0.00 0.01 0.02 0.03 -0.02 -0.03 0.01 -0.00 0.00 26 6 -0.05 -0.13 -0.06 0.10 -0.03 -0.07 0.03 0.07 0.00 27 6 -0.00 -0.04 -0.02 0.11 -0.05 -0.03 0.01 0.00 0.01 28 6 0.11 0.20 0.09 -0.00 0.01 0.01 -0.04 -0.08 -0.02 29 6 -0.04 -0.05 -0.01 -0.09 0.00 0.10 0.02 0.02 0.02 30 6 0.00 0.02 0.02 -0.07 -0.01 0.11 -0.03 -0.00 -0.04 31 6 0.06 0.10 0.05 0.03 -0.03 0.05 -0.02 0.02 -0.03 32 1 0.04 -0.02 -0.03 0.02 -0.00 -0.02 -0.00 0.01 0.00 33 1 -0.01 0.06 0.06 -0.02 0.02 0.04 -0.00 -0.01 -0.01 34 1 0.20 0.46 0.25 -0.17 0.05 -0.01 0.37 0.75 0.44 35 1 -0.08 0.02 0.07 -0.03 0.06 -0.18 -0.01 0.03 -0.03 36 1 0.04 -0.01 -0.02 -0.17 0.24 0.11 0.01 0.02 0.01 37 1 0.03 0.06 0.04 -0.06 -0.20 -0.06 0.00 -0.02 0.01 38 1 0.06 0.04 -0.00 -0.13 -0.21 0.03 0.01 -0.03 0.01 39 1 0.04 0.05 -0.02 -0.08 -0.21 0.06 0.00 -0.02 0.01 40 1 0.00 0.07 0.02 -0.03 -0.20 -0.05 -0.01 -0.01 -0.00 41 1 -0.09 -0.20 -0.09 0.13 -0.05 -0.06 0.02 0.04 0.05 42 1 -0.23 -0.39 -0.16 -0.16 0.02 0.09 0.12 0.11 0.07 43 1 -0.11 -0.18 -0.06 -0.11 -0.02 0.17 0.01 0.04 -0.06 44 1 -0.03 -0.10 0.06 -0.05 -0.04 0.19 0.01 -0.05 -0.04 45 1 0.10 -0.21 -0.09 0.19 -0.30 -0.13 -0.01 -0.01 -0.02 46 1 0.05 0.14 0.10 0.00 0.02 0.05 -0.00 0.03 0.07 47 1 0.06 -0.05 -0.08 0.01 -0.02 0.02 -0.00 0.00 0.04 48 1 0.09 0.09 0.05 0.01 -0.16 -0.09 -0.01 -0.08 -0.02 43 44 45 A A A Frequencies -- 632.2329 648.4786 658.4797 Red. masses -- 4.0188 5.5150 5.3002 Frc consts -- 0.9465 1.3664 1.3540 IR Inten -- 2.0015 4.3600 7.8424 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 -0.00 0.14 -0.03 -0.00 -0.10 0.02 0.03 2 9 0.01 -0.01 0.01 0.00 -0.02 0.05 -0.00 0.02 -0.03 3 9 -0.01 0.00 -0.02 -0.04 0.01 -0.04 0.02 -0.04 0.01 4 8 -0.03 -0.03 -0.01 0.07 -0.06 -0.04 -0.10 -0.06 0.00 5 7 -0.01 0.01 0.01 -0.03 0.06 0.04 -0.05 0.12 0.09 6 7 0.01 -0.01 -0.01 0.01 -0.05 -0.05 0.04 -0.10 -0.07 7 7 0.00 0.01 0.01 -0.02 0.03 0.03 -0.04 0.05 0.05 8 7 0.05 -0.03 -0.02 -0.15 0.06 -0.03 0.08 -0.06 0.00 9 7 0.01 0.00 0.01 -0.03 0.02 -0.04 0.03 -0.01 0.00 10 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 11 6 0.01 -0.01 -0.01 0.03 -0.05 -0.06 0.04 -0.11 -0.09 12 6 -0.03 0.04 0.06 -0.02 0.08 0.10 -0.00 0.09 0.06 13 6 -0.03 -0.02 0.05 0.04 -0.01 0.12 0.05 0.11 -0.04 14 6 0.06 -0.08 0.03 -0.03 0.07 -0.10 0.18 0.02 -0.02 15 6 0.00 -0.07 -0.08 -0.01 -0.01 -0.02 0.02 -0.02 -0.02 16 6 0.12 0.29 0.12 -0.13 0.04 -0.10 0.11 -0.05 -0.02 17 6 0.05 0.06 -0.02 -0.06 -0.01 0.06 0.03 -0.02 -0.03 18 6 -0.03 -0.21 -0.09 -0.07 -0.01 -0.00 0.04 0.05 0.02 19 6 0.02 -0.03 -0.02 -0.07 0.04 0.03 -0.03 0.01 0.07 20 6 0.00 0.05 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.03 21 6 -0.04 0.07 0.01 0.12 -0.05 0.04 0.07 -0.05 -0.01 22 6 -0.03 -0.02 -0.05 0.06 -0.04 0.11 0.02 -0.01 0.07 23 6 0.04 0.06 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.02 24 6 0.01 -0.04 -0.00 -0.03 0.01 0.01 -0.10 0.06 -0.03 25 6 0.01 0.03 0.06 0.01 0.00 -0.05 -0.04 0.02 -0.13 26 6 -0.05 -0.03 0.04 -0.09 -0.03 0.08 0.06 -0.00 -0.08 27 6 -0.06 0.01 -0.00 -0.15 0.00 -0.00 0.07 -0.10 -0.04 28 6 0.03 0.06 0.01 0.07 0.15 0.06 0.08 0.12 0.06 29 6 0.02 -0.02 -0.05 0.05 -0.07 -0.13 -0.11 -0.06 0.06 30 6 0.06 -0.00 0.00 0.15 0.02 -0.01 -0.07 0.12 0.04 31 6 -0.00 -0.02 0.00 -0.04 -0.07 -0.03 -0.05 -0.07 -0.06 32 1 0.00 0.00 0.01 -0.02 0.01 0.02 -0.02 0.02 0.01 33 1 0.03 -0.03 -0.03 0.08 -0.16 -0.15 0.12 -0.32 -0.25 34 1 0.18 0.22 0.13 0.25 0.11 0.06 -0.07 0.16 0.10 35 1 0.05 -0.11 -0.04 0.05 0.15 -0.21 0.12 -0.05 0.02 36 1 0.19 0.48 0.15 -0.14 0.10 0.04 0.08 -0.17 -0.03 37 1 -0.10 -0.09 0.03 0.10 -0.07 0.03 0.08 -0.00 -0.05 38 1 -0.11 -0.21 -0.07 0.07 -0.05 0.11 0.01 0.05 0.07 39 1 -0.08 -0.20 -0.05 -0.01 0.00 0.05 -0.08 0.09 -0.01 40 1 -0.08 -0.09 0.04 0.02 -0.01 -0.05 -0.01 0.04 -0.12 41 1 -0.07 -0.02 -0.02 -0.19 -0.08 -0.04 0.02 -0.18 -0.06 42 1 -0.03 -0.09 -0.09 -0.02 -0.26 -0.21 -0.18 -0.20 -0.01 43 1 0.04 -0.02 0.00 0.16 0.03 -0.03 -0.06 0.14 0.05 44 1 -0.02 0.04 0.03 0.03 0.04 -0.11 -0.06 0.07 0.18 45 1 -0.03 0.11 0.09 -0.15 0.26 0.14 0.06 -0.04 0.03 46 1 -0.03 -0.17 -0.24 0.00 0.05 0.10 -0.08 -0.20 -0.11 47 1 -0.06 -0.01 -0.16 0.02 -0.01 0.10 -0.09 0.17 0.16 48 1 -0.04 0.13 -0.03 -0.02 -0.20 -0.08 -0.11 -0.09 -0.04 46 47 48 A A A Frequencies -- 660.5738 682.3221 701.4726 Red. masses -- 6.4797 4.0164 3.8335 Frc consts -- 1.6659 1.1017 1.1114 IR Inten -- 2.3462 23.2682 15.6143 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.01 0.02 -0.00 -0.02 0.01 0.00 -0.00 2 9 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 4 8 -0.01 -0.03 -0.01 0.04 0.03 0.02 0.01 0.00 0.00 5 7 -0.04 0.08 0.07 -0.11 0.17 0.16 -0.05 0.08 0.07 6 7 0.02 -0.07 -0.05 0.08 -0.06 -0.07 0.09 -0.18 -0.16 7 7 -0.03 0.04 0.04 -0.01 0.14 0.09 0.10 -0.17 -0.15 8 7 -0.05 0.03 0.04 0.00 0.02 -0.00 0.00 0.01 0.00 9 7 -0.03 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.01 0.01 0.05 -0.01 -0.03 -0.08 0.21 0.16 11 6 0.03 -0.07 -0.06 0.10 -0.14 -0.10 -0.01 0.07 0.06 12 6 -0.00 0.05 0.04 -0.06 -0.07 -0.05 -0.03 -0.02 0.01 13 6 0.05 0.05 -0.00 -0.02 -0.07 -0.03 -0.00 -0.02 -0.01 14 6 0.05 0.05 -0.05 -0.11 -0.04 0.05 -0.02 -0.01 0.01 15 6 0.00 0.01 0.00 -0.01 0.01 0.02 -0.00 0.00 0.01 16 6 -0.04 -0.10 -0.07 -0.03 0.03 0.04 -0.01 -0.00 0.01 17 6 -0.05 0.01 0.05 0.01 0.00 -0.01 0.00 0.00 -0.00 18 6 -0.03 0.03 0.03 -0.00 -0.03 -0.02 -0.00 -0.02 -0.01 19 6 0.12 -0.04 -0.18 -0.01 0.00 0.01 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.25 0.12 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 22 6 -0.09 0.07 -0.23 0.00 -0.01 0.01 -0.00 -0.00 0.00 23 6 0.04 -0.02 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 24 6 0.25 -0.13 0.06 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.09 -0.08 0.28 -0.00 0.01 -0.01 0.00 0.00 -0.00 26 6 0.02 0.00 -0.03 -0.03 -0.07 -0.03 -0.01 -0.02 -0.02 27 6 0.02 -0.05 -0.02 0.04 0.05 0.03 0.01 0.00 0.00 28 6 0.05 0.08 0.04 -0.06 -0.11 -0.04 -0.01 -0.02 -0.01 29 6 -0.04 -0.04 0.01 0.03 0.06 0.03 -0.00 0.01 0.01 30 6 -0.02 0.07 0.01 -0.04 -0.05 -0.03 -0.02 0.00 -0.01 31 6 -0.04 -0.05 -0.04 0.06 0.12 0.05 0.01 0.03 0.00 32 1 -0.01 0.01 0.01 0.10 -0.11 -0.10 -0.27 0.60 0.50 33 1 0.09 -0.22 -0.18 0.28 -0.45 -0.38 -0.06 0.22 0.15 34 1 0.00 0.06 0.04 -0.05 -0.14 -0.07 -0.01 -0.04 -0.02 35 1 0.05 0.05 -0.05 -0.09 -0.01 0.05 -0.02 -0.00 0.01 36 1 -0.15 -0.13 -0.04 0.02 0.09 0.02 0.01 0.03 0.01 37 1 -0.23 0.12 0.04 0.01 -0.01 0.01 0.00 -0.00 0.00 38 1 -0.03 0.06 -0.22 -0.00 -0.03 0.01 -0.01 -0.02 0.00 39 1 0.24 -0.10 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 40 1 0.04 -0.04 0.27 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 41 1 -0.02 -0.11 -0.03 0.08 0.15 0.07 0.03 0.03 0.02 42 1 -0.08 -0.14 -0.03 0.08 0.12 0.06 0.01 0.01 0.01 43 1 -0.00 0.09 0.01 -0.07 -0.13 -0.07 -0.03 -0.02 -0.02 44 1 -0.02 0.03 0.04 -0.12 -0.14 -0.05 -0.04 -0.04 -0.00 45 1 -0.01 0.01 0.02 -0.11 -0.13 -0.07 -0.06 -0.04 -0.00 46 1 -0.03 -0.02 0.05 0.06 0.12 0.03 0.01 0.03 0.01 47 1 -0.02 0.06 0.14 0.06 -0.12 -0.15 0.01 -0.03 -0.03 48 1 -0.04 -0.14 -0.04 0.08 0.13 0.05 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 707.5178 722.2578 732.8258 Red. masses -- 5.4929 4.7327 4.6828 Frc consts -- 1.6200 1.4546 1.4817 IR Inten -- 16.0605 11.4260 15.9722 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.00 -0.05 0.01 0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 -0.04 -0.00 0.04 -0.03 0.03 0.04 3 9 -0.05 0.02 0.01 -0.11 0.04 0.04 -0.07 0.02 0.03 4 8 -0.04 0.01 -0.00 -0.09 0.03 0.00 0.02 0.05 0.02 5 7 -0.01 0.02 0.02 0.00 0.03 0.02 -0.05 0.02 0.04 6 7 0.02 -0.02 -0.01 0.00 -0.03 0.00 0.04 0.00 -0.02 7 7 0.00 -0.01 -0.01 -0.02 -0.01 -0.00 0.04 0.03 -0.00 8 7 -0.08 -0.25 -0.06 0.05 0.04 0.04 0.05 -0.04 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 10 6 -0.00 0.02 0.01 -0.02 -0.00 0.01 0.03 0.02 -0.00 11 6 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.04 -0.01 0.01 12 6 0.00 -0.01 -0.03 0.06 0.01 -0.08 -0.05 -0.15 -0.12 13 6 -0.01 0.00 -0.04 0.02 0.07 -0.09 -0.01 -0.03 -0.08 14 6 0.05 -0.00 -0.02 0.13 0.08 -0.09 -0.13 -0.01 -0.00 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.01 0.01 16 6 0.07 0.24 0.07 0.06 -0.12 -0.08 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.00 0.01 0.06 0.03 0.01 0.02 0.00 18 6 0.07 0.29 0.11 -0.02 -0.06 0.01 0.02 0.00 0.03 19 6 0.03 0.02 -0.02 -0.00 -0.03 0.00 0.01 -0.02 0.01 20 6 0.05 0.09 0.01 -0.03 -0.08 -0.00 -0.00 -0.03 0.01 21 6 -0.07 -0.11 -0.03 0.02 0.06 0.00 -0.01 0.02 -0.00 22 6 0.03 0.09 -0.02 -0.03 -0.05 -0.01 -0.03 -0.01 -0.01 23 6 -0.07 -0.13 -0.01 0.04 0.09 0.01 0.01 0.04 -0.00 24 6 0.07 0.06 0.02 -0.03 -0.05 -0.01 -0.02 -0.01 -0.02 25 6 -0.03 -0.12 0.00 0.03 0.06 -0.01 0.01 0.02 -0.02 26 6 -0.04 -0.04 0.02 -0.08 -0.11 -0.02 0.16 0.27 0.11 27 6 -0.05 0.05 0.00 -0.07 0.08 -0.00 -0.04 -0.04 -0.04 28 6 -0.03 -0.01 -0.01 -0.06 -0.01 -0.02 0.02 0.08 0.03 29 6 0.07 0.01 -0.06 0.13 0.02 -0.10 0.02 -0.08 -0.10 30 6 0.11 -0.09 0.02 0.21 -0.17 0.05 0.14 -0.02 0.04 31 6 0.03 0.02 0.06 0.06 0.04 0.12 -0.10 -0.20 -0.04 32 1 -0.01 0.04 0.03 -0.02 0.02 0.01 0.03 0.01 0.00 33 1 0.01 -0.02 -0.01 -0.03 -0.05 -0.01 0.09 -0.03 -0.04 34 1 0.07 0.22 0.11 -0.20 0.02 -0.02 -0.11 -0.10 -0.06 35 1 0.04 -0.03 -0.08 0.09 0.04 -0.04 -0.16 -0.01 0.09 36 1 -0.11 -0.35 -0.11 -0.05 -0.30 -0.08 -0.01 -0.18 -0.06 37 1 -0.02 0.01 -0.03 0.03 0.10 -0.01 0.00 0.07 -0.03 38 1 0.15 0.36 0.00 -0.09 -0.15 -0.02 -0.04 -0.03 -0.01 39 1 0.20 0.32 0.06 -0.09 -0.17 -0.03 -0.03 -0.04 -0.02 40 1 0.01 -0.04 0.01 0.03 0.08 -0.01 0.01 0.06 -0.02 41 1 -0.02 0.09 0.00 0.01 0.20 0.01 -0.17 -0.31 -0.19 42 1 0.04 0.01 -0.06 0.06 -0.01 -0.12 0.10 0.07 -0.03 43 1 0.08 -0.13 0.02 0.15 -0.27 0.03 0.27 0.21 0.14 44 1 -0.03 -0.01 0.06 -0.01 0.03 0.16 -0.08 -0.20 -0.14 45 1 0.04 -0.08 -0.04 0.19 -0.23 -0.13 -0.10 -0.20 -0.14 46 1 -0.02 -0.10 -0.12 -0.06 -0.10 0.04 0.06 0.17 0.11 47 1 -0.04 0.04 -0.03 -0.05 0.18 0.23 0.07 -0.17 -0.13 48 1 -0.04 0.04 -0.02 -0.07 -0.22 -0.08 0.10 0.04 0.02 52 53 54 A A A Frequencies -- 739.1708 773.6147 782.5216 Red. masses -- 1.9458 2.3416 4.8674 Frc consts -- 0.6264 0.8257 1.7561 IR Inten -- 7.5517 35.0743 23.8928 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 0.00 -0.00 0.01 0.00 0.01 -0.04 2 9 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.13 0.04 0.07 3 9 -0.03 0.01 0.01 -0.00 0.00 0.00 -0.07 0.01 0.06 4 8 -0.02 0.01 0.00 0.00 -0.00 0.00 0.06 -0.01 -0.00 5 7 -0.00 0.01 0.01 0.00 0.00 0.00 0.08 0.07 0.01 6 7 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.01 7 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.09 -0.05 0.01 8 7 0.04 0.06 0.03 0.00 -0.04 -0.02 -0.01 -0.01 0.01 9 7 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.04 -0.02 0.03 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.04 0.02 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.00 -0.05 12 6 0.02 -0.01 -0.03 0.01 0.01 0.00 0.23 0.17 0.03 13 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.04 0.04 0.02 14 6 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.18 -0.03 0.05 15 6 0.00 0.01 0.01 -0.00 0.00 0.00 -0.04 -0.08 -0.04 16 6 0.01 -0.08 -0.03 0.02 0.01 0.00 -0.04 0.02 0.06 17 6 -0.03 -0.09 -0.04 -0.05 -0.14 -0.06 0.04 -0.01 0.00 18 6 -0.02 -0.06 -0.01 0.02 0.17 0.04 0.04 -0.02 0.03 19 6 0.02 0.03 0.00 -0.03 -0.03 -0.02 0.03 -0.02 0.02 20 6 0.05 0.10 0.01 -0.08 -0.12 -0.03 0.04 -0.02 0.03 21 6 -0.02 -0.04 -0.01 0.04 0.03 -0.02 -0.06 0.02 0.03 22 6 0.02 0.06 -0.00 -0.02 -0.07 -0.03 -0.05 0.02 0.03 23 6 -0.06 -0.11 -0.01 0.07 0.11 0.02 -0.02 0.02 -0.02 24 6 0.02 0.06 0.01 -0.03 -0.07 0.02 0.01 -0.00 -0.06 25 6 -0.03 -0.06 -0.01 0.02 0.03 0.04 0.02 0.00 -0.07 26 6 0.01 0.01 0.00 0.00 -0.00 -0.00 0.10 -0.06 -0.06 27 6 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.17 -0.08 -0.03 28 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 29 6 0.02 -0.01 -0.02 0.00 0.00 -0.00 0.05 0.02 -0.08 30 6 0.05 -0.03 0.01 0.00 0.00 -0.00 0.04 0.01 -0.06 31 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.01 0.00 33 1 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.13 -0.10 -0.05 34 1 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.04 -0.03 -0.01 35 1 -0.00 0.01 0.03 -0.01 0.00 0.01 -0.19 -0.03 0.07 36 1 0.17 0.81 0.27 0.17 0.74 0.26 0.01 -0.02 -0.01 37 1 -0.10 -0.21 -0.01 0.19 0.26 0.03 -0.08 0.07 -0.04 38 1 0.04 0.11 -0.00 -0.02 -0.02 -0.03 -0.01 0.01 0.03 39 1 0.07 0.14 0.02 -0.00 -0.00 0.02 0.02 -0.01 -0.02 40 1 -0.08 -0.16 -0.02 0.19 0.29 0.07 -0.06 0.05 -0.08 41 1 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.28 -0.03 -0.16 42 1 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.12 -0.07 -0.11 43 1 0.05 -0.02 0.02 -0.00 -0.00 -0.01 0.05 -0.02 -0.14 44 1 0.00 -0.01 0.02 0.01 0.01 0.00 0.25 0.21 0.09 45 1 0.04 -0.07 -0.04 0.02 0.01 0.00 0.29 0.18 0.05 46 1 -0.01 0.01 0.05 0.00 0.01 0.01 0.07 0.11 0.04 47 1 0.00 0.03 0.06 0.00 -0.01 -0.00 0.07 -0.29 -0.25 48 1 -0.00 -0.06 -0.01 0.01 -0.00 -0.00 0.11 0.02 -0.01 55 56 57 A A A Frequencies -- 786.6924 790.1150 807.0076 Red. masses -- 5.9602 5.3110 3.1571 Frc consts -- 2.1733 1.9535 1.2114 IR Inten -- 13.6863 5.5169 4.6147 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.04 0.01 -0.01 0.01 -0.06 0.00 0.03 2 9 -0.14 0.04 0.08 0.12 -0.03 -0.07 0.01 -0.01 -0.00 3 9 -0.08 0.01 0.06 0.05 -0.01 -0.04 0.02 -0.00 -0.01 4 8 -0.02 -0.01 -0.01 -0.00 0.02 0.03 0.09 -0.02 0.02 5 7 -0.01 -0.04 -0.02 0.05 0.11 0.05 -0.00 -0.02 -0.01 6 7 0.01 0.02 -0.00 -0.03 -0.07 0.02 -0.00 0.01 -0.01 7 7 0.03 0.01 -0.00 -0.10 -0.05 0.01 0.01 0.01 0.00 8 7 0.06 0.01 -0.04 0.05 -0.00 -0.02 0.15 -0.06 0.03 9 7 -0.11 0.06 -0.09 -0.06 0.03 -0.06 -0.01 0.00 -0.01 10 6 0.02 0.01 -0.01 -0.07 -0.04 0.02 0.00 0.00 -0.00 11 6 0.02 -0.00 0.01 -0.07 -0.00 -0.04 0.01 0.00 -0.00 12 6 -0.10 0.01 0.06 0.31 0.05 -0.13 -0.04 0.02 0.07 13 6 -0.01 -0.01 0.00 0.02 0.04 -0.03 0.01 -0.03 0.03 14 6 0.03 -0.05 0.06 -0.08 -0.04 0.06 -0.15 0.12 -0.15 15 6 0.01 0.01 0.03 -0.02 -0.06 -0.02 -0.04 -0.02 -0.07 16 6 0.03 -0.01 0.01 0.02 -0.01 0.03 0.19 0.00 -0.03 17 6 -0.06 0.06 -0.01 -0.04 0.04 -0.01 -0.06 0.02 0.03 18 6 -0.09 0.02 -0.10 -0.05 0.01 -0.06 -0.04 0.01 0.05 19 6 -0.08 0.06 -0.07 -0.04 0.03 -0.04 0.00 0.01 -0.01 20 6 -0.10 0.09 -0.10 -0.06 0.06 -0.06 -0.00 0.02 -0.01 21 6 0.19 -0.08 -0.11 0.11 -0.05 -0.07 0.02 -0.01 -0.03 22 6 0.15 -0.05 -0.08 0.09 -0.03 -0.05 0.01 0.01 -0.03 23 6 0.05 -0.06 0.05 0.03 -0.04 0.03 -0.00 -0.02 0.01 24 6 -0.04 0.02 0.17 -0.03 0.02 0.10 -0.00 0.01 0.02 25 6 -0.06 0.00 0.21 -0.04 0.00 0.13 0.00 0.00 0.01 26 6 0.12 -0.05 -0.06 -0.07 0.09 0.06 -0.04 -0.05 0.00 27 6 0.19 -0.09 -0.03 -0.15 0.08 0.02 -0.02 0.00 0.01 28 6 -0.03 0.02 -0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 29 6 0.04 0.02 -0.10 -0.04 -0.03 0.07 0.00 0.02 0.02 30 6 0.04 0.00 -0.06 -0.01 -0.02 0.06 -0.02 0.03 -0.01 31 6 -0.01 0.01 0.00 -0.01 -0.03 -0.00 0.01 0.02 -0.01 32 1 0.02 -0.01 -0.00 -0.07 0.02 0.00 -0.00 -0.01 0.01 33 1 0.02 0.06 0.04 -0.10 -0.18 -0.10 0.01 0.04 0.01 34 1 0.03 -0.04 -0.02 -0.09 0.01 0.01 0.07 -0.21 -0.07 35 1 0.01 -0.08 0.06 -0.14 -0.10 0.10 -0.12 0.25 0.06 36 1 -0.06 -0.25 -0.07 -0.03 -0.17 -0.05 -0.06 -0.09 0.01 37 1 0.21 -0.24 0.09 0.12 -0.15 0.05 -0.00 -0.05 -0.03 38 1 0.02 -0.03 -0.11 0.00 -0.02 -0.07 -0.03 0.00 -0.03 39 1 -0.10 0.03 0.05 -0.07 0.02 0.03 -0.02 -0.02 0.01 40 1 0.13 -0.19 0.24 0.08 -0.12 0.14 0.01 -0.08 0.01 41 1 0.30 -0.06 -0.18 -0.29 -0.03 0.11 0.02 0.10 0.07 42 1 0.14 -0.02 -0.10 -0.09 0.07 0.11 -0.05 -0.11 -0.04 43 1 0.07 0.01 -0.11 -0.00 0.03 0.13 -0.08 -0.09 -0.07 44 1 -0.10 0.02 0.06 0.27 0.05 -0.01 0.01 0.02 -0.06 45 1 -0.07 0.01 0.06 0.34 -0.03 -0.15 -0.11 0.14 0.10 46 1 -0.00 -0.05 -0.10 0.02 -0.01 -0.04 0.07 0.30 0.38 47 1 -0.02 0.04 -0.04 0.02 -0.14 -0.15 0.13 -0.24 0.00 48 1 -0.02 0.18 0.08 0.03 0.06 0.01 0.18 -0.43 -0.19 58 59 60 A A A Frequencies -- 830.6716 850.1669 850.4057 Red. masses -- 1.4780 1.4146 1.3876 Frc consts -- 0.6009 0.6024 0.5912 IR Inten -- 37.8556 14.2757 10.0391 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 8 7 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.06 -0.13 -0.11 -0.00 0.00 0.00 12 6 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 14 6 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.04 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.06 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.10 -0.01 22 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.09 -0.02 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.04 0.01 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 26 6 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.07 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.05 -0.08 -0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 30 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.04 0.08 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.08 0.06 0.00 -0.00 -0.00 33 1 -0.01 0.01 0.01 -0.32 0.72 0.57 0.01 -0.02 -0.02 34 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 35 1 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 36 1 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.06 -0.00 0.07 37 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.32 0.59 0.04 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.28 0.56 0.04 39 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.20 -0.02 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.22 -0.01 41 1 -0.04 -0.09 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 42 1 0.30 0.55 0.24 -0.00 -0.00 0.01 0.00 0.00 0.00 43 1 0.31 0.58 0.25 0.00 -0.01 -0.00 0.00 0.00 0.00 44 1 0.00 0.02 0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 45 1 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 46 1 0.00 0.01 0.03 0.00 0.00 -0.00 0.00 0.00 0.01 47 1 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 48 1 0.01 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 61 62 63 A A A Frequencies -- 869.2079 881.3645 900.6821 Red. masses -- 1.6566 4.1143 1.4188 Frc consts -- 0.7374 1.8830 0.6781 IR Inten -- 25.2555 12.7851 3.3962 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.03 -0.03 0.05 -0.13 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 4 8 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.02 7 7 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.03 0.02 8 7 -0.00 0.01 0.02 -0.07 -0.01 0.04 0.00 -0.00 -0.00 9 7 -0.00 0.01 -0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.06 -0.13 -0.11 11 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.02 0.01 12 6 -0.01 0.00 0.01 -0.02 0.01 0.01 0.01 -0.02 -0.00 13 6 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.01 0.02 14 6 -0.00 0.01 -0.01 -0.00 0.03 -0.03 0.01 0.00 -0.01 15 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 0.00 0.00 -0.00 16 6 -0.00 -0.01 0.01 -0.07 0.00 0.04 0.00 0.00 -0.00 17 6 0.04 -0.01 0.07 0.19 -0.15 0.25 0.00 -0.00 0.01 18 6 -0.00 -0.07 -0.01 0.11 -0.01 0.08 0.00 -0.00 0.00 19 6 -0.02 -0.03 -0.00 0.00 0.03 -0.01 0.00 0.00 0.00 20 6 0.05 0.09 0.01 -0.01 -0.09 0.01 0.00 -0.00 0.00 21 6 0.00 -0.03 -0.02 0.06 0.02 -0.06 0.00 0.00 -0.00 22 6 0.00 -0.01 -0.02 0.04 0.04 -0.12 0.00 0.00 -0.00 23 6 0.04 0.07 0.01 -0.00 -0.06 0.01 -0.00 -0.00 -0.00 24 6 -0.07 -0.09 0.00 -0.08 0.09 0.06 -0.00 0.00 0.00 25 6 -0.06 -0.08 0.01 -0.05 0.06 0.08 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 27 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.01 28 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 30 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 31 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.33 0.71 0.58 33 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 -0.08 -0.07 34 1 -0.01 0.01 0.00 -0.00 0.05 0.02 0.01 -0.01 -0.01 35 1 0.00 0.02 -0.00 0.03 0.06 -0.06 0.01 0.01 -0.01 36 1 0.07 -0.10 0.07 0.43 -0.14 0.40 0.01 -0.00 0.01 37 1 0.06 0.06 0.01 -0.02 -0.21 -0.00 -0.00 -0.00 0.00 38 1 0.02 0.08 -0.02 -0.19 -0.20 -0.16 -0.00 -0.00 -0.00 39 1 0.29 0.66 0.05 -0.29 -0.21 -0.07 -0.00 -0.00 -0.00 40 1 0.26 0.56 0.07 -0.16 -0.20 0.07 -0.00 -0.00 0.00 41 1 0.00 0.01 0.00 0.02 0.08 0.03 -0.00 -0.03 -0.01 42 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 43 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 44 1 -0.00 0.00 0.00 -0.03 0.01 0.02 0.02 -0.02 -0.04 45 1 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.00 46 1 0.00 0.01 0.02 0.00 0.02 0.04 -0.01 -0.01 0.00 47 1 0.01 -0.01 0.00 0.01 -0.02 0.02 -0.01 0.02 0.03 48 1 0.01 -0.03 -0.02 0.01 -0.10 -0.05 -0.01 -0.02 -0.01 64 65 66 A A A Frequencies -- 901.9792 908.7211 934.1220 Red. masses -- 1.3633 4.1898 4.9850 Frc consts -- 0.6535 2.0385 2.5628 IR Inten -- 22.0712 12.6535 3.9541 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.02 -0.04 2 9 0.01 -0.00 -0.00 0.06 -0.02 -0.04 0.01 0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.08 0.02 0.05 -0.01 0.00 0.01 4 8 -0.00 -0.00 0.00 0.12 -0.12 0.03 0.00 -0.01 0.01 5 7 -0.00 -0.00 -0.00 0.00 -0.05 -0.03 0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.02 0.00 0.01 0.17 0.03 -0.20 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.00 -0.01 -0.01 0.03 -0.02 -0.04 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.00 12 6 -0.00 -0.02 -0.00 -0.16 0.17 0.07 -0.00 0.02 -0.00 13 6 0.02 0.03 -0.00 0.08 0.04 -0.15 0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.01 -0.05 -0.04 0.04 -0.00 -0.05 0.02 15 6 -0.00 -0.01 0.00 -0.04 -0.01 0.03 0.01 0.01 0.06 16 6 -0.01 -0.00 0.01 -0.03 -0.01 0.02 0.05 -0.00 -0.05 17 6 -0.00 0.01 -0.01 -0.00 0.02 -0.05 -0.14 -0.09 0.35 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.14 0.08 -0.13 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 -0.06 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 0.07 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.14 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 -0.05 -0.06 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 -0.01 0.06 -0.16 0.00 0.01 -0.01 27 6 -0.07 -0.11 -0.06 -0.05 0.11 -0.12 -0.00 0.01 -0.02 28 6 0.03 0.06 0.02 0.02 -0.01 -0.03 0.00 0.00 -0.00 29 6 -0.02 -0.04 -0.01 0.04 -0.08 0.15 -0.00 -0.02 0.01 30 6 0.02 0.02 0.02 0.07 -0.08 0.08 0.01 0.00 0.01 31 6 0.00 0.02 0.01 -0.05 0.03 0.01 -0.01 0.00 -0.00 32 1 -0.01 0.03 0.03 -0.08 0.21 0.15 0.00 0.01 -0.00 33 1 0.01 -0.00 -0.00 0.03 -0.08 -0.02 -0.00 -0.01 -0.00 34 1 -0.02 0.00 0.00 -0.08 0.07 0.10 -0.01 -0.04 -0.00 35 1 -0.03 -0.03 0.02 -0.06 -0.04 0.10 -0.05 -0.14 -0.06 36 1 -0.01 0.01 -0.02 -0.03 0.03 -0.07 0.20 -0.18 0.55 37 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 0.01 0.11 38 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.00 -0.17 0.15 39 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.15 -0.10 0.03 40 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.05 -0.02 -0.06 41 1 0.39 0.76 0.32 -0.16 -0.01 -0.10 -0.00 0.02 -0.01 42 1 0.12 0.24 0.12 -0.09 -0.08 0.14 0.02 0.04 0.04 43 1 -0.08 -0.18 -0.08 0.22 -0.01 -0.09 -0.01 -0.06 -0.04 44 1 0.00 -0.02 -0.03 -0.20 0.27 0.41 -0.01 0.02 0.04 45 1 -0.03 -0.01 -0.01 0.10 -0.09 0.03 0.03 0.00 0.00 46 1 0.01 0.00 -0.02 0.07 0.14 0.01 0.00 -0.07 -0.15 47 1 -0.00 -0.02 -0.03 0.05 -0.21 -0.23 -0.05 0.06 -0.07 48 1 0.01 0.03 0.02 0.09 0.19 0.09 -0.05 0.28 0.14 67 68 69 A A A Frequencies -- 942.8772 966.0359 975.6745 Red. masses -- 1.3042 2.5666 1.3335 Frc consts -- 0.6831 1.4112 0.7479 IR Inten -- 1.9221 17.8863 0.0883 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.06 -0.01 -0.05 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.00 0.07 -0.07 -0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.03 -0.05 0.07 -0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.01 -0.02 0.04 0.00 -0.00 0.00 12 6 0.01 -0.02 0.00 -0.09 0.14 -0.13 0.00 0.00 -0.00 13 6 0.01 0.02 0.01 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 14 6 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.10 0.01 22 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.11 -0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.01 0.02 0.00 0.00 0.00 0.10 0.00 0.00 0.00 27 6 -0.03 -0.04 -0.03 -0.01 -0.07 0.12 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.03 -0.00 0.04 -0.00 -0.00 0.00 29 6 0.05 0.08 0.04 -0.02 0.08 -0.12 -0.00 0.00 -0.00 30 6 -0.04 -0.09 -0.03 -0.04 0.02 -0.02 -0.00 0.00 -0.00 31 6 0.01 0.02 0.01 0.02 -0.02 0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.00 0.00 0.07 -0.05 -0.00 -0.00 -0.00 33 1 0.01 0.01 -0.00 -0.06 -0.07 0.06 -0.00 -0.00 0.00 34 1 -0.01 0.00 -0.00 0.05 -0.02 0.02 0.00 -0.00 0.00 35 1 -0.02 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 36 1 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 0.01 37 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.59 -0.02 38 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.32 0.65 0.05 39 1 0.00 -0.00 0.00 0.00 0.01 0.00 0.02 0.04 0.01 40 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 41 1 0.14 0.26 0.10 0.00 0.04 0.24 -0.00 -0.00 0.00 42 1 -0.29 -0.53 -0.23 -0.01 -0.02 -0.16 0.00 0.00 -0.00 43 1 0.31 0.54 0.23 -0.14 0.07 0.23 -0.00 -0.00 0.00 44 1 0.02 -0.03 -0.06 -0.32 0.14 0.49 -0.00 0.00 0.00 45 1 -0.05 0.02 0.01 0.41 -0.32 -0.19 0.00 -0.00 -0.00 46 1 0.00 -0.01 -0.02 0.01 0.02 0.01 -0.00 -0.01 -0.01 47 1 -0.00 -0.01 -0.02 0.01 -0.02 -0.02 -0.00 0.01 -0.00 48 1 -0.00 0.02 0.01 0.01 0.01 0.01 -0.00 0.01 0.01 70 71 72 A A A Frequencies -- 978.5376 993.7969 1004.8691 Red. masses -- 6.6242 1.3334 2.9262 Frc consts -- 3.7372 0.7759 1.7409 IR Inten -- 7.4338 0.6633 1.6502 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.01 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 8 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 5 7 0.03 -0.07 0.11 -0.00 -0.00 0.00 -0.03 -0.03 -0.02 6 7 -0.16 -0.15 0.10 -0.00 0.00 -0.00 0.01 0.03 -0.03 7 7 0.24 0.31 -0.25 0.00 0.00 -0.00 0.00 -0.01 0.02 8 7 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.29 -0.02 -0.14 -0.00 0.00 -0.00 0.04 0.01 -0.00 11 6 0.16 -0.03 0.13 0.00 -0.00 0.00 -0.00 -0.02 0.03 12 6 0.07 -0.04 0.04 -0.00 -0.00 0.00 -0.04 -0.04 -0.04 13 6 0.02 0.03 0.03 0.00 0.00 -0.00 0.12 0.13 0.05 14 6 -0.00 0.02 0.02 0.00 0.00 0.00 0.06 0.12 0.18 15 6 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.05 -0.15 -0.14 16 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.07 -0.02 0.08 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 18 6 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.05 23 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.05 0.10 0.01 0.04 -0.02 -0.02 25 6 0.00 0.00 -0.00 -0.06 -0.11 -0.01 0.00 0.01 0.00 26 6 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 27 6 0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 0.01 0.02 28 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 30 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 31 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 32 1 -0.40 -0.25 0.03 -0.00 -0.00 0.00 0.03 0.00 0.02 33 1 -0.25 -0.34 0.29 0.00 -0.00 0.00 0.04 0.01 0.01 34 1 0.00 0.03 0.01 -0.02 0.01 0.00 -0.08 0.06 0.00 35 1 -0.01 0.02 0.04 0.00 0.01 0.01 0.18 0.38 0.40 36 1 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.08 -0.01 0.05 37 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.01 38 1 -0.00 -0.01 0.01 0.01 0.03 0.00 0.00 0.00 0.06 39 1 0.01 0.01 0.00 -0.29 -0.59 -0.06 0.05 0.00 -0.02 40 1 -0.00 -0.01 -0.00 0.31 0.66 0.06 -0.01 -0.03 -0.00 41 1 -0.00 -0.03 -0.07 -0.00 -0.00 0.00 -0.06 -0.09 -0.01 42 1 0.01 0.01 0.04 -0.00 0.00 -0.00 0.02 0.03 -0.00 43 1 0.02 -0.02 -0.06 -0.00 -0.00 0.01 -0.03 -0.02 0.02 44 1 0.14 -0.01 -0.09 0.00 -0.00 -0.00 -0.12 -0.14 -0.05 45 1 -0.08 0.02 0.03 -0.01 0.00 0.00 -0.04 -0.16 -0.08 46 1 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.06 0.08 0.10 47 1 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.12 -0.40 -0.19 48 1 -0.00 -0.05 -0.03 0.00 -0.00 -0.00 0.16 -0.30 -0.18 73 74 75 A A A Frequencies -- 1029.8144 1039.1992 1040.9359 Red. masses -- 2.4920 2.7169 2.1808 Frc consts -- 1.5571 1.7287 1.3922 IR Inten -- 6.6259 1.9942 8.2090 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.03 -0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 4 8 0.03 -0.02 0.01 -0.02 0.02 0.00 0.06 -0.04 0.01 5 7 -0.00 -0.04 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 6 7 -0.05 0.07 -0.11 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 7 7 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 8 7 -0.00 0.00 -0.00 -0.05 0.00 0.03 0.03 -0.01 0.02 9 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 10 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.00 11 6 0.00 -0.02 0.03 0.00 0.01 -0.02 -0.00 -0.02 0.03 12 6 0.02 -0.04 0.09 0.02 0.02 0.06 -0.01 -0.03 -0.05 13 6 0.10 0.14 -0.10 -0.02 -0.10 -0.09 0.01 0.14 0.07 14 6 -0.05 -0.01 -0.02 0.07 -0.05 -0.02 -0.11 0.04 -0.01 15 6 -0.02 -0.03 0.07 -0.05 0.03 0.03 0.08 -0.01 -0.02 16 6 0.02 -0.01 -0.04 0.03 0.00 -0.03 -0.03 -0.00 0.04 17 6 -0.00 -0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 -0.01 18 6 0.00 -0.01 0.02 0.00 0.00 -0.00 0.01 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.10 -0.04 -0.11 0.07 -0.03 -0.07 22 6 0.01 -0.00 -0.03 -0.08 0.03 0.14 -0.05 0.02 0.08 23 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.01 24 6 -0.03 0.01 0.02 0.11 -0.05 -0.11 0.06 -0.02 -0.07 25 6 0.01 -0.00 -0.02 -0.07 0.03 0.13 -0.05 0.02 0.09 26 6 -0.04 -0.01 -0.05 0.00 0.03 -0.01 -0.01 -0.03 -0.00 27 6 0.02 -0.04 0.12 0.00 -0.03 0.03 0.00 0.02 -0.02 28 6 -0.01 -0.01 0.03 -0.00 -0.00 0.01 0.00 0.00 -0.01 29 6 -0.02 0.06 -0.12 -0.01 0.02 -0.04 0.00 -0.01 0.02 30 6 0.01 -0.02 0.04 0.00 -0.01 0.02 0.00 0.01 -0.01 31 6 -0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.05 -0.12 0.11 -0.02 -0.02 0.01 0.01 -0.01 0.02 33 1 0.01 -0.03 0.03 -0.01 0.00 -0.02 -0.00 -0.02 0.03 34 1 -0.19 0.11 0.04 -0.08 0.04 0.00 0.09 -0.06 0.00 35 1 -0.17 -0.20 -0.07 0.19 0.17 0.11 -0.34 -0.33 -0.18 36 1 -0.04 0.02 -0.02 0.11 -0.03 0.03 -0.03 0.02 -0.03 37 1 0.00 0.01 0.04 0.01 0.00 -0.35 0.01 0.02 -0.25 38 1 0.03 -0.02 -0.03 -0.29 0.14 0.12 -0.19 0.09 0.06 39 1 -0.01 0.01 0.05 0.05 0.03 -0.34 0.01 0.02 -0.22 40 1 0.02 -0.03 -0.02 -0.33 0.12 0.10 -0.20 0.09 0.07 41 1 -0.19 -0.15 0.34 -0.04 0.01 0.16 0.00 -0.04 -0.10 42 1 -0.08 0.12 -0.11 -0.04 0.03 -0.05 0.02 -0.00 0.03 43 1 -0.16 -0.07 0.30 -0.05 -0.01 0.11 0.03 -0.00 -0.07 44 1 0.18 0.03 -0.19 0.12 0.12 -0.00 -0.08 -0.10 -0.03 45 1 -0.30 0.02 0.06 -0.06 0.11 0.08 0.00 -0.11 -0.07 46 1 0.03 -0.02 -0.16 0.07 0.24 0.13 -0.11 -0.33 -0.17 47 1 -0.03 -0.07 -0.21 0.08 -0.19 -0.11 -0.13 0.33 0.19 48 1 -0.01 0.32 0.16 0.14 0.06 0.04 -0.21 -0.07 -0.05 76 77 78 A A A Frequencies -- 1059.9655 1074.8540 1096.4074 Red. masses -- 3.4978 2.2082 2.2296 Frc consts -- 2.3154 1.5031 1.5791 IR Inten -- 64.8012 29.1333 41.7548 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.01 -0.06 0.03 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.02 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 6 7 0.10 -0.16 0.25 -0.01 0.03 -0.04 -0.00 0.01 -0.01 7 7 -0.03 0.01 -0.03 0.01 -0.00 0.01 0.00 0.00 0.00 8 7 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.14 -0.00 0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 0.01 0.16 -0.18 -0.00 -0.04 0.05 0.00 -0.01 0.01 12 6 -0.06 -0.07 0.04 -0.00 0.02 -0.05 0.00 -0.02 -0.02 13 6 0.09 0.11 0.02 0.10 0.02 0.07 0.01 0.08 0.04 14 6 -0.02 0.02 -0.01 0.00 0.01 -0.05 -0.01 -0.06 -0.03 15 6 -0.02 -0.04 0.04 -0.06 -0.05 0.09 -0.02 0.03 0.02 16 6 0.02 -0.00 -0.04 0.06 0.01 -0.11 0.12 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.06 0.01 -0.07 18 6 0.01 -0.01 0.02 0.02 -0.02 0.06 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.04 -0.02 0.04 -0.08 0.04 -0.06 21 6 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.03 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.01 -0.01 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.09 -0.00 -0.03 0.03 27 6 0.01 0.00 0.02 -0.05 0.05 -0.04 -0.01 0.02 -0.01 28 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.02 0.02 -0.04 0.05 0.01 -0.01 0.01 30 6 0.00 -0.00 0.01 -0.04 0.05 -0.05 -0.01 0.01 -0.01 31 6 0.00 0.00 0.00 0.04 -0.02 0.00 0.01 -0.00 0.01 32 1 0.11 0.29 -0.30 -0.01 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.24 0.33 -0.29 -0.07 -0.10 0.08 -0.01 -0.01 0.01 34 1 -0.07 0.03 0.00 0.02 -0.01 -0.02 0.04 -0.06 -0.02 35 1 -0.08 -0.08 -0.04 0.07 0.06 -0.13 -0.19 -0.21 0.20 36 1 -0.04 0.02 -0.02 -0.17 0.07 -0.06 0.70 -0.26 0.23 37 1 0.00 0.01 -0.04 -0.01 0.02 -0.11 0.04 -0.07 0.23 38 1 -0.03 0.01 -0.01 -0.06 0.03 -0.03 0.03 -0.01 0.04 39 1 -0.01 0.01 -0.03 -0.04 0.02 -0.06 0.09 -0.06 0.12 40 1 -0.04 0.02 0.01 -0.09 0.05 0.02 0.09 -0.04 -0.04 41 1 -0.07 -0.07 0.06 0.09 0.04 -0.29 0.04 -0.00 -0.13 42 1 -0.01 0.03 -0.01 0.25 -0.15 0.04 0.08 -0.04 0.01 43 1 -0.03 -0.02 0.04 -0.00 0.05 -0.13 0.00 0.01 -0.04 44 1 -0.14 -0.26 -0.18 -0.11 -0.08 0.03 -0.03 -0.06 -0.03 45 1 -0.21 -0.00 0.04 0.15 -0.07 -0.06 0.00 -0.04 -0.03 46 1 0.04 0.01 -0.12 0.11 0.10 -0.16 0.01 0.10 0.10 47 1 -0.01 -0.12 -0.20 0.01 -0.25 -0.37 0.02 -0.02 0.02 48 1 0.02 0.23 0.12 0.08 0.45 0.24 0.04 0.00 0.01 79 80 81 A A A Frequencies -- 1124.8881 1131.8778 1151.4151 Red. masses -- 1.7204 2.3339 1.8072 Frc consts -- 1.2826 1.7617 1.4117 IR Inten -- 18.7530 12.3967 11.5106 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 3 9 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.05 0.03 -0.01 5 7 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 6 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 8 7 0.04 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.02 0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 11 6 0.00 0.02 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.02 12 6 -0.01 0.01 0.05 0.00 0.01 0.02 -0.01 0.02 -0.00 13 6 0.07 -0.01 -0.09 -0.08 -0.11 -0.05 0.11 -0.02 0.02 14 6 -0.02 -0.04 -0.01 -0.03 0.23 0.01 -0.02 -0.05 -0.07 15 6 0.01 0.04 -0.02 0.06 -0.14 0.03 -0.02 0.04 0.02 16 6 -0.06 -0.01 0.08 -0.01 -0.05 0.01 -0.08 -0.01 0.09 17 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.01 0.02 -0.04 18 6 -0.00 0.00 -0.02 -0.03 0.01 0.00 -0.02 -0.00 0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.03 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.03 0.01 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.05 23 6 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.03 24 6 0.01 -0.00 -0.00 0.03 -0.02 0.00 0.06 -0.03 0.01 25 6 0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.02 0.02 -0.06 26 6 0.03 -0.03 0.03 0.02 0.02 0.01 -0.00 -0.01 -0.01 27 6 -0.07 0.05 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.02 28 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 29 6 0.05 -0.03 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 30 6 -0.07 0.04 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 31 6 0.05 -0.04 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.01 32 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.03 -0.02 33 1 0.05 0.05 -0.05 0.04 0.04 -0.04 -0.08 -0.07 0.05 34 1 -0.16 0.10 0.02 0.04 -0.01 0.01 -0.04 0.03 -0.01 35 1 -0.00 -0.04 -0.07 0.07 0.27 -0.23 0.13 0.04 -0.34 36 1 0.02 -0.01 0.00 0.33 -0.09 0.10 0.15 -0.07 0.04 37 1 0.00 -0.00 0.03 0.06 -0.04 0.15 0.17 -0.09 0.32 38 1 0.01 -0.01 0.01 -0.08 0.04 -0.01 -0.33 0.17 -0.10 39 1 0.01 -0.01 0.01 0.07 -0.05 0.12 0.18 -0.12 0.35 40 1 0.03 -0.02 -0.00 -0.03 0.02 -0.04 -0.31 0.17 -0.11 41 1 -0.01 0.06 -0.13 0.00 0.04 0.01 -0.07 -0.03 0.12 42 1 0.67 -0.35 -0.03 0.08 -0.05 -0.00 -0.19 0.10 0.01 43 1 -0.30 0.00 0.35 -0.04 -0.00 0.06 0.08 0.00 -0.11 44 1 0.07 0.08 -0.01 0.10 0.14 0.06 -0.13 -0.14 -0.04 45 1 -0.13 -0.06 0.01 -0.05 0.01 0.02 0.12 0.09 0.04 46 1 -0.04 -0.00 0.08 0.03 -0.33 -0.44 -0.00 0.07 0.05 47 1 0.01 0.08 0.11 -0.11 0.03 -0.24 0.02 -0.01 0.01 48 1 -0.03 -0.13 -0.07 -0.13 0.30 0.14 0.01 -0.00 0.00 82 83 84 A A A Frequencies -- 1157.7688 1169.7150 1186.5841 Red. masses -- 1.6931 1.5815 1.8404 Frc consts -- 1.3371 1.2749 1.5267 IR Inten -- 2.3928 31.0726 20.1462 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.04 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.00 5 7 -0.00 0.01 -0.02 -0.02 0.03 -0.05 -0.05 -0.03 0.01 6 7 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.03 -0.00 -0.01 7 7 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.06 0.07 8 7 0.04 -0.03 0.07 -0.02 0.01 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.09 0.08 -0.14 11 6 -0.00 -0.02 0.02 -0.01 -0.04 0.04 0.08 -0.05 0.11 12 6 -0.01 0.02 0.00 0.00 0.00 -0.02 0.04 0.02 -0.00 13 6 0.09 -0.03 0.01 -0.01 -0.03 0.08 0.01 -0.01 0.00 14 6 -0.03 -0.00 -0.07 -0.01 0.01 0.02 -0.01 -0.01 0.00 15 6 -0.00 0.01 0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 16 6 -0.05 -0.02 0.08 0.03 0.01 -0.04 0.01 0.00 -0.01 17 6 0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.02 0.02 -0.06 0.01 -0.01 0.01 0.00 -0.00 0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.02 -0.02 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.02 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.03 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.03 -0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.01 -0.01 0.02 0.04 -0.12 0.00 0.00 -0.01 27 6 -0.00 -0.00 0.01 0.02 0.01 -0.04 0.00 -0.00 -0.00 28 6 0.01 -0.00 -0.00 0.05 -0.01 -0.03 0.00 0.00 -0.00 29 6 -0.01 0.01 -0.00 0.04 -0.01 -0.03 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.02 -0.01 0.05 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.02 0.03 -0.02 0.04 0.05 -0.03 0.08 0.43 -0.48 33 1 -0.07 -0.07 0.04 -0.16 -0.15 0.10 0.61 0.32 -0.07 34 1 -0.00 0.02 -0.01 0.17 -0.09 -0.02 0.01 -0.01 -0.00 35 1 0.10 0.07 -0.34 -0.03 0.00 0.06 -0.00 -0.00 0.00 36 1 0.18 -0.05 0.06 0.00 -0.00 0.00 0.01 -0.00 0.00 37 1 -0.15 0.07 -0.23 -0.00 0.00 -0.01 -0.00 0.00 -0.00 38 1 0.34 -0.17 0.13 -0.00 0.00 -0.01 0.00 -0.00 -0.00 39 1 -0.14 0.10 -0.33 -0.00 0.00 0.00 -0.00 0.00 -0.00 40 1 0.45 -0.22 0.10 -0.02 0.02 0.00 0.00 -0.00 0.00 41 1 -0.07 -0.02 0.11 -0.25 -0.03 0.38 -0.01 0.00 0.02 42 1 -0.16 0.08 0.01 0.27 -0.13 -0.04 0.01 -0.00 -0.00 43 1 0.06 0.00 -0.10 -0.29 -0.05 0.47 -0.01 -0.00 0.01 44 1 -0.10 -0.11 -0.04 -0.18 -0.24 -0.08 0.07 0.05 0.01 45 1 0.10 0.09 0.04 0.24 0.27 0.10 0.10 0.07 0.02 46 1 0.01 0.01 -0.04 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 47 1 -0.00 -0.01 -0.05 -0.01 0.02 0.01 -0.00 0.01 0.01 48 1 -0.01 0.07 0.04 -0.02 0.01 0.00 -0.01 -0.00 -0.00 85 86 87 A A A Frequencies -- 1201.0150 1215.8214 1224.0748 Red. masses -- 2.3624 1.2540 1.7318 Frc consts -- 2.0077 1.0922 1.5289 IR Inten -- 7.0381 2.5628 61.8048 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.02 3 9 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.04 0.01 0.02 4 8 -0.04 0.05 -0.01 -0.00 0.00 0.00 -0.03 0.02 -0.01 5 7 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.02 -0.03 0.04 6 7 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 7 7 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.01 8 7 -0.05 0.02 -0.02 0.00 -0.00 0.01 -0.02 0.01 -0.01 9 7 0.00 -0.00 0.00 0.03 -0.02 0.02 -0.00 0.00 -0.00 10 6 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 11 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.02 -0.03 12 6 -0.02 0.04 0.06 -0.00 0.00 -0.00 -0.01 0.02 0.00 13 6 0.15 -0.12 -0.13 0.00 -0.00 0.00 0.05 -0.03 0.01 14 6 -0.09 0.02 0.09 -0.00 -0.00 -0.00 -0.04 -0.02 0.03 15 6 0.08 -0.01 -0.03 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.07 0.01 -0.07 -0.00 -0.00 0.00 0.03 0.01 -0.03 17 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 21 6 0.00 -0.00 0.00 0.01 -0.00 -0.05 0.00 -0.00 0.01 22 6 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.07 0.04 -0.07 0.00 -0.00 0.00 24 6 -0.01 0.00 0.00 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 0.01 -0.01 0.05 0.00 -0.00 0.00 0.09 -0.05 0.01 27 6 -0.02 -0.01 0.04 -0.00 0.00 -0.00 -0.04 0.03 -0.03 28 6 -0.03 0.00 0.03 0.00 -0.00 -0.00 0.06 -0.01 -0.05 29 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.05 31 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.11 -0.05 -0.02 32 1 0.06 0.09 -0.07 -0.01 -0.01 0.01 -0.08 -0.13 0.11 33 1 -0.18 -0.15 0.08 0.01 0.01 -0.01 0.16 0.14 -0.09 34 1 -0.26 0.14 0.00 0.01 -0.01 -0.00 0.14 -0.06 -0.02 35 1 -0.23 -0.05 0.39 0.01 0.01 -0.01 -0.01 0.05 0.10 36 1 -0.01 0.00 0.00 0.09 -0.03 0.04 0.01 -0.01 0.01 37 1 -0.01 0.01 -0.03 -0.10 0.07 -0.37 0.00 -0.00 0.01 38 1 0.01 -0.00 -0.01 0.55 -0.28 0.06 -0.04 0.02 -0.01 39 1 -0.01 0.01 -0.00 0.15 -0.12 0.52 -0.02 0.01 -0.04 40 1 -0.05 0.02 -0.00 -0.33 0.16 -0.01 0.01 0.00 0.00 41 1 0.06 0.02 -0.09 -0.02 -0.00 0.03 -0.44 -0.02 0.61 42 1 -0.10 0.05 -0.00 -0.01 0.00 0.00 -0.19 0.09 0.04 43 1 0.14 0.03 -0.25 0.00 0.00 -0.01 0.06 0.05 -0.17 44 1 -0.17 -0.21 -0.12 0.01 0.01 0.01 0.08 0.16 0.09 45 1 0.13 0.27 0.16 -0.01 -0.02 -0.01 -0.11 -0.28 -0.11 46 1 -0.09 -0.27 -0.06 -0.00 -0.00 -0.00 -0.03 -0.08 0.01 47 1 -0.05 0.21 0.15 0.00 0.00 0.00 -0.00 0.06 0.06 48 1 -0.15 -0.11 -0.07 -0.00 -0.00 0.00 -0.05 -0.04 -0.02 88 89 90 A A A Frequencies -- 1241.9176 1246.0052 1249.2635 Red. masses -- 2.3311 2.3237 1.9948 Frc consts -- 2.1184 2.1256 1.8343 IR Inten -- 19.4167 3.7893 3.7722 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 2 9 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.01 -0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.02 -0.00 -0.04 0.02 -0.00 -0.01 0.01 -0.00 5 7 -0.01 -0.03 0.02 -0.04 -0.04 0.01 -0.02 -0.01 0.00 6 7 0.04 0.02 0.00 0.06 0.02 0.01 0.02 0.01 0.01 7 7 -0.03 0.02 -0.04 -0.05 0.03 -0.06 -0.02 0.01 -0.02 8 7 0.01 0.01 -0.04 -0.01 -0.01 0.03 -0.02 -0.00 0.03 9 7 0.03 -0.02 0.02 -0.04 0.02 -0.04 0.05 -0.03 0.04 10 6 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.00 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.01 12 6 0.00 0.02 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.00 13 6 0.07 -0.04 0.04 0.07 -0.05 0.03 0.02 -0.02 0.01 14 6 -0.03 -0.02 0.02 -0.04 0.00 -0.01 -0.01 0.01 -0.01 15 6 0.02 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.03 0.02 -0.00 -0.00 0.01 -0.00 -0.00 17 6 -0.10 0.04 -0.05 0.06 -0.03 0.03 0.07 -0.03 0.04 18 6 -0.06 0.01 0.03 0.03 -0.00 -0.01 0.05 -0.01 -0.00 19 6 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.02 20 6 0.10 -0.05 0.10 -0.06 0.03 -0.06 -0.08 0.04 -0.07 21 6 0.04 -0.02 0.01 -0.06 0.03 -0.01 0.06 -0.03 0.01 22 6 -0.02 0.02 -0.06 0.03 -0.02 0.05 -0.03 0.02 0.01 23 6 -0.07 0.04 -0.05 0.12 -0.07 0.10 -0.14 0.08 -0.13 24 6 -0.06 0.03 -0.02 0.05 -0.03 0.03 0.01 -0.00 -0.04 25 6 0.04 -0.03 0.05 -0.04 0.02 -0.06 -0.00 -0.00 0.05 26 6 -0.02 0.03 -0.03 -0.01 0.02 -0.02 0.00 0.00 -0.00 27 6 0.03 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.00 0.00 28 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 29 6 0.01 0.01 -0.03 0.01 0.01 -0.03 0.00 0.00 -0.01 30 6 -0.01 -0.01 0.04 -0.01 -0.01 0.03 -0.00 -0.00 0.01 31 6 -0.10 0.04 0.04 -0.10 0.03 0.04 -0.03 0.01 0.02 32 1 -0.14 -0.27 0.25 -0.19 -0.38 0.35 -0.07 -0.14 0.13 33 1 0.28 0.22 -0.11 0.40 0.29 -0.14 0.14 0.10 -0.05 34 1 0.09 -0.03 -0.01 0.11 -0.06 -0.02 0.05 -0.02 -0.01 35 1 0.05 0.07 -0.01 -0.02 0.03 0.00 -0.04 -0.02 0.03 36 1 0.52 -0.22 0.25 -0.27 0.11 -0.13 -0.42 0.16 -0.21 37 1 0.04 -0.03 -0.02 -0.13 0.07 -0.17 0.24 -0.13 0.49 38 1 -0.10 0.06 -0.08 0.06 -0.03 0.06 0.05 -0.04 0.01 39 1 -0.12 0.08 -0.18 0.07 -0.04 0.07 0.08 -0.06 0.19 40 1 0.12 -0.06 0.07 -0.23 0.13 -0.10 0.41 -0.21 0.11 41 1 0.11 -0.01 -0.11 0.07 -0.02 -0.04 0.00 -0.01 0.01 42 1 0.14 -0.06 -0.04 0.14 -0.06 -0.04 0.05 -0.02 -0.01 43 1 -0.00 -0.01 0.03 0.02 -0.00 -0.03 0.02 0.00 -0.04 44 1 0.02 0.10 0.10 -0.01 0.04 0.07 -0.01 -0.01 0.01 45 1 -0.00 -0.09 -0.06 0.06 -0.01 -0.02 0.04 0.03 0.01 46 1 -0.03 -0.05 0.01 -0.02 -0.06 -0.03 -0.00 -0.02 -0.02 47 1 0.00 0.04 0.05 -0.01 0.04 0.01 -0.01 0.01 -0.01 48 1 -0.03 -0.03 -0.02 -0.03 0.00 0.00 -0.01 0.01 0.01 91 92 93 A A A Frequencies -- 1257.6591 1273.2750 1320.1269 Red. masses -- 2.0138 1.6169 4.2820 Frc consts -- 1.8767 1.5444 4.3967 IR Inten -- 17.9439 25.9244 18.1774 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.06 0.02 0.04 -0.02 0.00 0.02 0.06 -0.01 -0.04 3 9 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.13 0.04 0.07 4 8 0.04 -0.02 0.00 -0.03 0.01 -0.00 0.01 0.01 -0.01 5 7 -0.08 -0.00 -0.05 0.04 -0.01 0.03 -0.01 -0.00 -0.01 6 7 0.08 0.01 0.03 -0.02 0.00 -0.02 0.00 -0.00 0.00 7 7 -0.04 0.03 -0.06 0.00 -0.01 0.01 0.01 0.00 0.00 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 11 6 -0.01 -0.05 0.07 0.00 0.02 -0.03 -0.00 -0.00 0.00 12 6 0.05 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 13 6 -0.07 0.04 -0.05 0.07 -0.04 0.04 0.01 -0.03 -0.06 14 6 0.03 0.01 0.00 -0.06 -0.03 0.01 0.06 0.08 0.02 15 6 -0.01 -0.00 -0.00 0.03 0.01 0.00 -0.04 -0.00 -0.02 16 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.01 0.01 17 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 18 6 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 23 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.01 -0.00 0.02 -0.05 0.04 -0.02 -0.05 -0.05 0.18 27 6 -0.03 0.02 -0.01 -0.01 -0.00 0.02 0.04 -0.01 -0.02 28 6 0.01 -0.02 0.02 0.04 -0.04 0.03 0.30 -0.11 -0.12 29 6 -0.01 -0.01 0.04 0.03 -0.03 0.02 0.13 -0.03 -0.08 30 6 0.03 0.00 -0.04 0.04 -0.01 -0.02 -0.13 0.10 -0.05 31 6 0.12 -0.03 -0.08 0.03 0.04 -0.12 -0.12 0.02 0.11 32 1 -0.15 -0.31 0.30 0.01 0.03 -0.04 0.00 0.01 -0.01 33 1 0.35 0.20 -0.07 -0.04 -0.00 -0.02 -0.01 0.00 0.01 34 1 -0.25 0.12 0.03 0.07 -0.03 -0.01 -0.21 0.11 0.01 35 1 -0.02 -0.06 -0.01 0.09 0.18 0.03 -0.29 -0.47 -0.14 36 1 0.07 -0.03 0.04 -0.06 0.02 -0.03 0.02 0.00 0.01 37 1 -0.00 0.00 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.01 38 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 39 1 -0.02 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.00 -0.00 40 1 -0.01 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.00 41 1 0.04 0.04 -0.12 0.24 0.03 -0.37 0.10 -0.01 -0.09 42 1 -0.26 0.11 0.06 -0.40 0.19 0.05 -0.37 0.23 -0.08 43 1 -0.11 -0.03 0.20 -0.30 -0.08 0.55 -0.27 0.09 0.12 44 1 -0.09 -0.23 -0.15 0.02 0.09 0.07 -0.01 -0.01 -0.01 45 1 0.22 0.36 0.15 -0.07 -0.22 -0.09 -0.03 0.01 0.00 46 1 0.02 0.05 0.02 -0.03 -0.08 -0.01 0.02 0.10 0.03 47 1 0.01 -0.03 -0.02 -0.01 0.07 0.04 0.03 -0.10 -0.01 48 1 0.03 -0.01 -0.00 -0.07 -0.01 -0.00 0.11 -0.03 -0.02 94 95 96 A A A Frequencies -- 1328.8605 1331.9722 1336.7587 Red. masses -- 1.7431 1.4599 2.6244 Frc consts -- 1.8136 1.5260 2.7631 IR Inten -- 6.8022 5.3704 33.6520 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 3 9 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 4 8 0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.03 0.01 0.01 5 7 -0.07 0.00 -0.03 -0.02 -0.00 -0.01 -0.10 -0.04 -0.01 6 7 -0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.13 -0.06 -0.00 7 7 -0.01 0.04 -0.05 -0.00 0.01 -0.02 -0.04 0.09 -0.13 8 7 0.01 0.00 -0.01 -0.00 -0.01 0.04 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.07 -0.02 0.06 0.02 -0.00 0.02 0.18 -0.04 0.15 11 6 -0.00 -0.02 0.02 0.00 -0.00 0.01 0.01 -0.02 0.03 12 6 0.02 -0.04 -0.02 0.01 -0.01 -0.00 0.04 0.01 0.01 13 6 -0.02 0.08 0.01 0.00 0.01 -0.00 0.04 -0.05 0.00 14 6 -0.07 -0.09 -0.05 -0.02 -0.01 -0.02 0.04 0.05 0.04 15 6 0.06 -0.01 0.02 0.01 -0.00 0.01 -0.04 0.01 -0.02 16 6 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.01 17 6 0.01 -0.00 -0.00 -0.04 0.01 0.01 0.00 -0.00 0.00 18 6 -0.01 -0.01 0.03 0.03 0.02 -0.07 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 20 6 -0.03 0.01 0.02 0.09 -0.04 -0.09 -0.00 -0.00 0.01 21 6 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 22 6 0.01 -0.01 0.00 -0.04 0.02 -0.01 0.00 -0.00 -0.00 23 6 0.01 -0.00 -0.00 -0.04 0.02 0.04 0.01 -0.00 -0.01 24 6 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.00 0.00 -0.00 26 6 -0.02 -0.01 0.03 -0.00 -0.00 0.01 0.02 -0.00 -0.02 27 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.00 0.02 28 6 0.05 -0.02 -0.02 0.01 -0.00 -0.00 -0.04 0.01 0.02 29 6 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.01 30 6 -0.03 0.02 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.00 31 6 -0.01 -0.01 0.04 -0.00 0.00 0.01 0.01 0.01 -0.04 32 1 0.16 0.14 -0.09 0.05 0.04 -0.03 0.41 0.35 -0.21 33 1 0.05 0.02 0.00 0.02 0.01 -0.00 0.19 0.12 -0.05 34 1 -0.25 0.13 0.03 -0.01 -0.00 -0.01 0.22 -0.11 -0.02 35 1 0.35 0.62 0.27 0.06 0.12 0.05 -0.22 -0.41 -0.21 36 1 0.01 -0.01 -0.01 -0.07 0.01 -0.00 0.00 0.00 0.00 37 1 -0.03 0.02 -0.10 0.16 -0.11 0.48 -0.02 0.01 -0.05 38 1 -0.06 0.03 -0.00 0.34 -0.18 0.04 -0.05 0.03 -0.01 39 1 0.04 -0.03 0.10 -0.16 0.12 -0.43 0.01 -0.01 0.04 40 1 0.12 -0.07 0.01 -0.47 0.23 -0.05 0.04 -0.01 0.01 41 1 -0.01 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.02 42 1 0.02 0.00 -0.02 -0.01 0.01 -0.00 -0.05 0.02 0.02 43 1 -0.01 0.02 -0.05 -0.01 0.00 -0.00 -0.01 -0.02 0.06 44 1 0.17 0.19 0.09 0.04 0.05 0.02 0.20 0.23 0.07 45 1 0.04 0.14 0.04 0.01 0.02 0.01 0.01 -0.05 -0.02 46 1 0.00 -0.10 -0.04 0.00 -0.02 -0.03 -0.02 0.05 0.03 47 1 -0.07 0.17 0.03 -0.01 0.03 -0.01 0.06 -0.12 -0.01 48 1 -0.14 0.09 0.05 -0.02 0.02 0.01 0.09 -0.07 -0.04 97 98 99 A A A Frequencies -- 1354.0024 1376.9996 1379.1599 Red. masses -- 4.8244 4.1180 1.8205 Frc consts -- 5.2111 4.6005 2.0402 IR Inten -- 6.6655 1.2327 1.2300 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.00 5 7 0.01 -0.00 0.01 -0.10 0.02 -0.07 -0.10 0.02 -0.06 6 7 -0.01 -0.00 -0.00 0.07 0.00 0.04 0.07 -0.00 0.04 7 7 -0.00 0.00 -0.00 0.06 -0.00 0.04 0.08 -0.01 0.05 8 7 0.02 0.03 -0.10 0.00 -0.01 0.03 -0.00 0.01 -0.02 9 7 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.03 0.01 -0.03 -0.03 0.02 -0.04 11 6 0.00 0.00 -0.00 -0.04 -0.02 -0.00 -0.06 -0.01 -0.02 12 6 -0.00 0.00 -0.00 0.02 -0.04 0.01 -0.02 -0.09 -0.03 13 6 -0.00 -0.01 0.01 0.01 0.02 -0.01 0.05 0.01 0.01 14 6 0.01 -0.00 0.06 0.03 0.01 -0.11 -0.02 0.00 0.08 15 6 -0.01 0.00 -0.02 0.01 -0.01 0.04 -0.01 0.02 -0.02 16 6 -0.01 0.02 -0.04 -0.05 -0.01 0.06 0.03 0.00 -0.03 17 6 0.09 -0.01 -0.03 -0.02 0.00 0.02 0.01 -0.00 -0.01 18 6 -0.06 -0.06 0.20 0.02 0.02 -0.10 -0.01 -0.01 0.05 19 6 0.02 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.19 0.08 0.13 -0.02 0.00 0.08 0.01 0.00 -0.04 21 6 -0.01 0.02 -0.20 -0.00 0.00 -0.03 0.00 -0.00 0.01 22 6 0.10 -0.05 -0.02 0.05 -0.03 -0.01 -0.03 0.01 0.01 23 6 -0.19 0.07 0.28 -0.04 0.02 0.05 0.02 -0.01 -0.02 24 6 0.05 -0.01 -0.12 -0.02 0.02 -0.06 0.01 -0.01 0.03 25 6 0.13 -0.06 -0.05 0.05 -0.02 0.00 -0.02 0.01 -0.00 26 6 -0.00 0.01 -0.01 0.16 -0.11 0.03 -0.01 0.01 -0.01 27 6 0.01 -0.00 -0.01 -0.09 -0.02 0.15 -0.00 0.01 -0.01 28 6 -0.01 0.00 0.00 -0.06 0.10 -0.14 -0.00 -0.01 0.03 29 6 -0.01 0.00 0.00 0.14 -0.09 0.02 -0.02 0.01 0.00 30 6 0.01 -0.00 -0.00 -0.06 -0.02 0.11 0.01 0.00 -0.02 31 6 0.01 -0.00 -0.00 -0.07 0.11 -0.16 0.02 -0.01 0.01 32 1 0.01 0.01 -0.01 -0.05 -0.05 0.03 -0.07 -0.08 0.04 33 1 0.01 0.01 -0.01 -0.13 -0.08 0.03 -0.15 -0.07 0.01 34 1 -0.09 0.05 0.02 0.23 -0.12 -0.03 0.01 -0.00 0.00 35 1 0.00 -0.09 -0.13 -0.20 -0.03 0.56 0.04 -0.11 -0.38 36 1 0.05 0.00 -0.06 -0.05 0.02 0.00 0.03 -0.01 -0.00 37 1 0.12 -0.07 0.17 -0.02 0.02 -0.09 0.01 -0.01 0.04 38 1 0.53 -0.26 0.03 -0.09 0.05 -0.04 0.05 -0.03 0.02 39 1 -0.04 0.06 -0.43 0.00 -0.00 0.02 -0.00 0.00 -0.01 40 1 -0.03 0.02 -0.08 0.01 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.01 -0.00 0.03 0.03 -0.01 -0.05 -0.01 0.00 -0.00 42 1 0.03 -0.02 0.00 -0.15 0.06 0.04 -0.02 0.01 0.00 43 1 0.01 -0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.00 0.02 44 1 -0.01 -0.00 0.01 0.28 0.31 0.10 0.41 0.58 0.32 45 1 0.00 -0.01 -0.01 -0.03 0.06 0.03 0.03 0.27 0.09 46 1 -0.02 0.02 0.07 0.05 -0.01 -0.12 -0.06 -0.03 0.04 47 1 0.02 -0.02 0.05 -0.04 0.04 -0.10 0.07 -0.10 0.02 48 1 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 -0.09 -0.05 100 101 102 A A A Frequencies -- 1383.9207 1394.8496 1400.5508 Red. masses -- 3.8548 2.1024 2.6582 Frc consts -- 4.3499 2.4100 3.0721 IR Inten -- 1.5673 4.6601 37.8999 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 5 7 0.04 -0.01 0.02 0.14 0.00 0.12 -0.03 -0.00 -0.02 6 7 -0.02 0.00 -0.02 -0.06 0.01 -0.04 0.01 -0.00 0.01 7 7 -0.03 0.00 -0.02 -0.07 -0.01 -0.03 0.02 0.00 0.01 8 7 0.01 0.02 -0.07 -0.00 0.00 -0.01 0.03 0.03 -0.12 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 11 6 0.03 0.01 0.01 0.05 0.04 -0.02 -0.02 -0.01 -0.00 12 6 0.00 0.02 0.01 -0.12 -0.11 -0.09 0.01 0.02 0.01 13 6 -0.05 0.03 -0.00 0.04 0.00 0.02 0.01 -0.03 0.02 14 6 -0.03 -0.03 0.11 0.02 0.03 -0.03 0.06 0.02 -0.13 15 6 -0.00 -0.00 -0.04 -0.00 0.01 0.02 0.01 -0.01 0.04 16 6 0.04 0.01 -0.05 -0.01 -0.01 0.03 -0.08 0.00 0.08 17 6 0.03 0.00 -0.04 -0.00 0.00 -0.00 0.02 0.01 -0.05 18 6 -0.04 -0.04 0.18 -0.00 -0.00 -0.00 -0.05 -0.05 0.20 19 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.02 0.01 -0.12 0.00 -0.00 -0.00 0.01 0.01 -0.09 21 6 0.01 -0.01 0.03 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.09 0.04 0.02 -0.00 0.00 -0.00 -0.09 0.04 0.00 23 6 0.06 -0.02 -0.06 0.00 -0.00 -0.00 0.04 -0.02 -0.03 24 6 0.04 -0.03 0.08 0.00 -0.00 0.00 0.05 -0.03 0.08 25 6 -0.08 0.04 -0.01 -0.00 0.00 0.00 -0.07 0.04 -0.02 26 6 0.10 -0.06 0.04 0.02 -0.02 -0.01 -0.01 0.01 -0.02 27 6 -0.03 -0.03 0.11 -0.01 0.00 0.01 -0.00 0.01 -0.02 28 6 -0.05 0.10 -0.16 -0.01 0.01 -0.01 0.00 -0.02 0.04 29 6 0.10 -0.06 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.00 30 6 -0.05 -0.02 0.12 -0.00 0.00 0.00 0.01 0.00 -0.03 31 6 -0.05 0.09 -0.13 0.00 0.00 -0.01 0.01 -0.01 0.02 32 1 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 33 1 0.05 0.02 0.00 0.11 0.08 -0.04 -0.02 -0.01 -0.00 34 1 -0.36 0.19 0.03 -0.14 0.08 0.01 0.19 -0.07 -0.00 35 1 0.26 0.11 -0.51 -0.14 -0.11 0.17 -0.31 -0.13 0.71 36 1 0.12 -0.03 0.00 0.01 -0.00 0.00 0.17 -0.05 0.02 37 1 0.04 -0.03 0.13 -0.00 0.00 -0.00 0.04 -0.02 0.08 38 1 0.18 -0.10 0.06 0.00 -0.00 -0.00 0.23 -0.12 0.05 39 1 -0.00 0.01 -0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.11 40 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.01 41 1 0.02 -0.03 0.04 -0.01 -0.00 0.00 -0.01 0.01 -0.01 42 1 0.04 -0.03 0.03 -0.03 0.02 0.01 -0.04 0.02 0.00 43 1 0.05 -0.01 -0.04 -0.01 0.00 0.00 -0.03 -0.00 0.04 44 1 -0.17 -0.24 -0.09 -0.01 0.19 0.27 0.06 0.05 -0.04 45 1 -0.03 -0.04 -0.02 0.40 0.66 0.26 -0.01 -0.13 -0.04 46 1 -0.03 0.03 0.15 -0.01 -0.04 -0.09 0.07 0.03 -0.12 47 1 0.01 0.01 0.13 0.02 -0.05 -0.09 -0.06 0.05 -0.11 48 1 -0.00 0.02 -0.03 0.02 -0.07 -0.01 -0.00 0.02 0.04 103 104 105 A A A Frequencies -- 1413.9619 1433.2474 1453.0784 Red. masses -- 1.2343 4.9100 2.2253 Frc consts -- 1.4539 5.9426 2.7683 IR Inten -- 9.0699 16.0643 11.1079 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 4 8 -0.01 0.01 -0.00 -0.02 0.00 0.01 -0.02 -0.01 0.04 5 7 0.00 -0.00 0.01 0.00 0.09 -0.12 0.04 0.02 0.01 6 7 -0.00 -0.00 0.00 0.17 0.12 -0.06 -0.03 -0.02 0.01 7 7 0.01 0.00 0.00 -0.22 -0.02 -0.09 -0.00 0.00 -0.00 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.01 -0.01 -0.19 -0.20 0.14 0.02 0.02 -0.02 11 6 -0.01 0.00 -0.01 0.29 0.03 0.13 -0.02 -0.02 0.01 12 6 -0.01 -0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 0.02 13 6 0.02 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.07 -0.09 14 6 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 -0.00 -0.11 -0.08 0.00 -0.01 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 18 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.00 0.01 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.02 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 26 6 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.10 -0.02 -0.08 27 6 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.10 0.04 0.03 28 6 -0.00 -0.00 0.01 -0.00 -0.02 0.03 0.01 -0.06 0.11 29 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.09 -0.01 -0.07 30 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.08 0.04 0.01 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.08 32 1 -0.00 -0.01 0.01 0.01 0.23 -0.29 -0.01 -0.05 0.05 33 1 0.00 0.01 -0.01 -0.17 -0.34 0.33 0.07 0.05 -0.02 34 1 -0.01 -0.01 -0.01 0.20 -0.10 -0.01 0.61 -0.33 -0.04 35 1 -0.05 -0.06 0.01 0.00 -0.01 -0.03 0.19 0.18 -0.15 36 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.07 38 1 -0.00 0.00 0.00 0.02 -0.01 0.00 0.06 -0.03 -0.01 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.08 40 1 -0.00 0.00 0.00 0.01 0.00 -0.00 0.05 -0.01 -0.01 41 1 -0.01 0.00 0.00 0.00 0.02 -0.04 0.05 0.07 -0.24 42 1 -0.01 0.01 0.00 -0.07 0.04 -0.01 -0.25 0.16 -0.07 43 1 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.06 -0.14 44 1 0.03 0.07 0.05 0.10 0.17 0.18 -0.02 -0.11 -0.19 45 1 0.04 0.07 0.03 -0.34 -0.07 -0.04 0.15 0.11 0.09 46 1 0.20 0.37 0.40 0.01 0.03 0.07 -0.03 -0.02 0.09 47 1 -0.22 0.35 0.39 -0.01 0.03 0.05 0.01 0.00 -0.02 48 1 0.00 0.53 0.12 -0.02 0.06 0.01 -0.09 0.01 -0.01 106 107 108 A A A Frequencies -- 1463.3441 1481.0309 1499.9612 Red. masses -- 3.2532 1.5924 1.0926 Frc consts -- 4.1044 2.0580 1.4484 IR Inten -- 16.4148 40.6700 5.6941 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 3 9 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.01 5 7 0.01 0.00 -0.00 -0.05 -0.06 0.03 0.00 0.01 -0.00 6 7 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.03 0.00 0.01 -0.00 0.00 -0.00 8 7 0.01 0.02 -0.05 -0.00 -0.00 0.00 0.01 -0.01 0.01 9 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.09 0.03 -0.05 -0.01 0.00 0.01 13 6 -0.01 0.01 -0.01 -0.01 -0.02 0.06 -0.01 -0.01 0.03 14 6 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 15 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.03 16 6 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 17 6 -0.03 0.02 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.02 -0.04 0.12 0.00 0.00 -0.01 0.01 -0.00 -0.00 19 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.04 -0.01 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.15 0.09 -0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.10 -0.07 0.15 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 0.08 -0.03 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.13 0.07 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.11 -0.06 0.12 -0.00 0.00 -0.00 -0.01 0.00 -0.00 26 6 0.03 -0.01 -0.03 0.07 -0.01 -0.07 0.02 -0.00 -0.02 27 6 -0.03 0.01 0.01 -0.05 0.03 -0.00 -0.01 0.01 -0.00 28 6 0.00 -0.01 0.03 -0.01 -0.02 0.07 -0.00 -0.01 0.03 29 6 0.02 -0.00 -0.02 0.04 -0.01 -0.03 0.01 -0.00 -0.01 30 6 -0.02 0.01 0.00 -0.03 0.01 0.01 -0.01 0.00 0.01 31 6 -0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.00 -0.00 0.01 32 1 -0.00 -0.01 0.01 0.02 0.05 -0.04 -0.00 -0.00 0.00 33 1 0.01 0.00 -0.00 -0.06 -0.01 -0.02 0.00 -0.00 0.00 34 1 0.09 -0.04 -0.00 -0.26 0.13 0.01 -0.11 0.07 0.01 35 1 0.01 0.01 0.03 -0.02 -0.02 0.02 -0.02 0.05 0.09 36 1 0.10 -0.04 0.05 -0.01 0.00 0.00 0.01 -0.00 0.01 37 1 0.06 -0.07 0.51 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.30 0.14 0.11 0.00 -0.00 -0.00 0.01 -0.01 0.00 39 1 0.04 -0.07 0.47 -0.00 0.00 -0.01 0.01 -0.00 0.01 40 1 -0.32 0.15 0.08 0.00 -0.01 -0.00 0.01 -0.01 0.00 41 1 0.01 0.02 -0.05 -0.02 0.04 -0.05 -0.01 0.01 -0.02 42 1 -0.07 0.04 -0.02 -0.13 0.08 -0.03 -0.04 0.03 -0.01 43 1 -0.00 0.02 -0.03 -0.01 0.02 -0.04 0.00 0.01 -0.02 44 1 0.00 -0.01 -0.04 -0.33 -0.21 0.56 0.05 0.03 -0.09 45 1 0.03 -0.01 0.01 -0.52 0.27 -0.06 0.07 -0.09 -0.01 46 1 -0.00 0.00 0.01 0.02 0.02 -0.04 -0.21 -0.33 -0.16 47 1 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.28 -0.27 0.54 48 1 -0.02 -0.01 -0.00 0.03 -0.02 -0.00 0.47 0.29 0.08 109 110 111 A A A Frequencies -- 1503.4706 1507.1835 1509.7512 Red. masses -- 1.4498 1.5065 1.9328 Frc consts -- 1.9308 2.0162 2.5956 IR Inten -- 19.5906 0.3025 72.8527 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 4 8 -0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.02 -0.00 0.02 5 7 0.02 0.01 -0.01 -0.07 -0.09 0.07 -0.09 -0.12 0.09 6 7 -0.02 -0.02 0.01 0.04 0.04 -0.03 0.05 0.05 -0.04 7 7 -0.01 -0.00 -0.00 0.03 0.00 0.01 0.04 0.01 0.01 8 7 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 0.02 -0.01 -0.04 -0.04 0.03 -0.04 -0.05 0.04 11 6 -0.01 -0.01 0.01 0.01 0.06 -0.06 0.01 0.07 -0.08 12 6 0.04 -0.02 -0.01 0.01 0.03 -0.01 0.03 0.03 -0.02 13 6 0.01 0.03 -0.09 -0.01 0.00 0.01 0.01 0.04 -0.07 14 6 0.00 -0.00 -0.01 0.02 0.01 -0.02 -0.03 -0.02 0.02 15 6 0.01 0.01 -0.02 0.03 0.02 -0.02 -0.03 -0.01 0.01 16 6 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.02 17 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.02 -0.00 -0.00 18 6 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.02 0.00 0.01 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 26 6 -0.05 -0.01 0.08 0.00 0.00 -0.01 -0.03 -0.00 0.04 27 6 0.04 -0.02 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 28 6 0.01 0.02 -0.06 0.00 -0.00 0.01 0.01 0.01 -0.04 29 6 -0.04 0.00 0.04 0.01 -0.00 -0.01 -0.02 0.00 0.02 30 6 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.01 -0.00 -0.01 31 6 -0.00 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.01 32 1 -0.01 -0.03 0.04 0.03 0.10 -0.11 0.04 0.12 -0.13 33 1 0.04 0.02 -0.00 -0.11 -0.03 -0.03 -0.14 -0.04 -0.04 34 1 0.42 -0.22 -0.03 -0.04 0.03 0.00 0.33 -0.16 -0.02 35 1 0.02 0.05 0.05 -0.03 -0.04 0.05 0.08 0.10 -0.05 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 39 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 40 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 41 1 0.01 -0.03 0.05 0.01 0.01 -0.01 0.02 -0.02 0.00 42 1 0.09 -0.06 0.04 -0.00 0.01 -0.01 0.05 -0.04 0.01 43 1 -0.02 -0.02 0.07 0.01 0.00 -0.02 0.00 -0.01 0.02 44 1 -0.21 -0.14 0.35 0.04 -0.02 -0.19 -0.08 -0.12 -0.07 45 1 -0.36 0.29 0.02 0.32 0.01 0.04 0.25 0.23 0.09 46 1 -0.20 -0.23 0.21 -0.26 -0.24 0.49 0.18 0.14 -0.42 47 1 0.19 -0.21 0.11 0.19 -0.27 -0.16 -0.12 0.19 0.23 48 1 -0.09 0.23 0.05 -0.46 0.23 0.04 0.45 -0.13 -0.02 112 113 114 A A A Frequencies -- 1529.9885 1548.8556 1576.6013 Red. masses -- 3.3198 3.6623 6.6553 Frc consts -- 4.5787 5.1764 9.7468 IR Inten -- 9.6047 200.0324 37.5437 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.04 0.02 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 8 7 0.03 -0.02 0.05 0.00 -0.00 -0.00 -0.25 0.14 -0.21 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.01 10 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 13 6 -0.00 0.01 -0.02 0.04 -0.03 0.02 0.01 -0.01 0.03 14 6 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.02 0.04 -0.09 15 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 16 6 -0.06 0.05 -0.10 -0.01 0.00 0.00 0.31 -0.21 0.36 17 6 -0.19 0.05 0.01 0.00 0.00 -0.00 -0.02 0.01 0.00 18 6 0.24 -0.06 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.06 19 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 0.03 -0.02 0.04 -0.00 0.00 -0.00 0.11 -0.06 0.05 21 6 0.00 0.01 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.03 22 6 -0.09 0.04 0.01 -0.00 0.00 -0.00 -0.05 0.03 -0.02 23 6 0.07 -0.04 0.12 0.00 -0.00 -0.00 0.03 -0.03 0.13 24 6 0.03 -0.01 -0.11 -0.00 0.00 0.00 -0.01 0.02 -0.15 25 6 -0.15 0.07 -0.01 0.00 -0.00 -0.00 -0.09 0.04 0.04 26 6 -0.00 0.00 0.01 -0.12 0.11 -0.11 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.06 -0.03 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.18 -0.05 -0.09 0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 -0.06 0.07 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.11 -0.03 0.20 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.21 -0.08 -0.08 -0.00 0.00 -0.00 32 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 33 1 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 34 1 0.11 -0.05 0.00 0.08 -0.04 0.00 -0.11 0.07 -0.01 35 1 0.01 -0.00 0.05 -0.06 -0.06 0.06 0.05 0.06 -0.30 36 1 0.13 -0.10 0.20 0.00 -0.00 -0.00 -0.09 0.02 -0.04 37 1 0.14 -0.10 0.28 0.00 -0.00 0.00 0.08 -0.05 0.15 38 1 0.36 -0.19 0.08 0.00 -0.00 0.00 0.22 -0.11 0.02 39 1 0.19 -0.13 0.31 -0.00 0.00 -0.00 0.15 -0.10 0.29 40 1 0.43 -0.22 0.08 -0.00 0.00 -0.00 0.25 -0.14 0.10 41 1 0.00 -0.00 -0.00 0.28 0.01 -0.38 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.35 -0.14 -0.12 0.01 -0.00 -0.00 43 1 -0.00 -0.00 0.00 0.32 0.04 -0.49 0.01 -0.00 -0.00 44 1 -0.03 -0.03 0.03 -0.01 0.04 0.11 0.04 0.03 -0.04 45 1 -0.01 0.07 0.02 -0.09 0.01 -0.02 0.03 -0.09 -0.02 46 1 0.06 0.06 -0.08 -0.00 0.00 0.01 -0.06 -0.05 0.13 47 1 -0.05 0.06 -0.04 0.00 -0.00 0.02 0.05 -0.06 0.07 48 1 0.03 -0.10 -0.02 0.01 0.02 0.01 -0.04 0.18 0.04 115 116 117 A A A Frequencies -- 1586.5413 1589.9921 1631.2623 Red. masses -- 4.6940 5.2682 7.4565 Frc consts -- 6.9615 7.8470 11.6905 IR Inten -- 63.3614 1.7807 0.5639 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.15 -0.08 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.08 -0.10 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.18 -0.10 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.09 0.05 -0.07 -0.08 0.04 -0.04 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.16 0.20 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.31 0.17 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 12 6 0.04 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.01 -0.00 0.01 0.08 -0.05 0.07 0.08 -0.04 0.07 17 6 0.00 -0.00 -0.00 -0.24 0.06 0.01 -0.09 0.02 0.02 18 6 -0.01 0.00 -0.00 0.34 -0.12 0.09 0.15 -0.03 -0.05 19 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.02 20 6 0.00 -0.00 0.00 -0.14 0.08 -0.18 -0.26 0.09 0.30 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.14 0.07 -0.01 -0.23 22 6 -0.00 0.00 -0.00 0.17 -0.08 -0.03 -0.20 0.09 0.10 23 6 0.00 -0.00 0.00 -0.15 0.08 -0.02 0.20 -0.07 -0.27 24 6 -0.00 0.00 -0.01 0.05 -0.03 0.08 -0.05 0.00 0.24 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.21 -0.09 -0.12 26 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.12 -0.38 0.40 -0.00 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.39 -0.36 0.23 -0.01 -0.01 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.00 0.00 -0.01 35 1 -0.00 -0.00 -0.01 0.02 0.02 -0.08 0.02 0.02 -0.08 36 1 -0.00 0.00 -0.00 0.16 -0.11 0.25 -0.03 -0.03 0.07 37 1 0.01 -0.00 0.01 -0.22 0.11 -0.39 0.22 -0.12 0.16 38 1 0.01 -0.01 0.00 -0.33 0.18 -0.12 0.23 -0.14 0.18 39 1 0.01 -0.00 0.01 -0.07 0.06 -0.29 -0.22 0.12 -0.20 40 1 0.01 -0.01 0.00 -0.18 0.10 -0.07 -0.22 0.12 -0.20 41 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.10 0.07 -0.05 0.00 0.00 -0.01 0.01 0.01 -0.01 45 1 0.10 -0.00 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 46 1 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.00 0.02 47 1 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 48 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.02 0.01 118 119 120 A A A Frequencies -- 1669.0681 1685.5294 1693.2792 Red. masses -- 7.7030 6.0185 7.8934 Frc consts -- 12.6433 10.0741 13.3344 IR Inten -- 13.9454 32.3264 7.5539 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.15 0.08 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.16 -0.10 0.25 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.24 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -0.07 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.15 0.10 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.25 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.30 0.17 -0.03 0.00 -0.00 -0.00 0.07 0.06 -0.24 27 6 0.18 -0.07 -0.06 -0.00 0.00 0.00 -0.16 -0.07 0.36 28 6 -0.28 0.19 -0.08 0.00 0.00 -0.00 0.02 0.12 -0.31 29 6 0.38 -0.21 0.01 -0.00 0.00 0.00 -0.07 -0.03 0.15 30 6 -0.18 0.09 0.02 0.00 0.00 -0.00 0.15 0.07 -0.33 31 6 0.20 -0.17 0.14 -0.00 -0.00 0.00 0.00 -0.14 0.32 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.07 -0.04 0.01 -0.01 0.00 0.00 -0.06 0.03 -0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.02 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.06 0.05 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.31 -0.16 -0.05 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.03 -0.05 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.16 0.05 0.00 -0.00 -0.00 41 1 0.01 -0.10 0.22 0.00 0.00 -0.00 0.28 -0.01 -0.32 42 1 -0.47 0.23 0.07 0.00 -0.00 0.00 0.03 -0.09 0.17 43 1 -0.10 0.12 -0.14 -0.00 -0.00 0.00 -0.25 0.01 0.29 44 1 0.01 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.04 45 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.05 -0.01 46 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2369.0050 3077.8730 3119.0263 Red. masses -- 12.6768 1.0351 1.0612 Frc consts -- 41.9172 5.7774 6.0824 IR Inten -- 51.1249 17.2549 7.4337 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.40 0.23 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 -0.04 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.55 -0.32 0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.22 -0.16 0.07 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.49 0.41 -0.19 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.22 0.64 46 1 0.00 -0.00 -0.00 -0.42 0.27 -0.10 -0.03 0.02 -0.01 47 1 -0.00 -0.00 -0.00 0.51 0.35 -0.10 -0.01 -0.01 0.00 48 1 -0.00 0.00 -0.00 -0.01 -0.18 0.56 0.00 0.00 -0.01 124 125 126 A A A Frequencies -- 3124.1669 3162.8886 3180.3713 Red. masses -- 1.0826 1.1032 1.1028 Frc consts -- 6.2256 6.5024 6.5723 IR Inten -- 3.3249 19.5689 5.2538 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.06 0.04 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.00 0.05 0.05 -0.06 -0.07 0.03 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.74 -0.54 0.22 -0.02 0.01 -0.00 0.11 -0.08 0.03 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.14 -0.12 0.05 -0.00 0.00 -0.00 -0.05 0.04 -0.02 45 1 0.03 0.07 -0.21 -0.00 -0.00 0.00 0.01 0.02 -0.07 46 1 -0.10 0.06 -0.02 -0.06 0.06 -0.03 0.69 -0.46 0.16 47 1 -0.04 -0.03 0.01 -0.58 -0.40 0.10 0.22 0.17 -0.05 48 1 0.00 0.01 -0.04 -0.00 -0.20 0.66 -0.02 -0.12 0.39 127 128 129 A A A Frequencies -- 3183.6435 3215.3846 3227.8908 Red. masses -- 1.1071 1.0884 1.0892 Frc consts -- 6.6115 6.6302 6.6865 IR Inten -- 2.6917 4.8284 0.9929 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.03 0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.03 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.74 -0.36 -0.35 -0.04 0.02 0.02 38 1 -0.00 0.00 0.00 -0.07 -0.00 0.43 0.00 0.00 -0.01 39 1 0.00 -0.00 -0.00 0.03 -0.02 -0.02 0.71 -0.32 -0.32 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.08 -0.01 0.53 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.53 -0.44 0.20 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.11 -0.21 0.64 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.07 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3233.3275 3235.7528 3243.9056 Red. masses -- 1.0892 1.0956 1.0954 Frc consts -- 6.7092 6.7587 6.7917 IR Inten -- 1.1595 2.9810 0.5025 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.08 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.02 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.36 0.17 0.16 0.04 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.13 -0.01 0.88 0.01 0.00 -0.07 39 1 -0.00 0.00 0.00 -0.05 0.02 0.02 -0.45 0.20 0.20 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.06 -0.12 -0.01 0.83 41 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.07 0.19 -0.51 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.60 -0.47 0.32 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3247.5723 3267.4269 3287.4839 Red. masses -- 1.0964 1.0915 1.0954 Frc consts -- 6.8132 6.8659 6.9751 IR Inten -- 0.2365 8.4100 5.3212 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.00 -0.03 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.04 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 0.05 -0.04 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.01 0.38 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.33 -0.21 0.45 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 0.01 -0.00 0.72 -0.55 0.41 -0.00 0.00 -0.00 42 1 -0.11 -0.28 0.77 -0.00 -0.01 0.02 0.00 0.00 -0.00 43 1 0.40 -0.31 0.21 -0.01 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3291.2788 3292.8147 3646.7041 Red. masses -- 1.1008 1.0950 1.0665 Frc consts -- 7.0258 6.9955 8.3566 IR Inten -- 0.4923 5.0995 489.1464 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.06 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.05 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.04 0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.05 0.02 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.52 -0.01 -0.29 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.44 -0.29 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.41 0.90 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.49 -0.18 0.84 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7702.47398******************** X 0.08725 0.97370 -0.21046 Y -0.50747 0.22524 0.83171 Z 0.85724 0.03424 0.51378 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01124 0.00355 0.00317 Rotational constants (GHZ): 0.23431 0.07405 0.06609 Zero-point vibrational energy 948808.5 (Joules/Mol) 226.77067 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.42 34.43 38.66 46.99 53.06 (Kelvin) 70.53 92.43 100.31 114.85 124.92 155.98 202.24 222.60 232.22 254.45 281.16 297.08 324.98 335.04 371.97 401.67 414.08 424.76 448.34 477.60 496.29 557.90 568.28 587.80 588.08 600.62 629.83 647.80 679.33 695.99 776.52 788.49 814.25 821.23 834.48 848.60 864.39 909.64 933.02 947.41 950.42 981.71 1009.26 1017.96 1039.17 1054.37 1063.50 1113.06 1125.87 1131.87 1136.80 1161.10 1195.15 1223.20 1223.54 1250.60 1268.09 1295.88 1297.75 1307.45 1343.99 1356.59 1389.91 1403.78 1407.90 1429.85 1445.78 1481.67 1495.18 1497.67 1525.05 1546.48 1577.49 1618.46 1628.52 1656.63 1665.77 1682.96 1707.23 1727.99 1749.30 1761.17 1786.84 1792.72 1797.41 1809.49 1831.96 1899.37 1911.93 1916.41 1923.30 1948.11 1981.20 1984.30 1991.15 2006.88 2015.08 2034.38 2062.12 2090.66 2105.43 2130.87 2158.11 2163.16 2168.50 2172.20 2201.31 2228.46 2268.38 2282.68 2287.64 2347.02 2401.42 2425.10 2436.25 3408.47 4428.37 4487.58 4494.98 4550.69 4575.84 4580.55 4626.22 4644.21 4652.04 4655.53 4667.26 4672.53 4701.10 4729.96 4735.42 4737.63 5246.79 Zero-point correction= 0.361382 (Hartree/Particle) Thermal correction to Energy= 0.387664 Thermal correction to Enthalpy= 0.388608 Thermal correction to Gibbs Free Energy= 0.301461 Sum of electronic and zero-point Energies= -1793.881159 Sum of electronic and thermal Energies= -1793.854877 Sum of electronic and thermal Enthalpies= -1793.853932 Sum of electronic and thermal Free Energies= -1793.941079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.263 100.790 183.416 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.881 Vibrational 241.485 94.828 102.420 Vibration 1 0.593 1.987 7.415 Vibration 2 0.593 1.985 6.278 Vibration 3 0.593 1.984 6.048 Vibration 4 0.594 1.983 5.661 Vibration 5 0.594 1.982 5.420 Vibration 6 0.595 1.978 4.856 Vibration 7 0.597 1.971 4.323 Vibration 8 0.598 1.969 4.161 Vibration 9 0.600 1.963 3.895 Vibration 10 0.601 1.958 3.730 Vibration 11 0.606 1.942 3.297 Vibration 12 0.615 1.913 2.796 Vibration 13 0.620 1.897 2.613 Vibration 14 0.622 1.890 2.533 Vibration 15 0.628 1.871 2.361 Vibration 16 0.636 1.846 2.176 Vibration 17 0.641 1.831 2.075 Vibration 18 0.650 1.802 1.911 Vibration 19 0.654 1.791 1.857 Vibration 20 0.667 1.748 1.672 Vibration 21 0.679 1.712 1.539 Vibration 22 0.685 1.696 1.487 Vibration 23 0.689 1.683 1.444 Vibration 24 0.700 1.652 1.354 Vibration 25 0.714 1.612 1.251 Vibration 26 0.723 1.586 1.189 Vibration 27 0.756 1.496 1.009 Vibration 28 0.762 1.481 0.981 Vibration 29 0.773 1.452 0.932 Vibration 30 0.773 1.451 0.931 Vibration 31 0.780 1.432 0.901 Vibration 32 0.798 1.388 0.834 Vibration 33 0.809 1.360 0.795 Vibration 34 0.829 1.312 0.732 Vibration 35 0.840 1.286 0.700 Vibration 36 0.895 1.162 0.566 Vibration 37 0.903 1.144 0.548 Vibration 38 0.922 1.105 0.512 Vibration 39 0.927 1.094 0.503 Vibration 40 0.937 1.075 0.485 Vibration 41 0.947 1.054 0.468 Vibration 42 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.217541-138 -138.662458 -319.282109 Total V=0 0.364421D+28 27.561604 63.462937 Vib (Bot) 0.236303-154 -154.626532 -356.040747 Vib (Bot) 1 0.153510D+02 1.186137 2.731181 Vib (Bot) 2 0.865359D+01 0.937196 2.157974 Vib (Bot) 3 0.770627D+01 0.886844 2.042035 Vib (Bot) 4 0.633862D+01 0.801995 1.846661 Vib (Bot) 5 0.561164D+01 0.749090 1.724842 Vib (Bot) 6 0.421743D+01 0.625048 1.439226 Vib (Bot) 7 0.321294D+01 0.506903 1.167187 Vib (Bot) 8 0.295828D+01 0.471039 1.084607 Vib (Bot) 9 0.257990D+01 0.411603 0.947751 Vib (Bot) 10 0.236927D+01 0.374615 0.862583 Vib (Bot) 11 0.188986D+01 0.276431 0.636505 Vib (Bot) 12 0.144632D+01 0.160264 0.369022 Vib (Bot) 13 0.130878D+01 0.116867 0.269097 Vib (Bot) 14 0.125205D+01 0.097622 0.224782 Vib (Bot) 15 0.113693D+01 0.055733 0.128329 Vib (Bot) 16 0.102213D+01 0.009507 0.021890 Vib (Bot) 17 0.963269D+00 -0.016253 -0.037423 Vib (Bot) 18 0.873538D+00 -0.058718 -0.135204 Vib (Bot) 19 0.844748D+00 -0.073273 -0.168717 Vib (Bot) 20 0.751817D+00 -0.123888 -0.285263 Vib (Bot) 21 0.688980D+00 -0.161794 -0.372543 Vib (Bot) 22 0.665255D+00 -0.177012 -0.407585 Vib (Bot) 23 0.645907D+00 -0.189830 -0.437100 Vib (Bot) 24 0.606252D+00 -0.217347 -0.500460 Vib (Bot) 25 0.562196D+00 -0.250112 -0.575904 Vib (Bot) 26 0.536624D+00 -0.270330 -0.622458 Vib (Bot) 27 0.463732D+00 -0.333733 -0.768449 Vib (Bot) 28 0.452916D+00 -0.343983 -0.792049 Vib (Bot) 29 0.433532D+00 -0.362979 -0.835791 Vib (Bot) 30 0.433257D+00 -0.363254 -0.836423 Vib (Bot) 31 0.421437D+00 -0.375268 -0.864086 Vib (Bot) 32 0.395607D+00 -0.402736 -0.927334 Vib (Bot) 33 0.380803D+00 -0.419300 -0.965473 Vib (Bot) 34 0.356588D+00 -0.447834 -1.031175 Vib (Bot) 35 0.344630D+00 -0.462647 -1.065284 Vib (Bot) 36 0.293639D+00 -0.532187 -1.225406 Vib (Bot) 37 0.286899D+00 -0.542271 -1.248626 Vib (Bot) 38 0.273043D+00 -0.563768 -1.298124 Vib (Bot) 39 0.269431D+00 -0.569553 -1.311445 Vib (Bot) 40 0.262730D+00 -0.580490 -1.336628 Vib (Bot) 41 0.255817D+00 -0.592070 -1.363292 Vib (Bot) 42 0.248344D+00 -0.604946 -1.392940 Vib (V=0) 0.395849D+12 11.597530 26.704299 Vib (V=0) 1 0.158591D+02 1.200280 2.763746 Vib (V=0) 2 0.916802D+01 0.962276 2.215721 Vib (V=0) 3 0.822248D+01 0.915003 2.106872 Vib (V=0) 4 0.685831D+01 0.836217 1.925461 Vib (V=0) 5 0.613387D+01 0.787734 1.813826 Vib (V=0) 6 0.474697D+01 0.676416 1.557506 Vib (V=0) 7 0.375162D+01 0.574218 1.322186 Vib (V=0) 8 0.350023D+01 0.544097 1.252830 Vib (V=0) 9 0.312791D+01 0.495254 1.140364 Vib (V=0) 10 0.292146D+01 0.465599 1.072082 Vib (V=0) 11 0.245489D+01 0.390032 0.898081 Vib (V=0) 12 0.203031D+01 0.307562 0.708187 Vib (V=0) 13 0.190104D+01 0.278991 0.642401 Vib (V=0) 14 0.184819D+01 0.266748 0.614209 Vib (V=0) 15 0.174202D+01 0.241052 0.555043 Vib (V=0) 16 0.163787D+01 0.214280 0.493398 Vib (V=0) 17 0.158530D+01 0.200113 0.460777 Vib (V=0) 18 0.150651D+01 0.177973 0.409798 Vib (V=0) 19 0.148163D+01 0.170740 0.393144 Vib (V=0) 20 0.140290D+01 0.147027 0.338542 Vib (V=0) 21 0.135129D+01 0.130748 0.301059 Vib (V=0) 22 0.133220D+01 0.124571 0.286835 Vib (V=0) 23 0.131682D+01 0.119527 0.275220 Vib (V=0) 24 0.128584D+01 0.109186 0.251411 Vib (V=0) 25 0.125237D+01 0.097734 0.225040 Vib (V=0) 26 0.123346D+01 0.091125 0.209824 Vib (V=0) 27 0.118194D+01 0.072597 0.167160 Vib (V=0) 28 0.117464D+01 0.069903 0.160958 Vib (V=0) 29 0.116178D+01 0.065123 0.149951 Vib (V=0) 30 0.116160D+01 0.065056 0.149797 Vib (V=0) 31 0.115392D+01 0.062175 0.143163 Vib (V=0) 32 0.113758D+01 0.055981 0.128901 Vib (V=0) 33 0.112850D+01 0.052501 0.120888 Vib (V=0) 34 0.111413D+01 0.046936 0.108073 Vib (V=0) 35 0.110726D+01 0.044251 0.101892 Vib (V=0) 36 0.107985D+01 0.033363 0.076820 Vib (V=0) 37 0.107646D+01 0.032000 0.073682 Vib (V=0) 38 0.106970D+01 0.029260 0.067374 Vib (V=0) 39 0.106797D+01 0.028560 0.065762 Vib (V=0) 40 0.106482D+01 0.027278 0.062810 Vib (V=0) 41 0.106164D+01 0.025978 0.059817 Vib (V=0) 42 0.105828D+01 0.024600 0.056643 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.256289D+08 7.408730 17.059232 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 -0.000001153 -0.000000902 2 9 0.000000009 -0.000000548 -0.000000440 3 9 0.000001040 0.000001075 0.000000617 4 8 0.000000261 0.000000321 0.000000157 5 7 -0.000000757 0.000000301 0.000000347 6 7 -0.000000743 0.000000426 0.000000714 7 7 -0.000001057 0.000000824 0.000000880 8 7 0.000000100 -0.000000398 -0.000000278 9 7 -0.000000212 0.000000477 0.000000658 10 6 -0.000001007 0.000000833 0.000000936 11 6 -0.000000686 0.000000564 0.000000534 12 6 -0.000000584 -0.000000200 -0.000000017 13 6 0.000000171 -0.000000018 -0.000000035 14 6 0.000000397 -0.000000422 -0.000000403 15 6 0.000000938 -0.000000379 -0.000000540 16 6 -0.000000042 -0.000000496 -0.000000653 17 6 -0.000000175 -0.000001017 -0.000000761 18 6 -0.000000219 -0.000000577 -0.000000193 19 6 -0.000000343 0.000000399 0.000000354 20 6 -0.000000129 -0.000000327 -0.000000311 21 6 -0.000000585 -0.000000433 -0.000000407 22 6 -0.000000660 -0.000000238 0.000000022 23 6 -0.000000193 0.000000103 0.000000159 24 6 0.000000072 0.000000341 0.000000060 25 6 0.000000033 0.000000098 0.000000098 26 6 0.000000304 0.000000127 0.000000037 27 6 0.000000627 0.000000527 0.000000276 28 6 0.000000812 0.000000706 0.000000301 29 6 0.000000703 0.000000431 0.000000153 30 6 0.000000424 0.000000006 -0.000000119 31 6 0.000000197 -0.000000113 -0.000000120 32 1 -0.000001123 0.000001070 0.000001169 33 1 -0.000000652 0.000000321 0.000000533 34 1 0.000000197 0.000000207 0.000000089 35 1 0.000000203 -0.000000682 -0.000000615 36 1 -0.000000409 -0.000001219 -0.000000943 37 1 -0.000000750 -0.000000811 -0.000000442 38 1 -0.000000828 -0.000000410 -0.000000068 39 1 0.000000318 0.000000624 0.000000453 40 1 0.000000393 0.000000216 0.000000107 41 1 0.000000695 0.000000735 0.000000439 42 1 0.000000840 0.000000547 0.000000249 43 1 0.000000336 -0.000000195 -0.000000245 44 1 -0.000000602 -0.000000365 -0.000000120 45 1 -0.000000631 -0.000000248 -0.000000027 46 1 0.000001100 -0.000000109 -0.000000363 47 1 0.000001109 -0.000000651 -0.000000822 48 1 0.000001127 -0.000000269 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000188 RMS 0.000000033 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00202 0.00254 0.00303 0.00316 0.00436 Eigenvalues --- 0.00750 0.00824 0.00990 0.01415 0.01433 Eigenvalues --- 0.01587 0.01645 0.01720 0.01745 0.01836 Eigenvalues --- 0.01914 0.02032 0.02166 0.02208 0.02273 Eigenvalues --- 0.02331 0.02333 0.02371 0.02498 0.02520 Eigenvalues --- 0.02670 0.02714 0.02819 0.02858 0.03356 Eigenvalues --- 0.03750 0.03762 0.03833 0.04384 0.04422 Eigenvalues --- 0.04610 0.04624 0.04732 0.04942 0.05104 Eigenvalues --- 0.05211 0.05520 0.05867 0.06470 0.07323 Eigenvalues --- 0.07769 0.08230 0.08303 0.09334 0.09608 Eigenvalues --- 0.10436 0.10715 0.11049 0.11547 0.11565 Eigenvalues --- 0.11753 0.11901 0.11956 0.12047 0.12352 Eigenvalues --- 0.12788 0.13759 0.15072 0.15388 0.16076 Eigenvalues --- 0.16845 0.17269 0.17681 0.17813 0.17913 Eigenvalues --- 0.18548 0.18642 0.19075 0.19434 0.19667 Eigenvalues --- 0.19877 0.20634 0.21183 0.21359 0.22636 Eigenvalues --- 0.23094 0.23130 0.23561 0.24556 0.25069 Eigenvalues --- 0.26459 0.27274 0.28360 0.28897 0.30373 Eigenvalues --- 0.30604 0.31373 0.31659 0.32121 0.34362 Eigenvalues --- 0.34749 0.34973 0.35171 0.35238 0.35365 Eigenvalues --- 0.35459 0.36126 0.36625 0.36657 0.36741 Eigenvalues --- 0.36863 0.36957 0.37184 0.37350 0.37894 Eigenvalues --- 0.37995 0.38104 0.38261 0.38488 0.38696 Eigenvalues --- 0.40789 0.41290 0.43117 0.43424 0.43464 Eigenvalues --- 0.43916 0.44461 0.45224 0.47333 0.47556 Eigenvalues --- 0.48325 0.48342 0.48911 0.49147 0.49552 Eigenvalues --- 0.50203 0.52080 0.52743 0.53311 0.53770 Eigenvalues --- 0.59092 0.63172 1.26403 Angle between quadratic step and forces= 80.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93835 R19 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 -0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96359 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93056 -0.00000 0.00000 -0.00000 -0.00000 1.93056 A19 1.91935 -0.00000 0.00000 0.00000 0.00000 1.91935 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93037 -0.00000 0.00000 -0.00000 -0.00000 1.93037 A27 1.93621 0.00000 0.00000 0.00000 0.00000 1.93621 A28 1.91501 0.00000 0.00000 -0.00000 -0.00000 1.91501 A29 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A30 1.91551 -0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 0.00000 0.00000 0.00000 0.00000 2.20946 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10785 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.14468 0.00000 0.00000 0.00000 0.00000 3.14468 A85 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 D1 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D3 0.00840 -0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.10463 -0.00000 0.00000 0.00000 0.00000 -3.10463 D5 1.18929 -0.00000 0.00000 -0.00000 -0.00000 1.18929 D6 -0.92880 0.00000 0.00000 -0.00000 -0.00000 -0.92880 D7 -3.03232 0.00000 0.00000 -0.00000 -0.00000 -3.03232 D8 0.01233 0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 0.00000 0.00000 0.00000 0.00000 3.04806 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03822 -0.00000 0.00000 -0.00000 -0.00000 -3.03822 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10633 D14 -1.58724 0.00000 0.00000 0.00000 0.00000 -1.58724 D15 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 D16 0.50357 0.00000 0.00000 0.00000 0.00000 0.50357 D17 1.42501 0.00000 0.00000 0.00000 0.00000 1.42501 D18 -0.71510 0.00000 0.00000 0.00000 0.00000 -0.71510 D19 -2.76737 0.00000 0.00000 0.00000 0.00000 -2.76737 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D30 0.88130 -0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00776 0.00000 0.00000 0.00000 0.00000 3.00777 D32 -1.16145 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01113 -0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14560 0.00000 0.00000 0.00000 0.00000 -1.14559 D35 0.96838 0.00000 0.00000 0.00000 0.00000 0.96838 D36 -1.17290 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95356 0.00000 0.00000 0.00000 0.00000 0.95356 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02053 0.00000 0.00000 0.00000 0.00000 -1.02053 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09888 D41 -3.11900 0.00000 0.00000 0.00000 0.00000 -3.11900 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D43 -1.02313 0.00000 0.00000 0.00000 0.00000 -1.02313 D44 1.04217 0.00000 0.00000 0.00000 0.00000 1.04217 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04568 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05279 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04909 0.00000 0.00000 -0.00000 -0.00000 -0.04909 D49 3.13922 0.00000 0.00000 -0.00000 -0.00000 3.13922 D50 2.02708 0.00000 0.00000 -0.00000 -0.00000 2.02708 D51 -1.06780 0.00000 0.00000 -0.00000 -0.00000 -1.06780 D52 -2.15168 -0.00000 0.00000 -0.00000 -0.00000 -2.15168 D53 1.03663 -0.00000 0.00000 -0.00000 -0.00000 1.03663 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09734 0.00000 0.00000 0.00000 0.00000 3.09734 D56 -1.08689 0.00000 0.00000 0.00000 0.00000 -1.08689 D57 -1.12103 -0.00000 0.00000 0.00000 0.00000 -1.12103 D58 0.97821 -0.00000 0.00000 0.00000 0.00000 0.97821 D59 3.07717 -0.00000 0.00000 0.00000 0.00000 3.07717 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33916 -0.00000 0.00000 -0.00000 -0.00000 2.33916 D64 -0.80060 -0.00000 0.00000 -0.00000 -0.00000 -0.80060 D65 -1.81223 0.00000 0.00000 -0.00000 -0.00000 -1.81223 D66 1.33120 0.00000 0.00000 -0.00000 -0.00000 1.33120 D67 0.27659 -0.00000 0.00000 -0.00000 -0.00000 0.27659 D68 -2.86317 -0.00000 0.00000 -0.00000 -0.00000 -2.86317 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D71 3.09600 -0.00000 0.00000 -0.00000 -0.00000 3.09600 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84878 -0.00000 0.00000 -0.00000 -0.00000 2.84877 D74 -0.29227 -0.00000 0.00000 -0.00000 -0.00000 -0.29227 D75 -0.30746 -0.00000 0.00000 -0.00000 -0.00000 -0.30746 D76 2.83468 -0.00000 0.00000 -0.00000 -0.00000 2.83468 D77 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D78 -0.03686 -0.00000 0.00000 -0.00000 -0.00000 -0.03686 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D82 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 -0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D90 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D94 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D95 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 -0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13113 -0.00000 0.00000 0.00000 0.00000 -3.13113 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00981 0.00000 0.00000 -0.00000 -0.00000 -0.00981 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.743433D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7391 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7166 -DE/DX = 0.0 ! ! R3 R(2,31) 1.358 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3414 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4007 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9749 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3481 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4382 -DE/DX = 0.0 ! ! R10 R(6,10) 1.321 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3579 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3178 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3024 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3756 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1626 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,33) 1.081 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5549 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0915 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0917 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5636 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5201 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5328 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5015 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0939 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0934 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0932 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3714 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0808 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4669 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4301 -DE/DX = 0.0 ! ! R33 R(20,21) 1.402 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4017 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0859 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4021 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0853 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4012 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3866 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0853 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0848 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3944 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3963 -DE/DX = 0.0 ! ! R45 R(27,28) 1.388 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3884 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3918 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3862 -DE/DX = 0.0 ! ! R51 R(30,43) 1.085 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5301 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.5943 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7513 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.3546 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5555 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.1324 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.1742 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.5053 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.4597 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.4561 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.0826 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.476 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8207 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.703 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2171 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.5941 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4772 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6127 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9706 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8586 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.0925 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5178 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0635 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.712 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.8045 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6023 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9364 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.722 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.3012 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7504 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5291 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.5537 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8006 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7876 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4137 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8614 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3931 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5276 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.508 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.0169 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4751 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4056 -DE/DX = 0.0 ! ! A43 A(1,17,36) 121.0082 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5622 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0452 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3576 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5925 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.3203 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.702 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9777 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7706 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.0368 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1786 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8062 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5966 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.5941 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9594 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1626 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8777 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8703 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6133 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.5162 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6929 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1157 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.1904 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.1978 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4447 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.3062 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0179 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4309 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5457 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.8527 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9903 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.1569 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.3834 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.0344 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5821 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2742 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5854 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1404 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4776 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.658 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.8613 -DE/DX = 0.0 ! ! A84 L(9,19,23,32,-1) 180.1772 -DE/DX = 0.0 ! ! A85 L(9,19,23,32,-2) 180.0368 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.045 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) -179.9494 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4811 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -177.8823 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.1413 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -53.2161 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -173.7391 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.7066 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.6412 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.8686 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.301 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.077 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 6.0925 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.9421 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.4387 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.8523 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 81.6471 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -40.9721 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -158.5584 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.3471 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2085 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1487 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6963 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5997 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.5779 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4093 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.4947 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8023 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9352 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 50.4951 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.3323 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -66.5457 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 172.5252 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -65.6377 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 55.4843 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -67.2021 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.6351 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.7571 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.4722 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.9614 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.7056 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.9454 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.621 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.712 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.9131 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.6533 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.3203 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.8128 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.8638 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.1432 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1802 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -123.282 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.3946 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.1865 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4644 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2743 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.2304 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0475 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3088 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6872 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0349 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2264 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.0238 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.8712 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.8331 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.272 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.8473 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.0477 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8184 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9822 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.3876 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.8118 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.2227 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.7461 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.6161 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.415 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2569 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -2.1119 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.774 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 177.8571 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4508 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1791 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5796 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.7905 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4006 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7572 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.2422 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.1144 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9771 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1748 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.6141 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.1882 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8318 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.0478 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3663 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7541 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0156 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6415 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8629 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2371 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.5008 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.6521 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0428 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.1102 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -2.0042 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.3353 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4008 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0614 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9903 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1282 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.847 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.0151 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9682 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0847 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.1063 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.7773 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0018 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9971 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8799 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.1154 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4333 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0825 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5621 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.335072D+01 0.851669D+01 0.284086D+02 x -0.320622D+01 -0.814940D+01 -0.271835D+02 y 0.106898D+00 0.271708D+00 0.906320D+00 z -0.967509D+00 -0.245916D+01 -0.820288D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.278837D+03 0.413194D+02 0.459740D+02 aniso 0.212978D+03 0.315600D+02 0.351153D+02 xx 0.293361D+03 0.434716D+02 0.483687D+02 yx -0.425777D+02 -0.630937D+01 -0.702012D+01 yy 0.198943D+03 0.294803D+02 0.328012D+02 zx 0.365341D+02 0.541380D+01 0.602366D+01 zy -0.808613D+02 -0.119824D+02 -0.133322D+02 zz 0.344207D+03 0.510063D+02 0.567521D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.36222441 -15.29858180 2.25635097 9 -5.75216394 -20.42435855 2.84298536 9 1.71874391 -18.15134491 -3.80974794 8 -7.10657496 -16.17704043 -3.81335893 7 -8.16877999 -21.34571291 -4.10103194 7 -9.26850840 -20.86453584 -6.34930226 7 -6.11574376 -23.72569764 -6.79369222 7 -11.65082028 -14.27169589 -2.13988754 7 -19.30505223 -9.04230648 -13.16069143 6 -7.97626568 -22.34142612 -7.89224019 6 -6.28617566 -23.03448987 -4.40739238 6 -8.88598574 -19.93524774 -1.89143911 6 -7.19688064 -17.55458499 -1.55489633 6 -8.25820051 -15.88132693 0.63708394 6 -6.62833279 -13.51699569 1.01670139 6 -10.92909530 -15.12127771 0.05441886 6 -15.42391095 -14.14987061 0.03098262 6 -14.19132704 -13.72495167 -2.20868761 6 -18.43829763 -9.84705053 -11.30923864 6 -15.30860553 -12.74947100 -4.55057956 6 -17.92835936 -12.78171312 -4.94434471 6 -18.96300333 -11.82811221 -7.15285368 6 -17.37722460 -10.83194743 -9.02725949 6 -14.75467107 -10.81143019 -8.66222082 6 -13.73856821 -11.76328481 -6.44242204 6 -4.51301709 -18.39804943 -0.97413940 6 -2.55814643 -17.84789095 -2.65328487 6 -0.12819800 -18.70582895 -2.16459160 6 0.45040299 -20.12215165 -0.03312489 6 -1.48434986 -20.68469951 1.65724632 6 -3.90767065 -19.82080321 1.16406983 1 -8.40312403 -22.43184486 -9.88813096 1 -5.12296339 -23.68854245 -2.86082022 1 -8.79290684 -15.48259676 -4.07384882 1 -8.25793480 -17.00653012 2.37114922 1 -17.38402036 -13.80617112 0.49063555 1 -19.16986568 -13.59808486 -3.52894612 1 -20.99122428 -11.86250440 -7.45529110 1 -13.53423784 -10.04529996 -10.12170222 1 -11.71046266 -11.74221241 -6.14489748 1 -2.96029048 -16.77184480 -4.34703787 1 2.37113067 -20.76515332 0.28108007 1 -1.14230739 -21.78434647 3.35374438 1 -8.76962328 -21.14919196 -0.22799280 1 -10.85083996 -19.37149267 -2.16938826 1 -6.53210404 -12.44426649 -0.74356146 1 -7.42190778 -12.30855385 2.49282253 1 -4.70774776 -14.04599003 1.56347691 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.335072D+01 0.851669D+01 0.284086D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.335072D+01 0.851669D+01 0.284086D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.278837D+03 0.413194D+02 0.459740D+02 aniso 0.212978D+03 0.315600D+02 0.351153D+02 xx 0.322701D+03 0.478194D+02 0.532063D+02 yx -0.606323D+02 -0.898479D+01 -0.999692D+01 yy 0.192028D+03 0.284556D+02 0.316611D+02 zx 0.479671D+02 0.710800D+01 0.790871D+01 zy -0.590814D+02 -0.875496D+01 -0.974121D+01 zz 0.321782D+03 0.476831D+02 0.530546D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\14-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\Isavuconazole_GALJUC_2113413\\0,1\S,-2.9980556 453,7.9598659942,6.6795510962\F,-2.0648685629,10.7754628967,2.82305059 62\F,2.4199518427,9.5549190167,0.0182624685\O,1.0448538432,8.400302041 5,4.4542356516\N,1.0925607272,11.1151144354,5.1233045075\N,2.056458347 1,10.8089466014,6.0155661458\N,2.8003956456,12.3538296196,4.5353501099 \N,-0.5226519584,7.3641240093,6.4673714584\N,3.8194977204,4.3170341856 ,11.9388087847\C,3.0542387712,11.5800157588,5.6219224974\C,1.557301573 ,12.0264970519,4.2453584243\C,-0.1538469283,10.3976308713,5.1250327125 \C,-0.0953009499,9.1656876614,4.178130203\C,-1.3888081909,8.3046391481 ,4.352357229\C,-1.3609447244,7.0813160447,3.4291439114\C,-1.5125228456 ,7.8594400139,5.7809791903\C,-2.2015092607,7.2890619205,8.0441370133\C ,-0.8839139214,7.0420215089,7.7550542436\C,3.0248915825,4.784671561,11 .2306102692\C,0.1185045834,6.4726855181,8.6621626672\C,-0.0830937895,6 .4502479049,10.0494013004\C,0.8647206382,5.8957686706,10.8946559913\C, 2.0443167368,5.3572704785,10.3612753249\C,2.2610368625,5.3854578547,8. 9772063366\C,1.3046430906,5.9389719103,8.1395855084\C,0.0324125215,9.6 551237149,2.7446412426\C,1.1752787637,9.3603784632,2.0020629508\C,1.31 08868131,9.852730506,0.7114568905\C,0.3380103287,10.6448610963,0.11670 59805\C,-0.8073024632,10.9465990348,0.8475913909\C,-0.9396996377,10.45 11038788,2.1354259392\H,4.0006017629,11.5887796098,6.144559211\H,0.960 6066591,12.4130238783,3.4310879257\H,0.9096768925,8.0075728803,5.33619 82408\H,-2.2527173962,8.9288791769,4.1062571407\H,-2.7388853048,7.0905 17928,8.9606135098\H,-0.9797745645,6.890245153,10.4755576285\H,0.70753 70967,5.883424532,11.9684500704\H,3.1774402657,4.9710179004,8.56930445 43\H,1.4644635656,5.9582746214,7.0668254099\H,1.9578176511,8.757773752 5,2.44632676\H,0.4812566719,11.0142347734,-0.8930203181\H,-1.600144011 ,11.5609758768,0.4337393654\H,-0.9630975819,11.0690565852,4.832434935\ H,-0.3212191527,10.0702185285,6.1529007997\H,-0.4683279866,6.485589396 2,3.6312722802\H,-2.2451233031,6.457314203,3.5850257168\H,-1.336912777 7,7.3943318323,2.3820288337\\Version=ES64L-G16RevA.03\HF=-1794.2425407 \RMSD=2.030e-09\RMSF=5.575e-07\ZeroPoint=0.3613821\Thermal=0.387664\Di pole=-3.2062211,0.1068981,-0.9675092\DipoleDeriv=-0.2292064,0.0015067, 0.1749624,0.1651229,0.0336126,0.092293,-0.1104096,0.1697349,-0.2063264 ,-0.7255395,0.1453452,0.4039905,0.1867029,-0.2224636,-0.0340383,0.3032 895,-0.0158239,-0.5132961,-0.8218578,0.1518058,0.6262894,0.1915086,-0. 1768388,-0.1454721,0.432558,-0.071202,-0.5727037,-0.5861566,0.0039639, 0.0146435,-0.0554808,-0.7941231,0.239544,-0.0516121,0.1520205,-0.70783 96,-0.5156543,-0.3258803,0.0551901,-0.1760113,-0.2355066,-0.0497062,0. 0018081,-0.0327755,-0.0542161,-0.0412818,0.0934914,-0.0023333,-0.10614 24,-0.3588939,0.1233567,0.1671866,0.2567146,-0.3356793,-0.6273249,-0.2 722707,-0.0716203,-0.1023656,-0.4248498,0.0651802,-0.0996237,-0.004295 5,-0.3942695,-0.7677369,0.0543103,0.0377731,0.1569708,-0.4080059,0.294 0616,-0.1233014,0.2050013,-0.556373,-0.4024754,0.0668015,-0.1299426,0. 0540627,-0.3656125,0.0750398,-0.1064829,0.0720293,-0.3967585,0.2951012 ,-0.0164182,0.1335124,-0.029204,0.089392,-0.1639472,0.1948101,-0.09875 27,0.3036998,0.4286602,0.2867382,0.020216,0.284212,0.337574,-0.0425601 ,-0.1269194,-0.1829771,0.1351835,0.4055465,0.2265402,0.0146662,0.15874 84,0.2176317,0.118608,-0.0030832,-0.0186988,0.0527895,0.3625414,0.0172 284,-0.0284213,0.0507572,0.6529546,-0.2541066,0.1092335,-0.0560545,0.4 375882,-0.0279097,0.0102747,0.0817857,-0.0772755,0.0199706,-0.1007209, -0.0105598,-0.0145562,-0.0630697,0.0120432,-0.0727334,0.0258154,-0.000 6665,-0.0401496,0.1570553,0.0257184,0.0360329,-0.0506848,0.6145193,0.0 669718,-0.4609545,-0.1116172,-0.0231174,-0.037032,-0.2911632,-0.171764 6,0.5629599,0.0490548,-0.0978144,0.0387926,-0.1582999,-0.1605381,-0.07 11537,0.2227184,-0.049816,-0.160573,0.0649481,-0.0577881,0.1512806,-0. 1058709,0.1830101,-0.1527222,0.2280884,-0.2037126,0.3269011,0.2961948, -0.1134566,0.2504041,-0.0958966,0.2197568,-0.135642,0.2153637,-0.13128 84,0.2474288,0.2405662,-0.1552759,0.2607992,-0.0693897,0.1065475,-0.10 16345,0.1617854,-0.1039874,0.229228,-0.0274937,-0.0293475,-0.1610296,- 0.0485333,-0.1097189,0.0912642,-0.1324419,0.102394,-0.2623598,0.000280 7,-0.05769,0.0860893,-0.0330462,-0.059872,-0.046415,-0.0373598,-0.0027 56,0.1215302,-0.0409168,0.0709582,-0.1389376,0.0526131,0.0045839,0.076 1265,-0.1400679,0.089383,-0.0510268,0.1084998,-0.0986001,-0.0379268,-0 .1079032,-0.0263532,0.0001816,0.0739881,-0.0523546,0.0483896,-0.278638 6,0.1125434,-0.1296988,0.0959661,-0.1677273,0.0467307,-0.0634132,0.016 9256,0.0278943,-0.0647814,-0.1048481,0.1672723,-0.0077545,-0.0959825,- 0.0768637,-0.0999634,-0.0245637,0.0896173,-0.1172961,0.0286454,-0.1088 114,-0.0821153,-0.1230908,0.0807414,0.1687192,-0.0981586,-0.1656007,0. 9289242,-0.1538782,-0.7200431,-0.1876596,0.1823546,0.197408,-0.5184805 ,0.1441169,0.5741613,-0.1224244,-0.0839814,0.163574,0.0283534,-0.09821 94,-0.1425657,-0.0930229,-0.0022065,-0.0367644,-0.0239426,-0.0175679,- 0.102997,-0.109077,-0.0818523,-0.0145887,0.1079167,-0.1152718,0.001090 7,0.6706391,-0.1496992,-0.4009764,-0.1836762,0.1150813,0.0783441,-0.33 63341,0.0681253,0.3265202,0.0045419,-0.0177692,-0.06199,-0.0011183,0.1 070295,0.0211162,-0.0590005,0.0238704,0.0602978,0.0272393,0.0187344,-0 .0426903,0.0192519,0.1417265,0.0531614,-0.0456835,0.0423887,0.0601119, 0.3594903,0.1644126,-0.1718398,0.1377191,0.4505859,-0.2459231,-0.08545 67,-0.1609545,0.4902358,-0.0052996,0.0479638,-0.0125486,0.0517376,0.03 34881,-0.0434278,0.010923,-0.0392586,0.0545129,0.136494,0.009236,-0.00 6457,0.0006655,0.1610385,0.0438522,0.011246,0.0553402,0.0096406,-0.026 2244,0.0670228,0.0452181,0.0717671,0.0791824,-0.0180178,0.0237051,-0.0 203523,0.0939633,0.0845327,0.0217747,0.006985,0.0225992,0.1139334,0.00 8916,0.0072546,0.0143996,-0.0351436,0.009474,0.058495,0.0201606,0.0549 67,0.0972753,-0.0037321,0.0292413,-0.0090941,0.06554,0.1054222,-0.0117 735,0.0363529,-0.0101497,0.1397546,-0.0288707,0.0128547,-0.0021624,-0. 0132145,0.087846,0.0313124,-0.0211663,0.0320096,0.1195967,-0.0027442,- 0.0201492,-0.001862,0.1745483,0.0963792,0.0136227,0.0275216,0.0129256, 0.1162009,0.0477751,0.0284867,0.0448172,0.0011932,0.0337938,0.0646615, -0.0155583,0.060929,0.0916631,0.0383539,-0.0067953,0.0314908,0.0779303 ,-0.0344226,-0.0148921,0.0038166,0.01008,-0.0205634,0.0398814,-0.03498 09,0.0253974,0.1232224,0.0299154,-0.0021752,-0.0377628,-0.0197026,0.09 03453,-0.0609701,0.0484937,0.0599206,-0.0991736,0.0018779,0.0981627,-0 .0118856,0.0343273,0.0525293,-0.0081704,-0.0356405,0.0219542,0.0655114 ,-0.0501313,-0.1079187,0.0199707,-0.0839211,-0.0426935,0.0147258,0.043 2959,0.0044547,0.0799394,0.0821887,0.0292551,0.0085091,0.0288806,0.079 3534,-0.0226921,0.0032607,0.048188,-0.1665564\Polar=293.3608647,-42.57 77344,198.9426604,36.5341216,-80.8612904,344.2074691\Quadrupole=4.9191 607,6.0179181,-10.9370787,-50.0165569,-47.2317996,-5.7278898\PG=C01 [X (C22H17F2N5O1S1)]\NImag=0\\0.29777193,-0.07357031,0.08572178,0.0135279 3,-0.07476724,0.25497726,0.00020605,0.00011649,-0.00023624,0.29031839, -0.00005716,-0.00003654,0.00004486,-0.08200291,0.06272720,-0.00015251, -0.00010774,0.00013772,-0.14449655,0.02215542,0.15753115,-0.00008957,- 0.00003134,0.00016638,-0.00467151,0.00072139,0.00309374,0.31514592,0.0 0001783,-0.00000011,-0.00003511,0.00083754,-0.00085108,-0.00124617,-0. 08504316,0.05740851,0.00008750,0.00002310,-0.00014105,0.00272805,-0.00 106854,-0.00189336,-0.16568477,0.02909019,0.16222081,0.00030996,0.0000 1314,0.00009660,0.00137560,-0.00001951,-0.00101332,0.00053922,-0.00010 944,-0.00027955,0.32127513,-0.00093824,-0.00017340,0.00004027,0.000270 69,0.00052066,0.00005647,-0.00087438,0.00033562,0.00055590,-0.10800756 ,0.25554093,0.00136200,-0.00049866,-0.00071011,-0.00114844,0.00025749, 0.00154356,0.00124766,-0.00035201,-0.00063439,-0.04635143,-0.20858368, 0.52124201,-0.00000758,-0.00001352,0.00006000,0.00050068,-0.00007777,- 0.00086869,0.00040903,-0.00004573,-0.00024182,-0.00009979,0.00299468,- 0.00016238,0.72670174,-0.00000168,-0.00006381,-0.00000277,-0.00010817, 0.00029163,0.00106974,0.00035793,-0.00002459,-0.00023601,-0.00211320,0 .00292204,0.00159569,0.23683172,0.46557922,-0.00029160,0.00004538,0.00 023938,0.00017749,0.00000354,-0.00072631,-0.00009888,0.00002961,0.0000 3784,-0.00192426,-0.00002317,-0.00074018,0.07760091,-0.22816483,0.4731 6820,0.00003067,0.00006884,0.00001364,0.00004076,-0.00011098,-0.000213 78,0.00005610,-0.00004185,-0.00001413,0.00001546,0.00011603,-0.0004703 8,-0.17241543,0.03681244,-0.11327250,0.50791263,-0.00015263,0.00004770 ,0.00007188,0.00002555,0.00004560,-0.00036092,0.00019565,0.00002116,-0 .00014219,-0.00260048,-0.00190505,-0.00271606,0.00463127,-0.10045333,0 .03869692,0.15478831,0.34390428,-0.00005414,-0.00000406,-0.00002670,-0 .00028890,0.00011450,0.00072968,-0.00017468,-0.00003033,0.00011379,-0. 00082189,0.00023341,-0.00053299,-0.06390957,0.05405755,-0.17222983,0.0 3613809,-0.20172134,0.37151512,-0.00000524,-0.00005462,0.00010139,0.00 034290,-0.00022152,-0.00074641,0.00071576,-0.00012409,-0.00041584,0.00 122282,-0.00097242,0.00023059,-0.07535656,-0.07597775,0.04490499,0.014 17379,0.00255561,-0.01537449,0.55651978,-0.00003124,0.00000786,0.00001 687,-0.00018801,0.00008649,-0.00005233,0.00008194,0.00000014,-0.000120 61,-0.00028880,-0.00035205,-0.00038105,-0.02405972,-0.01723853,0.03176 493,-0.05561058,-0.02554476,0.04215350,0.12829987,0.30255820,0.0000149 5,-0.00007162,0.00001429,-0.00008191,0.00002750,0.00013965,-0.00000787 ,-0.00006543,-0.00004164,0.00151251,0.00027132,0.00153122,-0.02360051, 0.00599840,0.00862400,0.05744836,0.07356648,-0.02740042,0.09431944,-0. 17131976,0.36624186,-0.08110428,0.01801185,0.02772611,0.00052690,-0.00 004798,-0.00016383,-0.00006275,0.00000016,0.00009150,-0.00004191,-0.00 655632,0.01107839,0.00001467,0.00019367,0.00019012,-0.00001134,-0.0004 1999,0.00008739,-0.00008614,-0.00027511,0.00023036,0.51559160,0.038619 18,0.01063483,0.00180846,-0.00013555,-0.00011341,0.00025786,-0.0002794 2,0.00008318,0.00020867,-0.00526406,-0.00053853,0.00782054,-0.00023143 ,0.00014904,0.00006500,0.00001983,-0.00028902,0.00012337,-0.00033331,- 0.00022586,0.00003331,-0.13326551,0.19253310,-0.03819168,0.01860447,-0 .00535080,0.00047419,0.00049730,-0.00052918,0.00032956,-0.00008275,-0. 00023125,0.00788965,0.00898864,-0.01020997,0.00016412,0.00006556,0.000 64295,-0.00018738,0.00001194,-0.00000646,0.00019105,-0.00011068,0.0002 1615,0.07088141,-0.17345735,0.55137856,0.00000606,0.00017806,-0.000355 98,0.00003911,0.00001758,-0.00004938,0.00008121,-0.00001682,-0.0000570 6,0.00009030,0.00012550,-0.00012043,0.00008723,0.00003241,0.00000458,- 0.00000473,0.00004728,-0.00004232,0.00009697,0.00004084,0.00000791,-0. 00006688,0.00017890,0.00003869,0.59994362,-0.00001484,-0.00009284,0.00 020241,-0.00001532,-0.00000865,0.00002941,-0.00004666,0.00001152,0.000 03639,-0.00002253,-0.00004689,0.00008172,-0.00003391,-0.00001103,0.000 00182,0.00000403,-0.00002655,0.00003297,-0.00002202,-0.00002636,0.0000 2110,0.00003891,-0.00009286,-0.00005593,-0.34146713,0.22096292,0.00002 519,0.00015133,-0.00031253,0.00001685,0.00001969,-0.00003512,0.0000550 9,-0.00000939,-0.00004379,0.00004234,0.00011187,-0.00010342,0.00006161 ,0.00002716,0.00000203,-0.00000960,0.00004754,-0.00003211,0.00006156,0 .00004065,-0.00000109,-0.00004805,0.00011909,0.00008482,0.51897014,-0. 30506757,0.47952976,0.00006164,-0.00003816,-0.00005870,0.00020235,-0.0 0002747,-0.00024381,0.00000023,0.00002976,0.00002241,0.00210876,0.0003 1916,0.00101127,-0.12037393,-0.02054864,-0.04495884,-0.27201755,-0.129 66031,0.05145025,-0.10904488,0.01343165,-0.03284048,0.00024196,0.00016 345,0.00009478,-0.00004726,0.00000652,-0.00002442,0.84279265,0.0000343 9,-0.00004696,0.00001773,0.00011443,-0.00010397,-0.00027720,-0.0000797 5,0.00000405,0.00003514,0.00153688,-0.00008147,0.00065643,-0.05228881, -0.00468711,-0.00018249,-0.14843020,-0.19537031,0.05723321,0.01683072, -0.15675639,0.10192362,0.00014097,-0.00003465,0.00011721,0.00001029,0. 00001376,-0.00000019,0.14367200,0.38125536,0.00000776,0.00005064,-0.00 005267,0.00015144,-0.00003861,-0.00010550,0.00002215,0.00003065,0.0000 4262,-0.00098472,0.00002710,-0.00090165,-0.00998792,0.01024376,-0.0119 6372,0.07594303,0.06881171,-0.12106502,-0.03711732,0.10039330,-0.22436 979,-0.00005312,0.00011062,-0.00012884,-0.00004092,-0.00001352,-0.0000 1413,0.20459980,-0.19488693,0.51240380,0.00006164,0.00003834,-0.000101 50,-0.00017664,0.00028598,0.00053010,-0.00083712,0.00014910,0.00043088 ,-0.00066162,0.00031032,-0.00068828,-0.11746743,-0.06001643,0.03493785 ,-0.02996513,-0.01709379,-0.00340638,-0.37760748,-0.07547277,-0.073933 04,-0.00008877,0.00009305,-0.00030848,-0.00004350,0.00001651,-0.000031 97,-0.04524373,0.05229704,-0.09554285,0.72302353,0.00003191,0.00007436 ,-0.00006460,0.00021886,0.00011321,0.00049679,-0.00041363,0.00001460,0 .00032430,-0.00029411,0.00151910,-0.00050105,-0.05729261,-0.19389122,0 .12046391,0.01805853,-0.02385442,0.06469381,-0.08295853,-0.10832266,-0 .00876659,0.00013183,0.00037442,-0.00020643,-0.00006364,0.00001897,-0. 00004783,0.00506657,0.01579768,-0.00198245,0.06792575,0.39957423,0.000 05392,-0.00004468,0.00003441,-0.00011879,0.00011245,-0.00047820,0.0000 7532,0.00008706,-0.00008054,0.00033873,-0.00052711,-0.00004001,0.03668 960,0.12713727,-0.19692752,-0.04622730,0.04186535,-0.06079744,-0.06746 411,-0.00435362,-0.10985673,-0.00008260,-0.00022347,0.00009098,0.00004 804,-0.00001340,0.00003230,-0.03796294,0.02214915,-0.03721924,0.245116 01,-0.27677020,0.62193838,0.00004171,-0.00016309,-0.00048222,-0.001251 05,0.00104247,0.00147164,-0.00060582,0.00008994,0.00039473,-0.02156158 ,0.04295979,0.01698545,-0.20330294,-0.06975128,-0.01206716,-0.03500793 ,-0.00990708,-0.00119260,0.00885664,-0.00005277,0.00132487,0.00041241, 0.00101712,-0.00061369,-0.00007145,0.00001932,-0.00004876,-0.00126685, 0.00358730,-0.00673004,-0.01168159,-0.00872306,0.00914072,0.58240508,0 .00021510,0.00030176,-0.00032095,0.00130803,-0.00048418,-0.00319104,-0 .00055984,0.00002642,0.00053138,0.02576707,-0.04125177,-0.01398136,-0. 07658307,-0.11726499,0.02388726,0.00897391,0.00373655,-0.01006378,-0.0 0230715,0.00136910,0.00373408,-0.00103445,-0.00084305,0.00008470,-0.00 004516,0.00001183,-0.00003165,0.00215395,0.00133533,0.00585562,-0.0163 3520,-0.00944001,-0.00559151,-0.05100794,0.51126625,0.00024021,0.00016 417,-0.00012172,-0.00208737,-0.00061742,-0.00134179,0.00021901,0.00004 520,-0.00024597,0.00057030,0.00162272,0.00703335,-0.00274604,0.0281858 1,-0.09096618,-0.01721286,-0.01782117,0.00298523,0.00085024,0.00862685 ,-0.00281567,-0.00051306,-0.00115877,-0.00065524,0.00002789,-0.0000179 7,0.00002032,-0.00800809,0.00093698,-0.00195897,0.02353084,0.00125664, 0.00562722,0.02011111,-0.09367529,0.58815890,0.00113150,-0.00050975,-0 .00137218,-0.00105556,-0.00267655,0.00141823,-0.00067446,-0.00045926,0 .00156924,-0.18814328,0.08137776,-0.02598414,-0.00810271,-0.03091927,- 0.01876466,0.00281517,-0.00079374,0.00016810,-0.00413366,0.00112566,-0 .00253822,-0.00663851,0.00016500,0.00120165,-0.00006215,0.00001861,-0. 00003367,-0.00376297,-0.00288261,0.00287821,0.00251415,0.00081272,-0.0 0268638,-0.06832291,0.00475674,0.00449379,0.48164693,0.00062764,-0.000 51246,-0.00071583,-0.00364605,-0.00209729,-0.00146584,0.00114826,-0.00 015283,-0.00139622,0.06902682,-0.11935387,0.03193362,-0.01761259,-0.02 462607,-0.01030615,0.00231819,-0.00103567,-0.00012889,0.00100782,0.001 14366,0.00081729,0.00093442,0.00199729,-0.00409243,-0.00011302,0.00004 912,-0.00010248,0.00089864,0.00027938,-0.00029423,0.00007664,-0.001179 15,-0.00134173,-0.00054716,-0.10655239,-0.03866033,-0.03311470,0.46952 609,-0.00022644,0.00175787,-0.00284282,0.00406364,-0.00290648,-0.00277 064,-0.00177497,0.00036843,0.00119246,0.00220659,0.01592054,-0.0987738 3,-0.00851567,-0.00441616,0.00256183,-0.00039858,0.00023149,-0.0009510 5,0.00229226,-0.00008635,-0.00040679,-0.00068856,-0.00169267,0.0024806 7,0.00000643,-0.00001488,0.00001232,0.00054377,0.00094175,-0.00017432, 0.00027347,-0.00028427,0.00079566,0.00024228,-0.02838605,-0.11370019,0 .00182363,-0.03674868,0.51713625,-0.00348066,-0.00674563,0.02268561,-0 .00222441,-0.00183601,0.00279345,0.00006072,0.00004843,-0.00010814,-0. 05724236,-0.00281229,-0.00416212,0.00129888,0.00224789,0.00096839,-0.0 0049983,0.00006562,-0.00020542,0.00067703,0.00006287,0.00027027,0.0055 2064,0.00649945,-0.03017308,0.00001250,-0.00000978,0.00000656,0.000399 62,0.00036729,-0.00042068,-0.00039650,-0.00035894,0.00046384,-0.000680 53,-0.00848661,-0.00224063,-0.10266550,-0.02522592,0.00278074,0.541563 62,0.00041415,0.00018573,-0.00138658,0.00102260,-0.00152125,0.00076527 ,0.00018772,0.00001476,-0.00010072,0.02198666,0.00929544,-0.00137551,- 0.00042158,-0.00430851,-0.00271784,0.00074678,-0.00046735,0.00021024,- 0.00109361,0.00012514,-0.00036292,-0.00125610,-0.00995925,0.01530649,- 0.00004466,0.00002286,-0.00003837,-0.00058887,-0.00055609,0.00053607,0 .00069900,0.00060600,-0.00092513,-0.02266059,-0.01609627,0.00131054,-0 .03193169,-0.09850810,0.00630758,-0.09504152,0.49633750,0.00664149,0.0 0155576,-0.01261862,-0.00048008,0.00297499,-0.00005694,0.00041965,-0.0 0000182,-0.00054432,-0.00926046,-0.00294117,0.00355473,-0.00101669,-0. 00404450,-0.00255909,0.00090896,-0.00027402,0.00050184,-0.00129736,0.0 0009436,-0.00031124,-0.00862011,0.00858876,-0.02005758,0.00003035,-0.0 0001552,0.00002345,-0.00065997,-0.00071067,0.00058628,0.00069135,0.000 68169,-0.00113184,-0.01421208,-0.01050948,0.00338406,0.00388287,0.0065 9222,-0.07490387,0.03100317,-0.03307184,0.49306433,-0.00040020,0.00022 083,0.00096143,0.00083690,0.00013558,-0.00084170,-0.00005967,0.0000069 3,0.00007689,0.00125551,-0.00047721,-0.00062718,-0.00063160,-0.0021946 0,-0.00095405,0.00053334,-0.00016806,0.00019413,-0.00071474,0.00000586 ,-0.00023160,-0.00016427,0.00120842,-0.00080599,0.00002746,-0.00001085 ,0.00002523,-0.00029560,-0.00035239,0.00036742,0.00044911,0.00042115,- 0.00060530,-0.00469117,-0.00096465,0.00192991,-0.00089660,-0.02626258, -0.01701321,-0.07636435,0.00704272,0.00244265,0.59405634,-0.00168425,0 .00004365,0.00126034,0.00006457,0.00024036,0.00023095,-0.00009080,0.00 002274,0.00006012,0.00215246,-0.00193902,-0.00051093,-0.00025876,-0.00 075430,-0.00068389,0.00025721,-0.00014443,0.00009371,-0.00029932,0.000 01847,-0.00014598,0.00227914,-0.00073411,0.00199061,0.00007399,-0.0000 4314,0.00006027,-0.00017346,-0.00015746,0.00014701,0.00026410,0.000227 61,-0.00030472,-0.00241355,-0.00005377,0.00145985,-0.00787831,-0.02130 364,-0.01170803,0.00555076,-0.14574740,-0.04807502,0.00638877,0.511853 36,-0.00035214,-0.00072334,-0.00054455,0.00047437,0.00023461,-0.000613 00,-0.00005732,-0.00000085,0.00000631,0.00095723,-0.00091037,0.0007908 2,0.00052582,0.00080377,0.00062237,-0.00022317,0.00015532,-0.00017614, 0.00043647,0.00002294,0.00011186,0.00102725,-0.00239576,0.00173092,-0. 00005086,0.00002576,-0.00004070,0.00017577,0.00019529,-0.00017345,-0.0 0025055,-0.00030887,0.00033154,0.00149268,0.00062540,-0.00057900,-0.00 526709,-0.00028576,0.00366125,0.00232094,-0.05590955,-0.11156957,0.002 22196,-0.06101679,0.54616776,-0.10048740,-0.00336417,0.06138333,0.0006 6704,0.00096991,-0.00128270,0.00024684,-0.00006766,-0.00016411,0.00224 487,0.00352172,-0.00412940,0.00028403,0.00045421,0.00017161,-0.0000923 3,0.00051902,-0.00021563,0.00054047,0.00033635,-0.00008646,-0.29901434 ,0.11055961,-0.13939580,-0.00034658,0.00021982,-0.00030299,-0.00016157 ,0.00006678,-0.00016892,-0.00012973,-0.00044875,0.00037401,-0.00081313 ,-0.00072450,0.00104445,-0.00260015,-0.01258665,0.02987946,-0.08340491 ,0.00247134,0.01444490,0.00027681,0.00080034,0.00020623,0.50943904,0.0 0138676,-0.03925994,-0.00526343,-0.00009044,-0.00040738,0.00019006,-0. 00010835,0.00002221,0.00013398,0.00248775,-0.00210666,0.00163260,0.000 38644,0.00018718,0.00060122,-0.00005597,0.00002913,-0.00010508,0.00014 969,-0.00005477,0.00009505,0.11211346,-0.11932199,0.08233752,0.0000567 6,-0.00002925,0.00006388,0.00012421,0.00011129,-0.00008805,-0.00016555 ,-0.00016366,0.00008699,-0.00239775,-0.00360620,0.00157641,-0.00751313 ,-0.00838668,0.01786681,0.00352198,-0.07452634,0.04240693,0.00072996,0 .01014092,-0.02207325,-0.11851976,0.25036001,0.04169694,0.00044288,-0. 07407746,-0.00038889,-0.00096127,0.00074535,-0.00057766,0.00012640,0.0 0044450,-0.00532629,0.00367762,-0.00570070,-0.00055795,-0.00147447,-0. 00070769,0.00038728,-0.00000799,0.00009413,-0.00065478,0.00010808,-0.0 0039694,-0.14081185,0.08439100,-0.19918250,0.00006720,-0.00001858,0.00 001689,-0.00031590,-0.00035303,0.00032321,0.00051990,0.00041937,-0.000 42626,-0.00114405,0.00065444,0.00225454,0.01986665,0.00856291,-0.00823 940,0.01276886,0.04541773,-0.19438111,0.00166106,-0.00575110,-0.033078 40,0.08434055,-0.18331133,0.63228188,-0.07247408,0.03348503,-0.0686505 3,-0.00002030,-0.00000553,0.00002617,-0.00003113,0.00000987,0.00002418 ,0.00012638,-0.00092432,0.00130035,0.00000468,0.00008831,-0.00010989,- 0.00000278,-0.00002743,-0.00000364,-0.00000426,0.00001272,0.00001468,- 0.02475447,-0.01625317,0.07438081,0.00042323,-0.00023359,0.00035628,0. 00002549,0.00000670,-0.00001132,0.00002290,0.00000375,-0.00000326,0.00 033088,-0.00013601,0.00005036,-0.00130358,0.00111096,0.00026641,-0.004 59255,-0.00071867,0.00163333,-0.00007548,0.00064121,-0.00078265,-0.016 44539,0.00739628,0.00169868,0.64026770,0.02575740,-0.05738493,0.055208 96,0.00000873,-0.00004350,0.00004768,-0.00005384,0.00001038,0.00004737 ,-0.00004575,-0.00022005,-0.00000396,-0.00007201,-0.00003584,-0.000049 19,-0.00000161,-0.00000948,0.00006318,-0.00004337,-0.00002477,0.000009 37,0.00284793,0.01239097,-0.00422666,-0.00017034,0.00007780,-0.0001435 1,0.00001034,0.00000300,0.00000623,0.00003451,0.00002174,-0.00002928,0 .00004954,0.00014897,0.00004240,0.00044311,-0.00026170,0.00024354,0.00 101149,0.00220333,0.00010635,-0.00056201,-0.00093494,0.00090073,-0.002 73682,0.00387180,0.01738765,-0.07459412,0.15185449,-0.04527314,0.04884 512,-0.14217661,-0.00034909,0.00027625,0.00010098,0.00020546,-0.000030 61,-0.00017914,0.00097049,0.00121995,-0.00100218,0.00011653,0.00029709 ,0.00003793,-0.00013791,0.00012838,-0.00002648,0.00023604,0.00008458,0 .00008596,0.01947658,0.01087752,-0.03611448,-0.00005434,0.00006579,-0. 00006306,0.00002380,0.00007692,-0.00011389,-0.00011335,-0.00022120,0.0 0015065,0.00007441,-0.00023146,-0.00016440,-0.00102636,-0.00091246,-0. 00097685,0.00340088,-0.00178552,0.00096986,0.00004519,0.00200402,-0.00 129190,0.03035840,0.01041510,-0.04328336,-0.18919281,-0.13075633,0.597 25988,-0.04786234,0.02894138,-0.04189969,0.00023615,-0.00005764,-0.000 13104,-0.00014543,0.00002010,0.00011918,-0.00160271,-0.00212478,0.0025 6365,-0.00007775,-0.00017500,0.00004753,0.00012647,0.00001219,0.000029 48,-0.00020400,-0.00002253,-0.00011752,-0.10917519,-0.00743921,0.05824 453,-0.00059485,0.00047129,-0.00059623,-0.00005061,-0.00009527,0.00011 680,0.00009680,0.00019228,-0.00015747,-0.00000708,0.00032535,0.0001310 5,-0.00063982,0.00042741,0.00034578,-0.00350308,0.00497753,-0.00236639 ,-0.00020963,-0.00097143,0.00155681,0.00473111,0.00361342,-0.01273486, -0.36851550,0.05394853,0.07050119,0.71340728,0.01070106,-0.00096356,0. 01697310,-0.00000373,0.00002909,-0.00006828,0.00010380,-0.00002659,-0. 00008229,0.00053130,0.00087099,-0.00099605,0.00008173,-0.00000710,-0.0 0012797,0.00005059,0.00012048,-0.00008623,0.00013666,0.00010727,-0.000 03811,-0.00658582,-0.08190981,0.04007579,0.00025374,0.00007171,0.00017 345,-0.00008598,0.00000509,-0.00004536,-0.00000982,-0.00010887,0.00009 638,-0.00015474,0.00003138,0.00025569,0.00043251,-0.00021258,-0.000108 87,0.00284431,0.00487136,0.00070054,-0.00000381,-0.00003005,0.00101658 ,0.01923336,-0.00880905,0.03018063,0.06410630,-0.07548892,-0.00444145, -0.15331263,0.24779655,0.01368148,0.00218429,-0.01030718,0.00013307,0. 00005925,-0.00004684,-0.00010890,0.00002650,0.00008434,0.00018102,-0.0 0274284,0.00432368,-0.00008117,0.00008889,-0.00002395,-0.00003703,-0.0 0022080,0.00005307,-0.00018728,-0.00014030,0.00005792,0.05294873,0.041 18822,-0.24297288,-0.00013633,0.00013940,-0.00012200,0.00015176,-0.000 00244,0.00006536,0.00003650,0.00017567,-0.00011974,0.00067862,-0.00038 273,-0.00059167,-0.00245745,0.00172324,-0.00188052,-0.00208718,0.00059 200,0.00409908,0.00046449,0.00037290,-0.00051984,-0.05617756,0.0417218 4,-0.07102826,0.04858305,0.00170216,-0.10389541,-0.00210218,-0.1340124 4,0.59247899,0.00001916,-0.00030114,0.00055318,-0.00003962,-0.00002274 ,0.00005580,-0.00009002,0.00001820,0.00006531,-0.00009412,-0.00014922, 0.00014285,-0.00009586,-0.00003802,-0.00000373,0.00000816,-0.00005832, 0.00004763,-0.00010412,-0.00004969,-0.00000559,0.00007106,-0.00019035, -0.00026401,-0.59978101,0.33066153,-0.50183286,0.00004659,-0.00000908, 0.00003911,0.00004818,0.00007178,-0.00005298,0.00007796,0.00004946,-0. 00003146,0.00006669,0.00013602,-0.00001285,-0.00000745,0.00007241,-0.0 0003054,-0.00003473,-0.00008780,0.00006331,0.00052614,-0.00009899,-0.0 0010214,-0.00087748,0.00035061,0.00005941,0.00123780,-0.00095761,0.000 41915,0.80821677,0.00009802,0.00009717,-0.00029244,0.00001851,0.000012 09,-0.00003335,0.00005416,-0.00001224,-0.00004129,0.00003938,0.0000642 6,-0.00009353,0.00004897,0.00001822,-0.00000051,-0.00000596,0.00003462 ,-0.00003638,0.00004001,0.00003274,-0.00001532,0.00006522,0.00011561,0 .00032175,0.33060647,-0.23279048,0.29513083,-0.00001688,-0.00000970,0. 00000231,-0.00002401,-0.00002995,0.00002053,-0.00003121,-0.00002157,0. 00002075,-0.00003363,-0.00006472,0.00000983,0.00001906,-0.00002459,0.0 0002583,0.00001430,0.00005577,-0.00003374,-0.00047754,0.00004912,-0.00 002883,0.00044684,-0.00006224,-0.00020217,-0.00137374,-0.00060670,-0.0 0051978,-0.42074807,0.33464138,-0.00018910,-0.00021248,0.00047175,-0.0 0003543,-0.00001823,0.00004910,-0.00007368,0.00001536,0.00005401,-0.00 011361,-0.00007836,0.00010485,-0.00007623,-0.00003212,0.00000247,0.000 00655,-0.00004322,0.00004401,-0.00008012,-0.00004214,-0.00000112,-0.00 010698,-0.00000141,-0.00033886,-0.50178823,0.29514499,-0.48363131,0.00 003120,-0.00000511,0.00002474,0.00003903,0.00005676,-0.00004247,0.0000 5664,0.00004318,-0.00003023,0.00010122,0.00008248,0.00000342,-0.000021 55,0.00007080,-0.00003145,-0.00002280,-0.00008722,0.00005932,0.0005957 0,-0.00017845,0.00008161,-0.00070367,0.00030347,0.00009887,0.00123553, -0.00049528,0.00052072,0.61731125,-0.36593444,0.66999094,-0.00367494,0 .00147063,0.00344987,-0.00011447,-0.00008066,0.00014157,-0.00018474,0. 00004167,0.00012782,-0.00068808,-0.00008680,0.00014336,-0.00014186,-0. 00013147,0.00006131,0.00003019,-0.00001793,0.00006151,-0.00025513,-0.0 0004780,-0.00010014,0.00989811,-0.00219831,-0.00443465,0.00143012,-0.0 0071976,0.00075031,-0.00000547,-0.00011114,0.00014405,0.00010365,0.000 19766,-0.00017460,0.00012513,0.00016733,-0.00005177,0.00073902,0.00016 761,0.00007785,0.00074916,0.00025606,0.00018062,-0.00002850,-0.0004919 2,0.00030697,0.00349489,-0.00207502,0.00499247,-0.02831624,0.01590296, -0.01918403,-0.16711249,0.05342353,-0.06340845,-0.00318342,0.00117784, -0.00056413,0.58164653,0.00210591,0.00558123,0.00020503,0.00006375,0.0 0001552,-0.00007095,0.00008010,-0.00001914,-0.00005573,0.00023600,-0.0 0000879,-0.00002065,0.00007606,0.00003587,-0.00002502,0.00000635,0.000 01876,-0.00004730,0.00010294,0.00003089,0.00002503,0.00478438,-0.00542 831,0.01223508,-0.00061579,0.00055365,-0.00041764,-0.00000728,0.000038 24,-0.00005244,-0.00004217,-0.00007515,0.00006858,-0.00008653,-0.00007 562,0.00003950,-0.00032177,0.00008447,-0.00021910,0.00030229,0.0007686 6,0.00017481,0.00010739,0.00002742,0.00009876,-0.00234331,0.00314624,0 .00014762,0.01083405,0.00005657,0.00358828,0.05030896,-0.08985112,0.04 144626,0.00095019,-0.00174124,0.00037044,-0.19909081,0.25729884,0.0017 7726,0.00040604,0.00422151,-0.00008688,0.00000184,0.00007105,-0.000107 85,0.00002553,0.00007225,-0.00053294,0.00009613,0.00009016,-0.00009860 ,-0.00006873,0.00005931,0.00001149,-0.00002844,0.00004118,-0.00014880, -0.00003655,-0.00005005,-0.02585159,0.01700237,-0.03557959,0.00073165, -0.00048039,0.00135366,-0.00000151,-0.00006219,0.00007905,0.00005982,0 .00011149,-0.00009690,0.00007754,0.00010580,-0.00006667,0.00041124,-0. 00008188,0.00023441,-0.00132383,0.00115692,-0.00016429,-0.00000822,-0. 00024670,0.00032369,0.00753563,-0.00042615,-0.00344531,-0.00565062,0.0 0098331,0.01001494,-0.05248278,0.03814350,-0.14989375,-0.00056559,0.00 053736,-0.00342817,-0.03279839,-0.04073874,0.69053512,0.00026987,0.000 45699,-0.00048626,0.00004231,0.00003895,-0.00005684,0.00007485,-0.0000 1569,-0.00005350,0.00025795,0.00011774,-0.00014382,0.00006208,0.000058 29,-0.00001202,-0.00002376,0.00003316,-0.00002143,0.00009136,0.0000281 7,0.00002751,-0.00352508,0.00214492,-0.00171947,-0.00072466,-0.0000885 3,-0.00179038,0.00000047,0.00003085,-0.00004159,-0.00004361,-0.0000713 8,0.00005452,-0.00005304,-0.00005152,0.00000527,-0.00022372,-0.0001577 9,0.00003027,-0.00039480,-0.00000143,0.00000625,0.00003461,0.00015035, -0.00009710,-0.00036201,0.00101755,-0.00139175,-0.00052639,0.00067023, -0.00249593,0.00739550,0.00036402,-0.02474914,-0.00088194,0.00370770,0 .00529178,-0.11896437,0.02045437,0.06448401,0.62655531,-0.00016255,-0. 00054009,0.00038312,-0.00002270,-0.00001771,0.00003894,-0.00004655,0.0 0001101,0.00003506,-0.00012144,-0.00002053,0.00009005,-0.00004548,-0.0 0001752,0.00000398,-0.00000106,-0.00001899,0.00003913,-0.00004054,-0.0 0003011,0.00001114,0.00247939,0.00090154,0.00155172,-0.00001080,-0.001 31479,0.00096618,0.00001446,0.00000389,0.00000349,0.00002060,0.0000290 2,-0.00002459,0.00002548,0.00003321,-0.00002803,0.00010861,0.00002480, 0.00000921,0.00017991,-0.00022362,-0.00004973,-0.00002279,-0.00005706, -0.00001800,0.00060699,-0.00045970,0.00087612,-0.00117672,0.00075126,0 .00112800,0.00026325,0.00173044,0.01557431,0.00340279,0.00601807,-0.00 245566,0.02572662,-0.07595807,-0.01150288,-0.25337334,0.26394740,0.002 40047,-0.00031814,-0.00041458,0.00003910,0.00003230,-0.00005234,0.0000 7635,-0.00001470,-0.00005689,0.00020115,0.00005076,0.00000088,0.000058 44,0.00006190,-0.00002757,-0.00003627,0.00001580,-0.00001371,0.0000998 2,0.00002022,0.00004556,-0.00030029,-0.00128259,0.00442957,-0.00184773 ,0.00088380,-0.00110822,0.00001255,0.00003887,-0.00004615,-0.00004794, -0.00008486,0.00006846,-0.00004078,-0.00007057,-0.00000935,-0.00029448 ,-0.00005835,-0.00011747,0.00004946,-0.00012799,0.00010253,0.00005062, 0.00018602,-0.00013454,-0.00232827,0.00162126,-0.00175872,0.00345472,- 0.00169685,-0.00138692,-0.01176538,0.00825154,-0.02779431,0.00730522,- 0.00321469,0.00400115,0.01249481,0.01675954,-0.31926990,-0.02385176,-0 .03338712,0.68703840,-0.00092512,-0.00012046,0.00017079,-0.00000541,-0 .00001408,0.00001664,-0.00002723,0.00000482,0.00002169,-0.00003509,-0. 00002293,-0.00000393,-0.00002761,-0.00002147,0.00000490,0.00000942,-0. 00001362,0.00001550,-0.00002926,-0.00001571,-0.00000438,-0.00039736,0. 00057663,-0.00170923,0.00656273,-0.00306953,0.00512423,0.00000416,-0.0 0000202,0.00000704,0.00001550,0.00002418,-0.00001747,0.00000562,0.0000 2328,-0.00000085,0.00009272,0.00001687,0.00001828,0.00006218,0.0001059 2,0.00003555,-0.00003105,-0.00008182,0.00006692,0.00129961,-0.00105099 ,0.00055609,-0.00119730,0.00043926,0.00139373,0.00599953,0.00046391,0. 00558980,-0.03477307,0.01865604,-0.00823187,0.03830430,-0.01035300,-0. 06035406,-0.22750040,0.09085626,-0.06878460,0.57375066,0.00032813,0.00 019102,-0.00000740,0.00000326,0.00000711,-0.00000609,0.00000914,-0.000 00107,-0.00000678,0.00002068,0.00002492,-0.00001184,0.00001272,0.00001 256,-0.00000224,-0.00000587,0.00000938,-0.00000076,0.00001828,0.000006 13,0.00000858,-0.00006648,0.00052773,0.00032304,-0.00254360,0.00286122 ,-0.00201180,-0.00000290,0.00000643,-0.00001099,-0.00000765,-0.0000143 2,0.00000947,-0.00000617,-0.00001027,-0.00000100,-0.00003528,-0.000025 24,0.00001744,-0.00009818,-0.00018091,-0.00006755,0.00001032,0.0000477 7,-0.00005326,-0.00023150,0.00020681,-0.00036081,0.00050177,-0.0005102 5,-0.00015605,0.00069664,0.00547341,-0.00150054,0.01993454,-0.00915740 ,0.00314892,-0.01574614,0.01004287,0.03390859,0.09669154,-0.11151102,0 .04852611,-0.22060976,0.24683452,-0.00080627,-0.00009736,0.00038777,-0 .00001977,0.00000104,0.00001834,-0.00002102,0.00000572,0.00001389,-0.0 0011506,0.00008526,-0.00003716,-0.00001919,-0.00001043,0.00001526,-0.0 0000307,0.00001022,0.00002653,-0.00002116,-0.00001005,-0.00000152,-0.0 0190672,0.00094655,-0.00203523,-0.00046299,0.00085020,-0.00478655,-0.0 0000333,-0.00000528,0.00000461,0.00001137,0.00001515,-0.00001633,0.000 00500,0.00002412,-0.00001838,0.00013960,-0.00006665,0.00006565,-0.0002 0280,0.00014222,-0.00004391,-0.00000285,-0.00004809,0.00005315,0.00130 823,-0.00027211,0.00002493,0.00002423,0.00032348,0.00054907,0.00586677 ,-0.00153478,-0.00294655,-0.02175807,0.00964481,0.01228778,-0.01704368 ,0.01259704,-0.03935504,-0.12854997,0.07837453,-0.21774538,-0.01466194 ,-0.04802860,0.75958850,0.00069382,0.00038712,-0.00058508,0.00003992,0 .00002037,-0.00004831,0.00007172,-0.00001601,-0.00005037,0.00016029,0. 00008383,-0.00008089,0.00006013,0.00004006,-0.00001486,-0.00001292,0.0 0002382,-0.00002535,0.00009085,0.00002456,0.00002698,0.00049266,-0.000 16174,0.00125584,-0.00246027,0.01167641,-0.02027377,-0.00000725,0.0000 3175,-0.00004606,-0.00003885,-0.00006984,0.00005814,-0.00005811,-0.000 05421,0.00001826,-0.00016129,-0.00007966,-0.00003637,0.00004161,-0.000 15161,0.00004181,0.00003922,0.00012366,-0.00009591,-0.00139504,0.00054 375,-0.00020544,0.00084250,-0.00058994,-0.00071800,-0.00355078,0.00081 675,-0.00124210,-0.17977750,0.06893321,-0.08772378,-0.02026091,0.00369 205,0.03314476,-0.04219987,0.02919333,-0.03919767,-0.24877893,0.083807 38,0.10103742,0.57568349,-0.00036957,-0.00011430,0.00043342,-0.0000250 4,-0.00001185,0.00002785,-0.00004074,0.00000881,0.00002792,-0.00011344 ,-0.00004843,0.00004553,-0.00003500,-0.00002509,0.00000965,0.00000801, -0.00000978,0.00001157,-0.00005663,-0.00001214,-0.00002084,-0.00032740 ,-0.00002648,-0.00079884,0.01179211,0.01009695,0.01153252,0.00000410,- 0.00002175,0.00003116,0.00002362,0.00004290,-0.00003608,0.00003606,0.0 0003344,-0.00000932,0.00010188,0.00004406,0.00002077,-0.00002419,0.000 08258,-0.00002928,-0.00002356,-0.00006608,0.00005367,0.00079527,-0.000 28887,0.00015786,-0.00054211,0.00023056,0.00025642,0.00156236,-0.00125 406,0.00066927,0.06882888,-0.09818869,0.05382462,0.00367919,-0.0072999 1,-0.01364363,0.02427082,-0.00726716,0.01564700,0.08770334,-0.10137480 ,-0.04207910,-0.21735262,0.25033290,-0.00041060,0.00038400,-0.00102059 ,0.00005334,0.00001403,-0.00005458,0.00007722,-0.00001843,-0.00005153, 0.00019935,0.00009090,-0.00013149,0.00006671,0.00002907,-0.00000857,0. 00000211,0.00002165,-0.00003039,0.00010278,0.00002265,0.00002777,-0.00 023821,0.00055646,-0.00000182,-0.02040178,0.01153382,0.00300945,-0.000 02197,0.00003785,-0.00006051,-0.00003899,-0.00007225,0.00006455,-0.000 08092,-0.00005220,0.00003342,-0.00012236,-0.00009901,-0.00001456,0.000 07519,0.00000666,0.00007309,0.00001365,0.00007458,-0.00004157,-0.00064 800,-0.00030047,0.00034229,0.00187170,-0.00054352,0.00069612,-0.001342 11,0.00066084,-0.00112772,-0.08751016,0.05370363,-0.16326559,0.0323189 5,-0.01272381,-0.03981395,0.00386520,-0.00646798,0.05553378,0.05206982 ,-0.01773231,-0.15485261,-0.00989730,-0.04732628,0.67576214,0.00002612 ,-0.00054892,0.00030051,-0.00002364,-0.00000785,0.00003390,-0.00006758 ,0.00001767,0.00004560,0.00001458,-0.00013429,0.00014633,-0.00006378,- 0.00001340,-0.00001272,0.00000041,-0.00004834,0.00003784,-0.00005382,- 0.00003351,0.00002110,0.00059612,-0.00102053,0.00005022,-0.00238043,0. 00170268,0.00166845,0.00003972,0.00000894,0.00001157,0.00002602,0.0000 2968,-0.00001988,0.00005011,0.00001711,-0.00002421,-0.00005672,0.00010 611,-0.00003292,-0.00003147,-0.00002158,-0.00002096,-0.00001578,-0.000 02925,0.00001637,0.00045894,0.00042548,-0.00033387,-0.00150087,0.00074 366,-0.00100404,0.00022771,0.00262898,0.00520368,0.00262250,0.00234930 ,-0.03078032,-0.04270761,0.02353808,0.00338479,-0.00847057,0.00274196, -0.01775808,0.01307740,-0.00491815,0.03178842,-0.11486802,0.01975530,0 .06918057,0.63919725,-0.00027497,-0.00027805,-0.00076223,0.00002514,0. 00000466,-0.00002172,0.00003473,-0.00000811,-0.00002045,0.00006849,0.0 0005287,-0.00003266,0.00003458,0.00001406,-0.00000089,0.00000190,0.000 00825,-0.00001734,0.00005131,0.00000729,0.00001417,-0.00051043,0.00033 280,-0.00012859,0.00113744,0.00095517,-0.00129777,-0.00001825,0.000019 71,-0.00003553,-0.00001887,-0.00003026,0.00002796,-0.00003767,-0.00001 994,0.00000850,-0.00003750,-0.00004359,0.00000026,0.00001287,-0.000030 14,0.00000545,0.00000981,0.00001417,-0.00002122,-0.00007794,0.00006987 ,0.00030579,0.00157657,-0.00063437,0.00103960,0.00201460,0.00570971,-0 .00207201,0.00097843,-0.00117776,0.01858540,0.02740683,-0.00721030,-0. 00637944,0.00293438,-0.00867651,0.01322219,-0.00837050,0.01459441,-0.0 1365338,0.02401039,-0.07292788,-0.00855031,-0.24748128,0.25946940,0.00 044294,-0.00014217,0.00094165,-0.00003342,0.00000118,0.00002762,-0.000 02129,0.00000675,0.00001296,-0.00020579,0.00012729,0.00002462,-0.00002 557,-0.00000767,0.00000935,-0.00000925,-0.00000785,0.00001980,-0.00002 661,-0.00001279,0.00000116,-0.00069240,0.00036732,-0.00071096,0.007306 31,-0.00415292,0.00604589,0.00001082,-0.00000714,0.00001282,0.00000919 ,0.00001446,-0.00001484,0.00001257,0.00002261,-0.00003537,0.00016996,- 0.00005385,0.00002967,-0.00005877,-0.00002138,-0.00003706,0.00003585,- 0.00004915,0.00001306,0.00055376,0.00015248,0.00010377,-0.00214111,0.0 0038037,0.00000113,0.00662441,-0.00253188,-0.00009216,-0.01739275,0.01 216045,-0.03271688,-0.03881285,0.01406256,0.05987850,-0.01986717,0.015 12672,-0.05532054,0.07210898,-0.03409524,-0.01203130,0.02018351,0.0156 7751,-0.31995024,-0.03366240,-0.03672176,0.68266662,-0.00103194,0.0002 3398,-0.00187724,0.00007523,0.00002437,-0.00007274,0.00010828,-0.00002 447,-0.00007158,0.00033179,0.00018016,-0.00018369,0.00007852,0.0000614 9,-0.00002566,-0.00002027,0.00001405,-0.00003123,0.00014450,0.00001754 ,0.00005758,-0.00162691,0.00147989,0.00303285,-0.00176133,0.00045066,- 0.00156419,-0.00000286,0.00006626,-0.00008560,-0.00006180,-0.00010715, 0.00009453,-0.00010103,-0.00007459,0.00001240,-0.00021928,-0.00016324, -0.00003662,0.00017246,-0.00004864,0.00009481,0.00004884,0.00011767,-0 .00008200,-0.00187448,-0.00021430,0.00106457,0.00582617,-0.00012783,-0 .00105783,-0.03188941,0.01733078,-0.00298210,0.00671615,-0.00027761,0. 00541019,-0.25144812,0.08665352,0.04563415,0.01316001,-0.00946799,0.06 851935,-0.05234162,0.02403576,-0.00726747,0.03644199,-0.00932572,-0.05 895509,-0.22852630,0.09023948,-0.06692586,0.58071106,0.00093194,-0.000 15331,0.00087919,-0.00003098,-0.00000663,0.00004212,-0.00006555,0.0000 1788,0.00004771,0.00004755,-0.00005951,0.00010926,-0.00006433,-0.00000 824,-0.00000762,0.00001027,-0.00004387,0.00002516,-0.00004795,-0.00003 753,0.00002197,0.00239892,-0.00113604,-0.00052410,0.00030363,-0.001516 08,0.00055532,0.00003192,0.00001649,-0.00000178,0.00002411,0.00003406, -0.00002090,0.00004261,0.00003115,-0.00003728,-0.00003659,0.00012005,- 0.00002571,-0.00010893,-0.00003255,-0.00005566,0.00001354,-0.00006221, 0.00000945,0.00044884,0.00008200,-0.00098824,-0.00189065,0.00128319,0. 00107839,0.01781517,-0.00399012,-0.00067005,0.00030094,0.00779673,-0.0 0124010,0.08253984,-0.10564715,-0.01115329,-0.00578470,0.01399098,-0.0 3333496,0.02403702,-0.01859172,0.00338626,-0.01345496,0.01050515,0.033 27108,0.09593176,-0.11260759,0.04792982,-0.21942832,0.24777185,-0.0012 0241,0.00048871,-0.00166487,0.00009524,-0.00001132,-0.00006257,0.00002 735,-0.00001368,-0.00000877,0.00074458,-0.00052557,0.00007262,0.000018 54,0.00002131,-0.00005495,0.00001785,-0.00006593,-0.00004332,0.0000347 6,-0.00000192,0.00001560,-0.00080865,0.00086831,-0.00129920,-0.0015903 4,0.00065377,0.00019640,0.00002890,0.00002858,-0.00001995,-0.00001397, -0.00001908,0.00003272,0.00001494,-0.00006638,0.00007534,-0.00061546,0 .00022937,-0.00011892,0.00019870,-0.00013748,0.00014958,-0.00007268,0. 00012993,-0.00006008,-0.00135778,0.00020066,0.00030011,-0.00123140,0.0 0164979,-0.00323416,-0.02014660,0.00806932,0.01561202,0.00352915,-0.00 047214,-0.00545302,0.09868654,-0.03863525,-0.15809147,0.03210141,-0.01 496176,-0.00985905,-0.00927050,0.00441414,-0.00208460,-0.01587484,0.01 230257,-0.03964561,-0.12661886,0.07720298,-0.21579078,-0.01023884,-0.0 5284451,0.75725755,0.00003626,-0.00034151,0.00059723,-0.03813583,0.026 09400,-0.00584485,0.00188843,0.00520080,-0.00471157,-0.00339053,0.0193 1004,-0.03707892,-0.00011443,-0.00026312,-0.00156166,0.00000619,-0.000 13161,0.00001999,-0.00001490,0.00005272,0.00003515,0.00108336,0.000441 98,-0.00064549,0.00003583,-0.00001720,0.00002819,-0.00009118,0.0001179 6,-0.00014269,-0.00013586,-0.00117614,-0.00076019,0.00101709,-0.000146 57,0.00308498,-0.08505975,-0.00095521,0.02180442,-0.00316180,-0.008941 29,0.02542746,0.00012237,-0.00072375,0.00061800,-0.00429475,-0.0026680 6,-0.00095841,0.00014501,-0.00017558,0.00052207,-0.00021492,0.00000901 ,0.00061509,-0.00004039,0.00002386,-0.00004397,-0.00019561,0.00010908, -0.00014439,0.00006309,-0.00004007,0.00009746,-0.00002707,0.00000592,- 0.00003884,0.00005648,-0.00003525,0.00004896,-0.00000438,0.00001419,-0 .00003949,0.00008318,-0.00001282,0.00012818,0.60497130,-0.00043871,-0. 00012402,0.00067224,0.01215591,-0.00341081,-0.00020814,0.00267426,0.00 282516,0.00724845,0.00680740,-0.01319795,0.02944135,-0.00063613,-0.000 31001,-0.00066049,0.00024539,-0.00013411,0.00044529,-0.00049046,-0.000 30655,-0.00014225,0.00014133,-0.00013998,-0.00003495,0.00001223,-0.000 00182,0.00001152,-0.00028990,-0.00015929,0.00032263,-0.00026996,-0.000 70702,-0.00147749,0.00345352,0.00988618,-0.02268483,0.00534959,-0.0833 2163,0.02867326,-0.00612168,-0.00718463,0.01753579,-0.00127937,-0.0019 4906,0.00129191,-0.00268522,-0.00075485,-0.00086554,-0.00010919,0.0000 5422,0.00027816,-0.00015921,0.00007308,0.00004521,-0.00001441,0.000005 02,-0.00000861,-0.00003135,-0.00000709,-0.00003065,0.00001694,0.000003 99,0.00002730,-0.00000742,0.00000291,0.00000352,0.00001623,-0.00000958 ,0.00001205,-0.00000811,0.00000727,0.00001344,0.00003051,-0.00001061,- 0.00004661,-0.20213167,0.33572650,-0.00007384,-0.00021077,0.00020130,0 .02471039,-0.01696429,0.01068623,0.00099719,0.00415031,-0.00330162,-0. 00797128,0.01345725,-0.01683472,0.00235572,0.00173962,-0.00020854,-0.0 0134481,0.00047648,-0.00090457,0.00083691,-0.00019776,0.00001302,0.000 28433,0.00013908,0.00001425,0.00003574,-0.00001781,0.00002595,0.000652 97,0.00071900,-0.00032559,-0.00104524,-0.00191945,0.00099834,0.0035110 1,-0.00462907,-0.03025693,0.00668340,0.03632596,-0.17299459,0.00978110 ,0.00642134,-0.00693863,-0.00104794,-0.00043641,0.00108477,-0.00036613 ,-0.00042735,-0.00040525,0.00003578,-0.00008870,0.00031392,-0.00014572 ,-0.00005716,0.00018225,-0.00004068,0.00002322,-0.00003568,-0.00013590 ,0.00005358,-0.00007434,0.00005265,-0.00002419,0.00005905,-0.00001893, 0.00000612,-0.00001762,0.00004474,-0.00002602,0.00004172,-0.00002445,0 .00001619,-0.00001453,0.00006263,-0.00002932,0.00004080,-0.08082759,-0 .13049487,0.59212442,0.00006378,0.00000659,-0.00014606,-0.00030851,0.0 0302746,0.00137946,-0.01332958,-0.01141340,0.04948146,-0.00208758,0.00 155364,0.00081623,0.00051116,-0.00004363,-0.00004390,-0.00026275,0.000 11090,-0.00020153,-0.00000389,-0.00024182,-0.00024424,-0.00011360,0.00 005192,0.00005944,-0.00000848,0.00000826,-0.00000768,0.00002819,0.0001 0932,0.00006714,0.00006537,-0.00018795,0.00012660,-0.00044045,-0.00063 738,-0.00167737,0.00400080,-0.00440449,0.01058902,0.00033883,0.0005598 8,-0.00121267,0.00006267,0.00019550,0.00004563,0.00031736,0.00009529,0 .00025146,-0.00000099,0.00001341,-0.00006700,0.00000597,-0.00002735,-0 .00004015,0.00001069,-0.00000875,0.00001119,0.00003923,-0.00002331,0.0 0002712,-0.00001379,0.00001239,-0.00001454,0.00000529,-0.00000115,0.00 000829,-0.00001251,0.00000670,-0.00001162,0.00000849,-0.00000426,0.000 00837,-0.00001620,0.00001328,-0.00002385,-0.26301207,0.05629367,0.1323 5510,0.62090295,-0.00009605,-0.00003576,0.00014474,0.00555353,0.002342 73,0.00390336,0.00249052,0.00940198,-0.01133737,-0.00004185,-0.0002968 7,0.00267346,0.00078740,0.00041714,-0.00010892,-0.00035817,0.00010039, -0.00027016,0.00034165,-0.00010661,-0.00010592,0.00005870,0.00004518,0 .00008901,0.00002757,-0.00001119,0.00001978,0.00023735,0.00017550,0.00 003594,-0.00039257,-0.00070453,0.00003751,-0.00088788,-0.00192933,0.00 073325,-0.00958139,0.00769382,0.00387167,-0.00014948,-0.00109627,0.001 51852,-0.00050747,0.00002566,-0.00025773,-0.00015225,-0.00037482,-0.00 035672,0.00002551,-0.00004856,0.00019966,-0.00011153,0.00000316,-0.000 00548,-0.00003116,0.00001566,-0.00002582,-0.00009174,0.00003774,-0.000 05041,0.00003556,-0.00001817,0.00003718,-0.00001206,0.00000517,-0.0000 1001,0.00003038,-0.00001792,0.00002943,-0.00001878,0.00001373,-0.00001 015,0.00004602,-0.00001170,0.00002047,0.07746081,-0.08666334,-0.017475 16,-0.23557135,0.32813655,-0.00003881,0.00013138,-0.00010658,-0.003812 70,0.00712252,-0.00370301,0.01705421,0.00605867,-0.02899684,0.00369415 ,0.00124513,-0.00649491,0.00007377,-0.00023866,-0.00005614,-0.00015043 ,-0.00003318,0.00012274,-0.00007150,-0.00023159,0.00003309,0.00016168, 0.00007589,-0.00000116,-0.00003005,0.00001903,-0.00001970,0.00013778,0 .00003713,0.00007957,-0.00027731,0.00002825,-0.00059804,0.00013775,0.0 0174625,-0.00159488,0.02417357,-0.00294379,-0.01810762,-0.00175172,-0. 00072631,-0.00249542,-0.00001156,-0.00038027,0.00002587,0.00051551,0.0 0039205,0.00009169,0.00001881,0.00005997,-0.00019450,0.00017400,-0.000 02571,0.00002579,0.00003338,-0.00002202,0.00002925,0.00008934,-0.00004 488,0.00005910,-0.00003351,0.00002335,-0.00003490,0.00001084,-0.000002 74,0.00001333,-0.00003240,0.00001827,-0.00003456,0.00002862,-0.0000136 1,0.00001460,-0.00004705,0.00003078,-0.00003040,0.08251000,0.00970551, -0.17754317,-0.07347272,-0.18863770,0.64976697,0.00014587,0.00004250,- 0.00021726,0.00300266,-0.00180398,-0.00091530,-0.25990268,0.06384576,0 .12434665,0.00034252,0.00133902,-0.00327999,-0.00040317,-0.00046381,0. 00012860,-0.00007917,-0.00020439,0.00012991,-0.00068244,-0.00007182,0. 00005108,0.00018831,0.00036945,-0.00048014,-0.00009461,0.00005496,-0.0 0006644,0.00007331,0.00016837,-0.00003391,0.00094491,0.00043601,-0.000 03835,0.00035903,0.00009027,0.00066820,-0.00237150,0.00396634,0.002514 68,-0.00004475,0.00006345,-0.00056993,0.00006166,0.00014631,0.00004530 ,-0.00030492,0.00010434,0.00063262,0.00005226,0.00005835,-0.00028750,0 .00020204,-0.00012428,0.00018528,0.00010563,-0.00006373,0.00008516,0.0 0020237,-0.00008389,0.00011231,-0.00008538,0.00005170,-0.00008701,0.00 003246,-0.00001102,0.00002000,-0.00008079,0.00004555,-0.00008557,0.000 07853,-0.00003810,0.00001856,-0.00012025,0.00007471,-0.00000901,0.0166 6558,-0.02210597,0.02541804,-0.11123943,0.00806286,0.04654971,0.593085 99,-0.00003626,0.00003871,0.00001853,-0.00158261,0.00077407,-0.0012167 6,0.06459117,-0.06599344,-0.02217930,-0.00009966,-0.00047282,0.0010505 3,0.00011879,-0.00021105,-0.00013810,-0.00003880,-0.00003688,0.0000508 2,0.00040022,-0.00006427,0.00020542,-0.00007759,-0.00019192,0.00010814 ,0.00001842,-0.00001402,0.00001167,0.00001809,0.00008559,-0.00008632,- 0.00046925,0.00012664,-0.00027386,-0.00050089,-0.00093326,0.00153242,0 .00440129,0.00532815,0.00148175,-0.00022756,0.00016648,-0.00121644,0.0 0003987,-0.00014432,0.00002793,0.00036846,0.00012246,-0.00008058,-0.00 002118,0.00000321,-0.00000223,0.00000708,0.00006025,-0.00007665,-0.000 02041,0.00001445,-0.00001686,-0.00003527,0.00001442,-0.00001971,0.0000 1389,-0.00001201,0.00001152,-0.00000492,0.00000113,-0.00000426,0.00001 487,-0.00000785,0.00001773,-0.00001959,0.00000754,-0.00000529,0.000021 70,-0.00002028,0.00000518,-0.04052577,0.02061994,-0.00447629,0.0350671 3,-0.11368691,0.08268777,-0.20991193,0.33241564,-0.00008880,0.00001192 ,0.00007689,-0.00105123,-0.00142326,0.00298585,0.12417073,-0.02190913, -0.14412779,-0.00029596,-0.00055628,0.00166092,-0.00006797,0.00033136, 0.00008087,0.00031793,0.00005209,0.00012819,0.00017250,0.00027567,0.00 008027,-0.00018279,-0.00023889,0.00021915,0.00005508,-0.00003638,0.000 04094,-0.00024300,-0.00022489,-0.00000760,-0.00023114,-0.00029434,0.00 003513,0.00017425,-0.00006027,0.00017044,0.00287850,0.00155462,0.00046 829,0.00009362,0.00031268,-0.00060702,-0.00037981,-0.00007464,-0.00030 404,0.00045296,0.00008325,-0.00025004,-0.00002020,-0.00003126,0.000119 35,-0.00012391,0.00008582,-0.00011991,-0.00006248,0.00004043,-0.000050 34,-0.00010274,0.00004278,-0.00005883,0.00004480,-0.00003075,0.0000458 6,-0.00001925,0.00000554,-0.00001022,0.00004425,-0.00002422,0.00004629 ,-0.00004821,0.00001951,-0.00000763,0.00006326,-0.00004678,-0.00000724 ,0.06761733,-0.02856502,-0.02460491,-0.01584099,0.11593861,-0.30428087 ,-0.08149186,-0.17529405,0.64062451,-0.00004968,-0.00002439,0.00007642 ,0.00122558,0.00534479,-0.00367595,-0.04203889,0.02949938,-0.00749056, 0.00037720,-0.00030060,0.00009491,0.00012361,0.00001178,-0.00024569,-0 .00012991,0.00012477,-0.00016805,0.00017971,0.00004014,0.00002339,-0.0 0002538,-0.00010236,0.00010937,0.00002308,-0.00001331,0.00001939,0.000 09049,0.00006820,-0.00008334,-0.00005082,0.00002706,0.00015629,-0.0003 8885,-0.00080538,0.00015470,-0.00191662,0.00015037,0.00106230,0.000274 32,0.00006740,0.00023887,0.00009430,-0.00007195,0.00009374,0.00003834, -0.00007749,-0.00024275,-0.00000387,-0.00002265,0.00010732,-0.00005209 ,0.00003986,-0.00002392,-0.00002692,0.00001600,-0.00002216,-0.00005552 ,0.00002337,-0.00002758,0.00002426,-0.00001419,0.00002614,-0.00001007, 0.00000364,-0.00000516,0.00002086,-0.00001176,0.00001996,-0.00001551,0 .00000759,-0.00000437,0.00002850,-0.00001680,0.00000112,-0.05117768,0. 02995968,-0.00081357,0.03648332,0.00847143,-0.05898683,-0.20654577,0.0 9398629,-0.03087205,0.58990328,0.00000597,-0.00000792,0.00000034,0.002 84220,0.00288640,0.00667222,0.01456134,-0.00254434,0.00079771,-0.00023 931,0.00018023,0.00015829,-0.00016941,-0.00003143,0.00012035,0.0000137 5,0.00009878,-0.00008485,-0.00005188,0.00008761,-0.00009940,0.00000930 ,0.00002414,-0.00001540,-0.00000442,0.00000477,-0.00000364,0.00001554, -0.00007659,0.00004733,0.00015777,-0.00010777,0.00020158,0.00021790,0. 00026153,-0.00008546,0.00006392,-0.00111233,-0.00103489,0.00002699,-0. 00003103,0.00021118,-0.00001832,0.00011691,-0.00002938,-0.00007258,0.0 0000090,0.00001384,-0.00000114,0.00000729,-0.00000192,-0.00000560,-0.0 0001385,0.00000974,0.00000522,-0.00000448,0.00000477,0.00000890,-0.000 00463,0.00000485,-0.00000303,0.00000386,-0.00000388,0.00000185,-0.0000 0011,0.00000152,-0.00000356,0.00000167,-0.00000371,0.00000399,-0.00000 093,0.00000161,-0.00000420,0.00000527,-0.00000222,0.02815122,-0.013930 41,0.00087009,-0.00827294,-0.00871903,0.04010712,0.12193903,-0.1543793 4,0.06628114,-0.20825901,0.31606416,0.00003412,0.00002374,-0.00004839, 0.00158402,0.00379616,-0.00323980,0.02579251,-0.01731409,0.01326944,0. 00018031,0.00013366,-0.00040478,0.00003352,0.00005808,0.00004353,0.000 12676,-0.00015757,0.00018410,-0.00014590,-0.00010208,0.00007811,0.0000 9172,0.00007557,-0.00005216,-0.00001313,0.00000912,-0.00001226,-0.0000 4617,-0.00004130,0.00005734,0.00001399,0.00036542,-0.00020849,0.000136 16,0.00076247,-0.00043095,0.00050058,-0.00095902,-0.00039051,-0.000397 38,-0.00001751,-0.00019875,0.00013991,0.00004765,-0.00008425,-0.000017 54,0.00008203,0.00016378,0.00000195,0.00002298,-0.00010097,0.00006753, -0.00003011,0.00002356,0.00001605,-0.00001063,0.00001320,0.00003397,-0 .00001415,0.00001533,-0.00001525,0.00001001,-0.00001614,0.00000687,-0. 00000201,0.00000262,-0.00001331,0.00000716,-0.00001190,0.00001066,-0.0 0000342,0.00000125,-0.00001608,0.00001175,0.00000466,0.00237731,-0.000 62834,0.00128511,-0.02077286,0.01885501,-0.01372903,-0.09386690,0.1006 8295,-0.17080031,-0.11066807,-0.19150058,0.68757743,0.00009805,0.00002 366,-0.00009080,-0.01497364,-0.01122380,0.05002858,0.00144639,0.002543 47,0.00159477,-0.00024019,0.00135237,-0.00231435,-0.00010521,-0.000159 89,0.00020395,0.00016951,-0.00006356,0.00003606,-0.00006893,0.00001761 ,-0.00006725,0.00018359,0.00008830,-0.00002242,-0.00000698,0.00000635, -0.00000859,-0.00003483,-0.00004721,0.00008779,-0.00008022,-0.00005220 ,0.00002647,-0.00003687,0.00067586,0.00084015,-0.00240457,0.00369467,0 .00073494,-0.00060114,-0.00016434,0.00002620,0.00009131,0.00008957,-0. 00006237,-0.00003737,0.00004350,0.00000321,0.00001272,0.00001016,-0.00 010666,0.00006705,-0.00004220,0.00006362,0.00000920,-0.00000687,0.0000 0652,0.00000642,0.00000153,-0.00000475,-0.00000497,0.00000327,-0.00000 660,0.00000411,-0.00000089,-0.00000237,-0.00000461,0.00000172,-0.00000 253,0.00000698,0.00000028,-0.00000530,-0.00000285,0.00000724,0.0000250 6,0.03456433,-0.00912698,-0.01910465,-0.01641649,-0.00205825,0.0277876 5,-0.04491907,0.03451477,-0.02487685,-0.27397202,0.05893427,0.14252868 ,0.62955044,-0.00002297,0.00000397,-0.00000044,0.00397146,0.00833583,- 0.01369381,0.00509434,0.00290143,0.00410530,-0.00000016,-0.00052624,0. 00160374,0.00000049,0.00008949,0.00011064,-0.00009006,0.00014249,-0.00 022252,-0.00011537,0.00014202,-0.00019506,-0.00011393,-0.00000850,0.00 004432,0.00000339,0.00000005,0.00000276,0.00000212,-0.00001193,-0.0000 0051,0.00019438,-0.00035883,0.00044761,-0.00020429,-0.00018372,0.00031 681,0.00484012,0.00187671,-0.00048962,0.00009660,0.00037059,-0.0007043 2,0.00003492,0.00006058,-0.00005380,0.00013628,0.00010886,0.00001681,- 0.00001633,0.00000779,0.00000627,-0.00002072,0.00000081,-0.00005009,-0 .00000372,0.00000085,-0.00000169,0.00000023,-0.00000336,0.00000186,0.0 0000142,0.00000128,0.00000017,-0.00000020,0.00000096,0.00000253,0.0000 0093,-0.00000070,0.00000133,-0.00000239,0.00000129,0.00000318,0.000002 52,-0.00000117,-0.00001331,0.00951294,-0.00939008,0.01946296,-0.002722 71,-0.00008860,0.00741654,0.01510400,-0.00367047,-0.01419932,0.0816479 0,-0.08671929,-0.01911675,-0.24203741,0.32996002,-0.00001426,-0.000039 48,0.00000946,0.01526568,0.00584756,-0.02728540,-0.00401772,0.00726299 ,-0.00387081,0.00054253,-0.00006005,-0.00064280,0.00001397,0.00001960, -0.00039477,-0.00001648,-0.00002263,0.00006331,0.00012666,-0.00003813, 0.00020255,-0.00004803,0.00001073,-0.00003014,0.00000523,-0.00000375,0 .00000714,0.00009317,0.00001687,-0.00006554,0.00003085,0.00057178,-0.0 0013378,-0.00014740,-0.00115415,0.00050813,-0.00213364,0.00194240,0.00 394242,0.00077616,0.00007710,-0.00026523,0.00006440,-0.00016141,-0.000 19985,0.00002948,-0.00001333,-0.00005990,0.00003020,-0.00002240,0.0000 9076,-0.00004601,0.00001598,0.00001610,-0.00000718,0.00000479,-0.00000 629,-0.00001863,0.00000607,-0.00000565,0.00000899,-0.00000540,0.000009 27,-0.00000498,0.00000176,-0.00000154,0.00000559,-0.00000314,0.0000027 7,-0.00000209,0.00000036,0.00000009,0.00000461,-0.00000235,-0.00000248 ,-0.05943787,0.04176863,-0.01609006,0.02899956,0.00698696,-0.04982478, 0.01954328,-0.03864348,0.06193647,0.08996022,0.00946269,-0.18317703,-0 .08302228,-0.18145502,0.63246939,-0.00041693,-0.00015235,0.00042891,-0 .23319819,0.06262234,0.10506101,0.00219071,-0.00157040,-0.00000948,-0. 00034676,-0.00239582,0.00594338,-0.00077358,0.00098975,-0.00048188,-0. 00022505,-0.00016533,0.00062651,-0.00037075,0.00021700,0.00022908,-0.0 0065970,0.00009334,-0.00051739,-0.00002875,0.00000979,-0.00000905,-0.0 0024943,-0.00027477,-0.00015172,-0.00018846,-0.00013019,-0.00028497,0. 00208596,-0.00249874,0.00044929,0.00958639,-0.00009663,-0.01022355,0.0 0311908,-0.00160369,0.00058542,-0.00127156,-0.00049109,-0.00077212,-0. 00095099,0.00031183,0.00036283,0.00000133,-0.00000062,0.00049352,-0.00 033771,0.00002411,-0.00024642,0.00002760,-0.00001161,0.00002777,0.0001 0255,-0.00006471,0.00008066,-0.00003467,0.00002234,-0.00003159,0.00000 186,-0.00000228,0.00002096,-0.00003122,0.00002090,-0.00004534,0.000009 40,-0.00002052,0.00003882,-0.00006274,0.00002155,-0.00011962,-0.192954 72,0.11036250,-0.08528756,-0.04325511,0.01437215,0.02002753,-0.0028608 2,0.01291350,-0.02710193,0.01701218,-0.02075175,0.02390712,-0.10646792 ,0.00601392,0.04822006,0.54866986,0.00011721,0.00006690,-0.00017004,0. 06146038,-0.06274858,-0.01687821,-0.00125612,0.00089368,-0.00197692,0. 00005526,0.00014184,-0.00005154,0.00049792,-0.00032974,-0.00004630,-0. 00017971,-0.00002269,-0.00025164,0.00026992,-0.00018814,-0.00011955,0. 00007759,-0.00005149,-0.00005914,-0.00000265,0.00000254,-0.00000657,0. 00005940,0.00032813,-0.00004929,-0.00050705,-0.00066242,-0.00031349,-0 .00098544,0.00007135,-0.00022849,0.00460121,-0.00433449,0.01035825,0.0 0025824,-0.00028566,-0.00031013,0.00046907,-0.00046197,0.00012708,0.00 031498,0.00011317,0.00014905,0.00001625,0.00001843,-0.00021556,0.00010 407,0.00000591,0.00002867,0.00000483,-0.00000361,0.00000330,0.00001317 ,0.00000851,-0.00000441,-0.00000779,0.00000338,-0.00000753,0.00000508, -0.00000298,-0.00000252,-0.00000343,0.00000193,0.00000148,0.00000224,0 .00000061,-0.00000716,-0.00000104,0.00000096,0.00002254,0.08496875,-0. 14443737,0.09244076,0.03367920,-0.00204020,-0.03791211,0.01341338,-0.0 2393490,0.03597140,-0.04091401,0.02170067,-0.00135986,0.03477559,-0.11 290844,0.08402816,-0.19493548,0.32174209,0.00024129,0.00013021,-0.0002 1021,0.10834953,-0.01921962,-0.13042149,-0.00047855,-0.00170363,0.0035 8986,0.00085482,0.00315169,-0.00731457,0.00036783,-0.00047611,0.000617 67,0.00018558,0.00025699,-0.00049158,0.00034645,0.00010824,-0.00028997 ,0.00048242,-0.00005947,0.00036472,0.00002505,-0.00001238,0.00001295,0 .00014646,0.00013731,0.00021580,-0.00060642,-0.00080881,0.00036729,-0. 00247690,0.00371896,-0.00188510,-0.02078038,0.01599766,-0.00943056,-0. 00320172,0.00130190,-0.00108159,0.00024331,-0.00018754,0.00043016,0.00 082974,-0.00015015,-0.00032628,0.00000747,-0.00001946,-0.00027017,0.00 021843,-0.00004202,0.00015221,-0.00002644,0.00001398,-0.00002576,-0.00 008694,0.00005199,-0.00005678,0.00003137,-0.00002162,0.00002925,-0.000 00613,0.00000292,-0.00001625,0.00002679,-0.00001689,0.00003407,-0.0000 1113,0.00001430,-0.00002798,0.00004683,-0.00001749,0.00008181,-0.02748 189,0.05947347,-0.16484753,-0.02224326,-0.01421175,0.06009992,-0.02786 295,0.03595244,-0.04792277,0.06958353,-0.02629768,-0.02797214,-0.01658 846,0.12009823,-0.30815589,-0.07024556,-0.18102928,0.64283609,0.000000 50,-0.00000676,0.00001005,-0.00000825,-0.00000410,-0.00003807,0.000032 53,-0.00000907,-0.00002255,0.00010541,-0.00011112,0.00004670,-0.001461 13,-0.00477540,0.00060955,-0.01687991,0.00305941,-0.01035465,0.0008392 5,0.00185544,-0.00004846,-0.00000070,-0.00003533,0.00002320,0.00000474 ,0.00000341,0.00000338,-0.28612720,-0.00962600,-0.13073663,0.00171899, -0.00143230,-0.00065788,0.00013923,0.00037985,-0.00095983,-0.00030870, 0.00015888,0.00004352,0.00005213,-0.00007047,-0.00006731,-0.00004158,- 0.00002694,0.00002974,0.00004091,0.00000930,-0.00004968,-0.00000153,0. 00000129,0.00002210,-0.00002023,0.00001354,-0.00002338,-0.00000558,-0. 00000190,-0.00000342,-0.00002968,0.00001127,-0.00001723,0.00000902,0.0 0000041,0.00000976,-0.00000088,0.00000259,-0.00000047,0.00001014,-0.00 000647,0.00001208,0.00000027,0.00000527,-0.00000284,0.00001606,0.00000 083,0.00000291,-0.00001718,-0.00005131,0.00002338,-0.00002256,0.000010 09,-0.00001410,-0.00003128,0.00001506,0.00002487,0.00000721,-0.0000036 3,-0.00000607,0.00000140,-0.00000593,0.00000802,0.00000449,-0.00000988 ,0.00002465,0.30184503,0.00001668,-0.00000322,0.00000645,0.00003741,-0 .00003063,-0.00008721,0.00001320,-0.00000285,-0.00000011,0.00006568,-0 .00015143,-0.00005462,-0.00572789,0.00155649,0.00314646,-0.01424959,-0 .00064348,-0.01331433,0.01830718,-0.00036399,0.00682745,0.00002057,-0. 00001583,0.00000980,0.00000498,0.00000375,-0.00000494,-0.00789944,-0.0 4367819,0.00919466,-0.00079915,0.00034369,0.00653679,-0.00109774,0.001 72351,0.00002170,0.00029791,0.00018563,0.00013100,-0.00001896,0.000042 11,0.00001840,0.00001413,0.00000718,0.00000433,-0.00000431,0.00000867, -0.00000682,-0.00000404,-0.00000043,-0.00000476,-0.00001060,0.00000864 ,-0.00001102,-0.00000267,-0.00000337,0.00000003,-0.00002439,0.00001018 ,-0.00001093,0.00000290,-0.00000006,0.00000109,0.00000184,-0.00000069, -0.00000139,0.00000685,-0.00000462,0.00001488,-0.00000510,0.00001159,- 0.00000291,0.00001845,0.00000250,0.00000842,0.00002907,0.00000215,0.00 004084,0.00001958,0.00002235,-0.00001634,-0.00000429,-0.00000359,-0.00 000608,-0.00000246,0.00000202,-0.00000649,0.00001230,0.00001234,-0.000 02517,-0.00008526,0.00004979,0.00006821,0.01091748,0.04038863,0.000004 84,0.00000347,-0.00000076,0.00002882,-0.00001680,-0.00000899,0.0000710 7,-0.00001969,-0.00003127,0.00000563,-0.00005135,-0.00003034,0.0027314 8,0.00463551,0.00298708,0.01104011,-0.00354816,0.00554723,-0.01985983, -0.00278281,-0.01110453,0.00000232,0.00000590,-0.00001033,-0.00000091, -0.00000508,-0.00000261,-0.13314344,0.00840605,-0.11804435,-0.00188645 ,0.00580779,-0.00204238,-0.00026970,0.00032087,0.00131787,0.00037373,0 .00006498,-0.00001398,-0.00002861,0.00006953,0.00005838,0.00002579,0.0 0002070,-0.00001732,-0.00001609,-0.00000579,0.00001652,-0.00000049,-0. 00000336,-0.00001052,0.00000628,-0.00000086,0.00000759,0.00000148,0.00 000348,0.00000019,0.00000431,-0.00000020,0.00000244,-0.00000132,-0.000 00352,-0.00000464,0.00000095,-0.00000263,-0.00000288,-0.00000165,0.000 00151,-0.00000054,-0.00000650,0.00000131,-0.00000024,0.,-0.00000281,0. 00000767,0.00001085,0.00001792,-0.00004361,-0.00001174,0.00001339,-0.0 0001442,-0.00008006,0.00002776,0.00005145,-0.00000252,-0.00001329,0.00 001413,0.00000165,-0.00002388,0.00000520,-0.00000845,0.00000309,-0.000 00753,0.14233187,-0.01265407,0.12094971,-0.00000452,0.00000031,0.00000 074,-0.00032445,0.00016564,0.00023426,-0.00017590,0.00002411,0.0000921 0,-0.00005747,0.00004315,0.00002112,0.01034330,-0.00507493,0.01291883, 0.00042347,-0.00412590,0.00170674,-0.01220628,0.01250767,-0.02006454,- 0.00000507,0.00000852,-0.00000092,-0.00000058,0.00000172,-0.00000088,- 0.00496310,-0.00330521,-0.00276034,-0.14346717,0.05513834,-0.13098864, 0.00087177,0.00059213,0.00003921,0.00008728,-0.00000239,-0.00021484,0. 00001371,0.00001691,0.00000854,-0.00001062,-0.00000825,-0.00000833,-0. 00000388,-0.00000205,0.00000295,0.00000113,0.00000058,0.00000404,-0.00 000109,-0.00000200,0.00000335,0.00000087,-0.00000137,0.00000123,0.0000 0383,-0.00000205,0.00000279,-0.00000096,0.00000124,-0.00000174,0.00000 044,0.00000019,0.00000123,-0.00000127,0.00000061,-0.00000121,0.0000003 4,-0.00000002,0.00000071,-0.00000204,0.00000096,-0.00000302,0.00004501 ,-0.00054398,-0.00023970,-0.00031017,-0.00002278,0.00016817,0.00002877 ,0.00009724,-0.00005581,0.00010168,-0.00003213,0.00001042,0.00004381,0 .00012712,-0.00001369,0.00018262,-0.00053810,-0.00025831,0.00022547,0. 00075078,-0.00122069,0.14944217,0.00002188,0.00000904,-0.00002472,0.00 013053,-0.00017439,-0.00018003,-0.00031030,0.00009421,0.00019912,-0.00 007782,0.00006026,-0.00031154,0.01563432,-0.00592272,0.01216148,-0.003 10490,0.00114098,0.00480652,-0.00248296,0.00411163,-0.01136819,0.00000 793,0.00001749,-0.00005586,-0.00000745,0.00000107,-0.00000730,-0.00457 430,0.00305634,0.00219463,0.05102597,-0.08195972,0.09520883,0.00066956 ,-0.00027304,-0.00051391,-0.00000738,-0.00033003,0.00060782,-0.0000299 9,-0.00005920,-0.00010960,0.00001483,0.00002819,0.00001914,-0.00002232 ,0.00003015,0.00009953,0.00000257,0.00000252,-0.00004367,0.00002850,-0 .00000632,0.00000852,0.00000903,-0.00000294,0.00000668,0.00002393,-0.0 0000715,0.00001195,-0.00001121,0.00000224,-0.00001252,0.00000367,-0.00 000267,0.00000021,-0.00000863,0.00000546,-0.00000748,0.00000181,-0.000 00291,-0.00000025,-0.00001304,0.00000217,0.00000432,-0.00001142,-0.000 52780,0.00010137,0.00021098,-0.00010644,-0.00007497,0.00040514,-0.0001 9210,-0.00020624,-0.00011142,0.00010065,-0.00007823,0.00009279,0.00015 808,-0.00037041,-0.00066736,0.00018411,0.00026714,-0.00015579,0.000912 97,-0.00015947,-0.05620435,0.07968705,0.00001555,-0.00000246,0.0000006 3,0.00031523,-0.00012555,-0.00027152,-0.00003598,0.00003731,0.00000988 ,0.00016748,-0.00018329,-0.00006345,-0.01112941,0.00261277,-0.01208605 ,0.00025282,0.00391144,0.00161414,-0.00090684,-0.00308943,-0.00062267, 0.00002046,-0.00000965,0.00000661,0.00000263,-0.00000044,-0.00000008,- 0.00074398,0.00300011,0.00262944,-0.12779403,0.09709768,-0.22038017,-0 .00086448,-0.00050991,-0.00073728,0.00006448,0.00037550,0.00037841,-0. 00001829,-0.00001276,-0.00004557,-0.00000514,0.00000077,0.00001662,-0. 00000710,0.00001927,0.00000178,-0.00000413,-0.00000126,-0.00001267,-0. 00000225,0.00000333,-0.00000517,-0.00000206,0.00000043,-0.00000177,-0. 00001102,0.00000504,-0.00000663,0.00000073,-0.00000082,0.00000343,0.,- 0.00000029,-0.00000185,0.00000325,-0.00000213,0.00000513,-0.00000068,0 .00000261,-0.00000177,0.00000739,-0.00000042,0.00000625,-0.00008265,-0 .00065250,-0.00040441,-0.00034867,-0.00014864,0.00022285,0.00009942,-0 .00001243,-0.00006493,0.00043799,0.00012186,-0.00012981,-0.00020412,0. 00025794,0.00022709,-0.00051694,-0.00029809,0.00038202,-0.00013746,0.0 0026182,0.00042555,0.14074158,-0.10255330,0.22881987,0.00148466,-0.000 05108,-0.00131872,-0.00036690,-0.00013702,0.00039143,0.00005638,-0.000 00114,-0.00006971,-0.04908002,-0.02115074,0.08477301,0.00017223,-0.000 81272,0.00075275,0.00002705,0.00093223,0.00036059,-0.00026322,0.000180 96,-0.00053886,-0.00243006,0.00288673,-0.00420058,-0.00013239,0.000045 91,-0.00008428,-0.00057504,-0.00042050,0.00036567,0.00015478,0.0003145 1,-0.00042890,0.00046383,0.00078394,-0.00014210,0.00116339,0.01767088, -0.03661396,-0.00068655,0.00037424,-0.00142285,-0.00032012,-0.00070946 ,0.00016882,-0.00996532,0.00112281,-0.00088826,0.00137557,0.00003068,- 0.00178474,0.00290626,-0.00108469,0.00412836,0.00014678,-0.00006420,0. 00015083,0.00079462,-0.00021426,0.00043587,-0.00035563,0.00017411,-0.0 0017785,0.00000763,-0.00002770,0.00008059,-0.00018960,0.00014093,-0.00 026212,0.00001244,-0.00008951,0.00020481,-0.00046058,-0.00005407,-0.00 076895,-0.00649496,0.00416838,-0.00097394,-0.00065241,-0.00025927,0.00 122131,0.00026724,0.00002208,0.00002042,-0.00001833,-0.00007148,0.0001 0593,-0.00061995,0.00031129,-0.00004832,0.00153427,0.00027945,-0.00192 335,-0.00003487,-0.00003573,-0.00000634,0.00001585,-0.00000499,-0.0000 5018,0.06017959,0.00212726,-0.00000100,-0.00071231,-0.00040773,-0.0000 4421,0.00000342,0.00029230,-0.00006073,-0.00024279,-0.00342507,-0.0860 3903,0.15067167,0.00038875,-0.00144961,0.00086739,0.00011297,0.0007672 0,0.00000096,0.00042339,0.00043986,-0.00065588,0.00095406,-0.00364549, -0.00181538,-0.00013520,0.00005362,-0.00010298,-0.00079880,-0.00012136 ,0.00005437,0.00005184,-0.00011656,0.00010210,-0.00115242,-0.00032356, 0.00118366,0.00429191,-0.01524481,0.02461951,-0.00021295,0.00167647,-0 .00067295,-0.00063046,-0.00003338,0.00035972,-0.00208461,0.00267273,-0 .00252620,0.00092141,0.00013664,-0.00063270,0.00120759,-0.00109568,0.0 0239639,0.00015747,-0.00006782,0.00006031,0.00010395,-0.00002328,-0.00 024943,-0.00010517,-0.00001170,-0.00007108,0.00002924,0.00000101,-0.00 010183,-0.00012856,0.00005052,-0.00012639,0.00022788,-0.00009036,-0.00 026348,-0.00031694,0.00019725,0.00077868,0.00207767,-0.00079989,-0.000 65713,0.00025821,0.00014518,-0.00096711,-0.00053461,0.00030053,0.00046 018,0.00006190,0.00001627,-0.00018643,-0.00001184,-0.00005901,-0.00003 923,0.00037479,0.00031710,0.00041804,0.00003812,0.00006124,0.00002430, 0.00000535,0.00002341,-0.00001076,-0.00515077,0.10388702,-0.00256344,0 .00082366,0.00148091,0.00031089,-0.00010031,-0.00014848,-0.00033536,0. 00006153,0.00029381,0.04907010,0.17063104,-0.38666429,0.00018651,-0.00 007153,-0.00013592,0.00045400,0.00015587,0.00018938,-0.00038597,0.0001 3643,-0.00042176,-0.00465274,-0.00240557,-0.00331226,0.00015803,-0.000 09533,0.00011969,-0.00030696,-0.00021823,0.00021801,0.00039353,0.00056 509,-0.00038532,0.00182033,-0.00115329,0.00260448,-0.00732572,0.006733 44,-0.01075612,0.00202555,-0.00100302,-0.00009646,-0.00032580,0.000762 13,-0.00090185,0.00378817,-0.00301561,0.00782168,-0.00159721,0.0003280 2,0.00041103,-0.00035219,0.00090021,-0.00496202,-0.00018496,0.00011648 ,-0.00011808,-0.00013809,-0.00005755,0.00003202,0.00016851,-0.00009213 ,-0.00006458,0.00005499,-0.00002152,0.00008047,0.00009383,-0.00002714, 0.00023572,-0.00031641,0.00005144,-0.00004428,0.00027226,-0.00033063,- 0.00008859,0.00064217,-0.00010839,0.00085889,-0.00004516,-0.00005576,0 .00018141,0.00043792,-0.00003565,-0.00033750,-0.00007366,0.00000336,0. 00009029,0.00019553,-0.00017092,0.00003014,-0.00040137,0.00034373,0.00 053354,-0.00003342,-0.00001879,0.00001521,0.00000358,0.00007816,-0.000 03071,-0.04203425,-0.17172921,0.39538204,0.00115964,0.00007115,0.00009 601,0.00176734,0.00162161,-0.00242332,0.00017793,-0.00006843,-0.000089 17,-0.00744329,-0.00290389,0.00006317,0.00024335,-0.00009935,0.0002095 5,0.00014352,0.00002045,-0.00002659,0.00008043,0.00000566,0.00006247,0 .00049650,0.00016126,0.00077536,0.00000360,-0.00000173,0.00000139,0.00 010134,0.00004254,-0.00000063,-0.00007269,-0.00000543,0.00005408,0.000 15284,0.00044417,-0.00026713,-0.01837464,0.01722713,-0.00656495,-0.218 16979,0.11991923,-0.04917610,0.00117083,-0.00074211,0.00041623,0.00311 003,-0.00383349,0.00200125,-0.00050763,-0.00025666,-0.00014337,0.00056 565,0.00006119,0.00044764,-0.00000420,0.00000222,-0.00000738,-0.000073 43,0.00008913,0.00008039,0.00002876,-0.00003248,0.00002338,-0.00001643 ,0.00000241,-0.00000334,0.00001343,-0.00000778,0.00000572,0.00000194,- 0.00000053,-0.00001158,0.00000810,0.00000671,0.00004179,0.00082068,0.0 0019262,-0.00041689,-0.00012283,0.00007289,0.00019425,-0.00009673,0.00 008291,-0.00015269,0.00010676,-0.00007424,0.00001129,0.00022465,-0.000 11150,0.00001824,-0.00256514,0.00000326,0.00203559,0.00001664,0.000010 88,-0.00000173,-0.00000791,-0.00001790,0.00000947,0.00041070,-0.000383 81,0.00136547,0.23510923,-0.00052778,0.00036405,0.00045321,0.00152335, -0.00505019,0.00201596,0.00015903,-0.00005230,-0.00008276,-0.00627281, -0.00075311,0.00008416,0.00025081,0.00017769,0.00010038,0.00003854,0.0 0000569,0.00002009,0.00005763,-0.00000819,0.00005171,-0.00045992,0.000 23494,0.00138160,-0.00001193,0.00000709,-0.00000941,0.00004309,0.00003 386,-0.00002329,-0.00007120,-0.00000744,0.00002673,0.00000885,0.000090 35,-0.00026174,-0.01131832,0.01157640,-0.00518017,0.12168501,-0.133797 70,0.03829375,0.02074754,-0.01652557,0.00382661,0.00682265,-0.00556168 ,0.00072414,0.00040520,-0.00031031,0.00030756,0.00019769,0.00052459,-0 .00010072,0.00001514,-0.00000970,0.00001441,-0.00006282,-0.00003170,0. 00016361,0.00000108,-0.00002389,-0.00001065,0.00000410,0.00000265,0.00 002298,-0.00001940,0.00001081,-0.00002219,0.00000661,-0.00000664,0.000 01698,-0.00002898,0.00003605,-0.00005032,0.00074823,0.00041833,-0.0003 8515,0.00005401,-0.00001602,0.00008040,-0.00008224,0.00003526,-0.00002 433,0.00000887,-0.00005194,-0.00003105,0.00040977,-0.00009683,-0.00015 757,-0.00252151,0.00079189,0.00157603,0.00001041,-0.00000047,-0.000002 43,-0.00000439,-0.00001449,0.00000161,0.00009530,-0.00044926,0.0006264 4,-0.13023237,0.15095097,0.00055623,0.00029806,-0.00042737,-0.00152932 ,0.00271397,-0.00096586,-0.00022911,0.00008344,0.00011521,0.00199042,0 .00041361,0.00090129,0.00020640,0.00004471,-0.00003425,-0.00004818,0.0 0003143,-0.00010615,0.00009172,0.00002928,-0.00001515,0.00196156,0.002 61189,-0.00586654,-0.00000201,0.00000220,-0.00000060,0.00002727,0.0000 3787,-0.00001460,-0.00001700,-0.00009661,0.00011826,-0.00049908,-0.000 00610,-0.00009496,0.00229784,-0.00343476,0.00032695,-0.04707919,0.0364 1978,-0.06208876,0.01767157,-0.01325243,0.00441315,-0.02836771,0.01748 241,-0.00850636,-0.00041685,0.00005420,-0.00039659,-0.00118754,0.00005 487,-0.00014697,-0.00000053,-0.00000239,-0.00000010,0.00030653,-0.0000 7240,-0.00051647,-0.00013703,0.00008139,-0.00003440,0.00002445,-0.0000 0490,-0.00006050,0.00000496,-0.00000449,0.00000650,0.00000091,0.000009 16,-0.00000034,0.00003023,-0.00001603,0.00003225,0.00006148,-0.0003759 8,0.00043243,-0.00007298,0.00010539,-0.00013056,0.00018308,-0.00012487 ,0.00002427,-0.00006725,0.00009202,-0.00000178,-0.00028171,-0.00004180 ,-0.00004692,0.00257340,0.00010068,-0.00163949,0.00000237,0.00000896,- 0.00000028,0.00000032,0.00002652,0.00001083,0.00041399,0.00013520,-0.0 0044216,0.05163557,-0.04023929,0.07610279,0.00788036,0.00227824,-0.014 09319,-0.00000245,0.00002059,-0.00000436,0.00001877,-0.00000321,-0.000 01694,-0.00000800,-0.00037768,0.00044627,0.00001820,0.00002264,0.00000 697,-0.00000452,-0.00000314,-0.00001288,0.00000874,0.00000402,0.000004 03,-0.00458016,0.00143739,0.00443970,0.00003505,-0.00002494,0.00004306 ,0.00001022,0.00000108,0.00000176,-0.00001190,-0.00000608,0.00000497,0 .00002009,-0.00005800,-0.00003901,-0.00042991,0.00016584,-0.00061035,0 .00159199,0.00033819,0.00008749,0.00002826,0.00005649,0.00005402,-0.00 502601,0.00305161,-0.00487504,-0.12827132,-0.02291405,0.13632870,-0.00 010917,-0.00794467,0.02176546,0.00001196,0.00000104,-0.00006535,0.0006 8890,-0.00088670,-0.00009610,-0.00067374,0.00045546,0.00047917,0.00028 711,-0.00008413,-0.00035374,0.00003318,-0.00005732,0.00001260,0.000135 40,0.00000435,-0.00003399,-0.00005761,0.00007592,-0.00000147,0.0001645 2,0.00005133,0.00007049,-0.00001956,0.00002405,-0.00002702,-0.00001757 ,-0.00000751,-0.00000124,0.00001144,-0.00000006,-0.00000892,-0.0000004 2,-0.00000838,0.00000753,0.00000433,-0.00001607,0.00000149,-0.00000090 ,-0.00000196,0.00000086,-0.00000038,-0.00000258,-0.00000042,0.00041470 ,0.00032037,-0.00031248,0.00007741,-0.00013973,0.00019391,0.12854385,- 0.00559667,-0.00319599,0.00561786,-0.00003262,-0.00001731,0.00003234,0 .00001042,-0.00000367,-0.00001173,-0.00003342,0.00008058,-0.00028655,0 .00000388,-0.00002655,0.00003103,0.00001132,-0.00000125,-0.00001748,-0 .00000412,0.00000281,-0.00001333,0.00340921,0.00585806,0.00094279,-0.0 0003048,-0.00001782,-0.00002006,-0.00001517,-0.00001041,0.00000649,-0. 00000424,0.00000482,-0.00000385,-0.00002153,-0.00002507,-0.00008136,0. 00010919,0.00016745,-0.00039349,0.00037040,0.00225402,0.00081993,-0.00 016587,-0.00039103,0.00059090,0.00125006,-0.00065411,0.00169590,-0.024 25570,-0.03769444,0.05863398,0.00161974,0.00139524,-0.00623811,0.00008 006,0.00006288,0.00003630,-0.00141701,-0.00210365,-0.00109032,-0.00035 745,0.00002619,0.00020102,0.00022410,-0.00054254,0.00001220,-0.0001732 5,0.00008437,0.00020621,0.00003278,0.00019598,-0.00027606,0.00037456,- 0.00022853,0.00006585,0.00009361,0.00002807,0.00004007,0.00000117,0.00 001769,-0.00004452,-0.00001395,-0.00000597,0.00000269,0.00000378,-0.00 000100,-0.00001026,-0.00000938,-0.00000244,0.00000038,0.00004179,-0.00 000605,-0.00004010,-0.00000255,0.00000130,0.00000221,-0.00000074,0.000 00339,0.00000263,-0.00022618,0.00001173,0.00025088,-0.00012937,-0.0000 1018,-0.00010402,0.02439758,0.03370877,0.00794373,0.00051714,-0.010032 78,-0.00000010,0.00001914,-0.00000639,0.00003232,-0.00000706,-0.000026 03,0.00004551,0.00004893,-0.00003607,0.00001967,0.00001453,0.00002127, -0.00000910,0.00000692,-0.00000649,0.00002446,0.00000212,0.00001054,0. 00065758,0.00182328,0.00181685,-0.00003126,0.00000799,-0.00003333,0.00 000303,0.00000907,-0.00001096,-0.00001952,-0.00001852,0.00001343,-0.00 002199,-0.00004181,-0.00006770,-0.00007058,-0.00010777,-0.00042969,0.0 0099968,0.00082412,0.00030636,0.00002283,-0.00005578,0.00019276,-0.002 15426,0.00122558,-0.00178441,0.13712055,0.05725459,-0.27441855,-0.0008 4298,-0.00050178,0.00113504,0.00006394,0.00000261,0.00005107,-0.000006 14,-0.00073367,-0.00098566,-0.00102956,0.00027944,-0.00020550,0.000102 89,-0.00018309,0.00008168,-0.00017149,0.00009208,0.00003965,0.00005691 ,0.00004497,-0.00020862,0.00025999,-0.00015204,0.00002321,0.00010895,0 .00004402,0.00005007,-0.00000819,0.00002752,-0.00003696,-0.00003929,-0 .00000188,0.00001166,0.00001183,0.00000003,-0.00001135,-0.00000374,-0. 00000134,0.00000147,0.00000804,-0.00001724,-0.00000235,0.00000187,0.00 000102,-0.00000004,-0.00000021,-0.00000428,0.00000041,-0.00008198,-0.0 0000670,0.00005662,0.00005424,-0.00014675,0.00011692,-0.14170239,-0.06 057807,0.28501206,0.00026859,-0.00017620,0.00009381,0.00000129,-0.0000 0618,-0.00000089,0.00000034,-0.00000140,0.00000047,0.00000643,-0.00005 725,0.00002590,0.00000195,-0.00000973,-0.00000035,0.00001169,-0.000010 92,-0.00001686,-0.00000638,0.00000147,-0.00001068,0.00014977,-0.000359 09,0.00049027,-0.00009229,-0.00004670,-0.00025769,-0.00000746,-0.00000 767,0.00000630,0.00000355,0.00000846,-0.00000254,0.00000581,-0.0000029 9,0.00001265,-0.00001753,0.00005977,-0.00002671,0.00005766,0.00003557, 0.00003771,-0.00000914,-0.00000659,0.00001027,-0.00015925,0.00008742,- 0.00015513,-0.00023603,-0.00004874,-0.00095086,-0.00140898,-0.00097145 ,-0.00088414,-0.00062278,0.00060625,0.00059921,-0.00041569,0.00177229, 0.00081322,-0.24728969,0.10423755,0.09329103,-0.01418524,0.00787772,0. 01045681,0.00067786,0.00393840,-0.00325467,0.00032908,-0.00046759,-0.0 0037135,0.00243025,0.00197442,0.00072983,0.00000490,-0.00000770,-0.000 00093,-0.00000212,-0.00000145,-0.00000246,0.00000148,0.00000161,-0.000 00017,-0.00000129,-0.00000087,0.00000076,0.00000119,-0.00000175,-0.000 00056,-0.00000325,0.00000239,0.00000214,-0.00000294,0.00000224,0.00000 284,-0.00000040,0.00000321,0.00000124,0.00001394,0.00005441,-0.0000346 9,-0.00000150,0.00000318,0.00000484,-0.00089771,0.00037307,-0.00133585 ,0.26208701,-0.00004675,-0.00015109,0.00003598,-0.00000214,-0.00000156 ,-0.00000431,0.00000548,-0.00000169,-0.00000542,-0.00001172,-0.0000183 7,-0.00000725,0.00000799,-0.00000602,-0.00000045,0.00000603,0.00000327 ,-0.00001691,-0.00000204,0.00000895,-0.00001325,0.00002239,-0.00012968 ,0.00028887,-0.00003986,-0.00017270,0.00014765,-0.00000731,-0.00001017 ,0.00000930,0.00000029,0.00000196,-0.00000009,-0.00000117,-0.00000368, 0.00001410,0.00000580,0.00002011,0.00000175,-0.00000204,0.00004646,0.0 0001959,-0.00000145,0.00000205,0.00000514,-0.00015487,0.00001672,0.000 02096,0.00041054,-0.00002356,-0.00048492,-0.00202217,-0.00230602,-0.00 039924,0.00061136,0.00019344,-0.00034283,-0.00008448,0.00282166,0.0014 8528,0.10523201,-0.08820943,-0.04453139,0.00981222,-0.00135776,-0.0061 4387,0.00382695,0.00543646,0.00221503,-0.00038228,-0.00057407,0.000398 28,0.00166493,0.00530516,0.00077301,0.00000089,-0.00000584,-0.00000061 ,-0.00000248,-0.00000044,-0.00000346,-0.00000609,0.00000309,0.00000605 ,0.00000157,-0.00000146,-0.00000198,-0.00000158,-0.00000091,0.00000097 ,0.00000156,0.00000008,0.00000064,-0.00000254,-0.00000094,0.00000187,- 0.00000050,0.00000174,0.00000047,0.00002025,0.00001488,0.00000704,0.00 000009,0.00000228,-0.00000540,-0.00004317,0.00089357,0.00029392,-0.116 50126,0.08195273,-0.00035982,0.00027370,-0.00001102,-0.00002166,-0.000 00968,0.00002568,-0.00003399,0.00000780,0.00002397,-0.00012718,0.00000 590,0.00002850,-0.00002987,-0.00001883,0.00000900,0.00000196,-0.000006 92,0.00002003,-0.00004158,-0.00001480,-0.00000917,-0.00012597,0.000145 85,0.00027526,-0.00001509,0.00002808,-0.00033023,0.00000398,-0.0000122 4,0.00001825,0.00001833,0.00003129,-0.00002720,0.00002500,0.00002990,- 0.00001667,0.00012406,0.00001475,0.00004099,-0.00009366,0.00000589,-0. 00004391,0.00000008,-0.00007197,0.00003907,-0.00002124,-0.00007914,0.0 0023162,-0.00016282,0.00022138,-0.00062364,0.00093147,-0.00092522,0.00 086005,-0.00084999,0.00038795,0.00065147,0.02682214,-0.01295860,-0.006 41885,0.09408355,-0.04427529,-0.10333109,-0.01753192,0.00843912,0.0111 0912,-0.00286786,0.00210967,-0.00182857,-0.00049136,0.00027712,-0.0009 0768,-0.00040703,0.00117127,-0.00590698,-0.00004015,-0.00000270,-0.000 02300,0.00000815,-0.00001583,0.00001766,0.00003698,-0.00000672,-0.0000 1926,-0.00001023,0.00000194,0.00000617,0.00000090,0.00000083,-0.000003 26,0.00001982,0.00000090,-0.00001633,-0.00000383,-0.00000244,0.0000000 2,0.00000087,0.00000335,-0.00000169,0.00013790,-0.00002445,-0.00001720 ,-0.00000603,0.00000718,-0.00000074,-0.00163014,-0.00011855,-0.0006484 5,-0.09879187,0.04644729,0.10639197,-0.00005722,0.00002754,-0.00004249 ,0.00000119,0.00000269,-0.00000404,0.00000462,-0.00000139,-0.00000364, 0.00001666,0.00000625,-0.00001769,0.00000139,0.00000169,-0.00000121,-0 .00000010,0.00000042,-0.00000446,0.00000082,0.00000206,-0.00000284,-0. 00031754,0.00004344,-0.00034548,-0.00003649,0.00027224,-0.00050718,0.0 0000271,-0.00000085,0.00000241,-0.00000101,-0.00000147,0.00000183,-0.0 0000094,-0.00000134,0.00000268,-0.00000920,-0.00000808,0.00000352,-0.0 0002871,0.00002585,0.00000101,0.00000224,0.00000732,0.00000118,0.00003 446,0.00003082,-0.00007320,0.00003017,0.00002980,0.00001750,0.00072039 ,-0.00012649,-0.00071398,0.00028042,-0.00216208,0.00124084,-0.00153664 ,0.00482730,-0.00203516,0.00732846,-0.00022294,-0.02261809,-0.06061134 ,0.00846935,0.04209524,-0.00054201,-0.00054481,0.02694455,-0.00341868, 0.00460805,0.00100717,-0.00083944,0.00010806,-0.00021278,0.00000338,0. 00000002,0.00000306,-0.00000181,0.00000173,-0.00000294,-0.00000517,0.0 0000155,0.00000319,0.00000142,-0.00000049,-0.00000136,-0.00000063,-0.0 0000041,0.00000073,-0.00000070,-0.00000084,0.00000147,-0.00000051,0.00 000032,0.00000141,-0.00000026,0.,-0.00000004,-0.00002886,-0.00000736,0 .00001962,0.00000423,0.00000199,-0.00001308,-0.00001572,-0.00000582,-0 .00002654,-0.00034427,-0.00198443,-0.00007492,0.05939497,0.00006285,-0 .00000267,0.00000820,-0.00000222,-0.00000345,0.00000090,-0.00000225,-0 .00000017,0.00000090,-0.00001772,-0.00002177,0.00000941,-0.00000469,-0 .00000665,-0.00000029,0.00000345,-0.00000502,-0.00000680,-0.00001311,- 0.00000054,-0.00001065,0.00011745,-0.00029950,0.00008693,0.00019160,0. 00029826,0.00025838,0.00000145,-0.00000902,0.00001262,0.00000424,0.000 00981,-0.00000648,0.00000960,0.00000635,0.00000202,0.00001280,0.000022 13,-0.00000091,0.00001987,0.00000897,0.00000134,-0.00000012,-0.0000089 4,0.00000945,-0.00011090,-0.00000560,0.00002449,-0.00004450,-0.0000385 3,-0.00004457,-0.00041875,0.00043529,0.00047378,-0.00199743,-0.0027361 4,-0.00097214,0.00498260,0.00508690,0.00199970,-0.00253021,0.00360979, 0.01238600,0.00879788,-0.04188063,0.00479311,0.00149958,0.00332397,-0. 01227683,0.00441188,0.00383045,-0.00031262,0.00030807,-0.00082708,0.00 004585,-0.00000331,-0.00000449,-0.00000370,-0.00000044,-0.00000299,0.0 0000081,0.00000274,0.00000085,0.00000008,-0.00000117,-0.00000077,0.000 00051,-0.00000008,-0.00000092,-0.00000047,0.00000110,0.00000099,-0.000 00033,-0.00000356,-0.00000071,0.00000261,-0.00000042,0.00000223,0.0000 0023,0.00002650,0.00001807,-0.00001734,0.00000166,0.00000162,0.0000064 0,0.00001901,0.00001299,0.00000169,-0.00208714,-0.00320512,-0.00032859 ,-0.01301029,0.03267737,-0.00005138,0.00003527,-0.00006268,0.00000362, 0.00000584,-0.00000764,0.00001155,-0.00000197,-0.00000915,0.00001562,0 .00003402,-0.00002999,0.00001138,0.00000750,-0.00000007,-0.00000373,0. 00001070,-0.00000240,0.00001514,0.00000699,0.00000346,-0.00025047,0.00 009614,-0.00021172,0.00024583,-0.00011677,0.00022280,-0.00000296,0.000 00351,-0.00000640,-0.00000685,-0.00001250,0.00000861,-0.00001256,-0.00 000749,0.00000250,-0.00000882,-0.00003209,0.00000422,-0.00002306,0.000 01176,0.00000798,0.00000722,0.00001491,-0.00000712,0.00002044,0.000024 11,-0.00004787,0.00001777,0.00002132,-0.00001115,0.00064977,-0.0002217 9,-0.00038298,-0.00055346,-0.00003765,0.00025371,-0.00260296,0.0019396 9,0.00025088,0.00497346,-0.00122068,-0.01281801,0.04361700,0.00428642, -0.34317900,-0.00115594,0.00137998,-0.00682476,0.00197801,-0.00062082, 0.00120122,-0.00034513,0.00005566,0.00068440,0.00000667,0.00000409,0.0 0000654,-0.00000143,0.00000468,-0.00000447,-0.00001406,0.00000227,0.00 000820,0.00000425,-0.00000060,-0.00000294,-0.00000198,0.00000069,0.000 00158,-0.00000182,-0.00000182,0.00000252,0.00000190,-0.00000068,-0.000 00135,-0.00000007,-0.00000213,-0.00000008,-0.00003288,-0.00003286,0.00 003417,0.00000226,-0.00000078,-0.00000985,0.00000010,-0.00000309,-0.00 001606,-0.00041437,-0.00022792,0.00068279,-0.04601332,-0.00544075,0.36 067879,-0.00006402,0.00001562,-0.00005002,0.00001128,0.00000117,-0.000 01122,0.00001211,-0.00000427,-0.00000822,0.00005707,-0.00001216,-0.000 02482,0.00000565,0.00000313,-0.00000511,0.00000163,-0.00000136,-0.0000 0743,0.00000978,0.00000287,0.00000106,0.00005037,-0.00001693,-0.000037 60,0.00020266,0.00009309,0.00020157,0.00000274,0.00000477,-0.00000387, -0.00000378,-0.00000803,0.00000882,-0.00000675,-0.00000806,0.00000854, -0.00004174,-0.00000066,-0.00000699,0.00000464,-0.00000894,0.00001186, -0.00000261,0.00002478,-0.00001323,-0.00003009,0.00002640,0.00000688,- 0.00013373,0.00004327,-0.00024834,-0.00047822,0.00015800,0.00090799,-0 .00033811,-0.00171978,-0.00043952,0.00040967,0.00384464,-0.00303911,0. 00028330,-0.00036970,-0.00067464,0.00249954,0.00174551,0.00060231,0.00 016613,0.00160690,-0.00115743,-0.26183046,0.10199543,0.09415353,-0.012 46314,0.00713932,0.00981801,0.00001141,-0.00000073,0.00000772,-0.00000 415,0.00000411,-0.00000794,-0.00001205,0.00000389,0.00000662,0.0000025 0,-0.00000105,-0.00000191,0.00000030,-0.00000101,0.00000003,-0.0000110 8,0.00000135,0.00000818,0.00000133,0.00000138,0.00000059,-0.00000056,- 0.00000006,0.00000099,-0.00007199,0.00000504,0.00003943,0.00000403,-0. 00000365,-0.00000583,0.00000055,0.00001022,0.00000724,-0.00026849,-0.0 0042484,0.00002744,0.00008167,0.00022758,-0.00006655,0.27220522,0.0000 6776,-0.00000845,0.00009708,-0.00001626,-0.00000130,0.00000781,-0.0000 0856,0.00000134,0.00000152,-0.00009235,-0.00000929,-0.00000547,-0.0000 1378,-0.00000628,0.00000158,-0.00000832,0.00001546,0.00000326,-0.00003 832,0.00000718,-0.00002503,-0.00000814,-0.00003957,0.00011079,0.000184 04,0.00034229,-0.00003947,0.00001061,-0.00002709,0.00004103,0.00000904 ,0.00002122,-0.00002451,0.00002398,0.00002029,-0.00000473,0.00005714,0 .00000650,0.00001776,-0.00000725,0.00000509,-0.00001142,-0.00000518,-0 .00001576,0.00001079,0.00006598,-0.00000195,-0.00002910,-0.00002583,-0 .00019284,0.00007637,0.00041746,-0.00002058,-0.00051750,-0.00192445,-0 .00290604,-0.00028496,0.00390877,0.00553638,0.00226596,-0.00036245,-0. 00045374,0.00040128,0.00193178,0.00505578,0.00091237,-0.00114007,0.003 57064,0.00176753,0.10203414,-0.08421330,-0.04062438,0.00964293,-0.0005 2382,-0.00568332,-0.00001348,-0.00000299,-0.00000914,0.00000076,-0.000 00921,0.00000441,0.00000681,0.00000078,0.00000089,-0.00000110,-0.00000 116,-0.00000061,-0.00000334,-0.00000044,0.00000079,0.00001593,-0.00000 221,-0.00000897,-0.00000705,-0.00001457,0.00000029,-0.00000045,0.00000 204,-0.00000301,0.00009823,0.00003937,-0.00003120,-0.00000435,0.000001 48,0.00000174,-0.00000883,0.00000403,0.00000267,-0.00044209,-0.0008884 6,-0.00010588,0.00006901,0.00050480,0.00011933,-0.11240934,0.07748321, -0.00006390,0.00000112,-0.00004562,0.00001394,-0.00000291,-0.00000839, 0.00000823,-0.00000459,-0.00000247,0.00007350,-0.00004282,-0.00000430, -0.00000037,0.00000096,-0.00000596,0.00000261,-0.00001050,-0.00000585, 0.00000218,-0.00000319,-0.00000143,0.00007912,-0.00005837,-0.00001466, -0.00054204,0.00031985,-0.00005429,0.00000635,0.00000385,-0.00000102,- 0.00000101,0.00000038,0.00000289,0.00000237,-0.00000476,0.00000712,-0. 00005367,0.00002367,-0.00001284,0.00000924,-0.00000995,0.00000828,-0.0 0000800,0.00001793,-0.00000970,-0.00003055,0.00002812,-0.00000109,-0.0 0014995,0.00009207,-0.00023264,-0.00066865,0.00025957,0.00079557,0.001 34493,-0.00114656,0.00098287,-0.00273686,0.00229173,-0.00217715,-0.000 52299,0.00029011,-0.00072706,-0.00026349,0.00127847,-0.00575632,0.0266 8859,-0.01216585,-0.00763196,0.09264037,-0.03985349,-0.10041618,-0.017 47190,0.00800111,0.01156735,0.00000976,-0.00000379,0.00000656,-0.00000 466,0.00000360,-0.00000777,-0.00000567,0.00000310,0.00000152,-0.000000 59,-0.00000033,0.00000061,0.00000324,-0.00000185,-0.00000146,-0.000014 14,0.00000313,0.00000918,0.00000016,0.00000292,0.00000349,-0.00000046, 0.00000161,0.00000104,-0.00007372,0.00002821,0.00002671,0.00000496,-0. 00000282,-0.00000449,-0.00000277,0.00000530,0.00000717,-0.00000707,-0. 00011979,0.00010444,0.00141513,-0.00063046,-0.00034629,-0.09963583,0.0 4186987,0.10329366,0.00079059,0.00011846,-0.00016944,-0.00003799,-0.00 001566,0.00003767,-0.00006291,0.00001526,0.00003850,-0.00029620,-0.000 20837,0.00020717,-0.00003990,-0.00003451,0.00000954,-0.00000037,0.0000 0795,0.00002726,-0.00008434,-0.00000782,-0.00003119,-0.00064458,-0.000 24894,0.00043481,-0.00033974,0.00007292,0.00004905,0.00000062,-0.00004 272,0.00005407,0.00003525,0.00005924,-0.00005630,0.00006074,0.00003502 ,-0.00000756,0.00007519,0.00013850,-0.00003360,-0.00000063,0.00002739, 0.00000101,-0.00004860,-0.00005456,0.00005225,-0.00078980,0.00023010,- 0.00095244,-0.00002289,-0.00001192,-0.00008230,-0.00020341,-0.00177790 ,0.00130034,0.00050769,0.00010966,-0.00111986,0.00060422,-0.00080185,0 .02657688,-0.00330998,0.00459349,0.00120882,-0.00110289,0.00021887,-0. 00019433,-0.00118193,0.00455923,-0.00242915,0.00710312,0.00029531,-0.0 2252593,-0.06138139,0.00670808,0.04389045,-0.00003149,-0.00001969,-0.0 0003411,0.00001294,-0.00003054,0.00002954,0.00006844,-0.00001331,-0.00 003492,-0.00001452,0.00000169,0.00000821,0.00000150,-0.00000201,-0.000 00260,0.00002512,0.00000375,-0.00001952,-0.00001036,-0.00001479,-0.000 00328,0.00000110,0.00000630,-0.00000464,0.00054188,0.00045276,-0.00036 462,-0.00000220,-0.00001248,0.00002101,0.00010565,-0.00003629,-0.00001 164,-0.00008744,0.00009247,0.00148643,-0.00011130,-0.00045717,-0.00001 386,-0.00026202,-0.00201492,-0.00004529,0.06005360,-0.00028824,0.00016 372,0.00036465,-0.00001147,0.00001114,-0.00001751,0.00006182,-0.000016 69,-0.00004947,-0.00039957,0.00037599,-0.00030955,0.00006084,-0.000004 68,0.00003719,-0.00000614,0.00009783,-0.00002124,0.00002988,0.00004902 ,-0.00004717,0.00083414,-0.00037300,-0.00026483,0.00006780,-0.00021698 ,-0.00005124,-0.00005668,-0.00003464,0.00001545,-0.00001453,-0.0000194 7,0.00000039,-0.00006153,0.00000410,0.00001808,0.00040710,-0.00024583, 0.00008521,-0.00001902,0.00003326,0.00000391,-0.00002783,0.00005617,0. 00000117,0.00007686,-0.00028656,0.00038607,-0.00056900,0.00024180,-0.0 0002638,-0.00107535,-0.00273488,-0.00052466,0.00001597,0.00041699,0.00 065638,0.00107946,0.00434789,-0.01221108,0.00455717,0.00370291,-0.0000 4941,0.00001121,-0.00071835,-0.00010557,0.00466563,0.00507431,0.001690 40,-0.00202588,0.00322334,0.01280943,0.00667095,-0.04170120,0.00567221 ,-0.00006276,0.00003341,0.00001357,-0.00000719,0.00000490,-0.00002956, -0.00007902,0.00002298,0.00005556,0.00001607,-0.00000462,-0.00001623,- 0.00002084,0.00000753,0.00000175,0.00003710,-0.00001125,-0.00002343,-0 .00000248,-0.00000626,0.00000082,0.00000038,-0.00000225,-0.00000306,0. 00043581,-0.00085694,0.00079987,-0.00002160,-0.00001564,-0.00002271,-0 .00009174,-0.00007411,-0.00001985,0.00016329,0.00033681,-0.00067011,-0 .00045455,-0.00080156,-0.00007147,-0.00196193,-0.00329527,-0.00046045, -0.01195970,0.03319071,-0.00026523,0.00004360,-0.00000664,0.00000813,- 0.00000566,-0.00000616,-0.00000896,-0.00000033,0.00000661,0.00011865,- 0.00033105,0.00005079,0.00001031,-0.00000920,0.00000417,0.00000301,0.0 0003420,-0.00000004,-0.00002503,0.00001307,-0.00003142,-0.00196026,0.0 0108895,-0.00012675,-0.00012339,0.00005076,-0.00000074,-0.00001407,-0. 00002832,0.00002654,0.00001036,0.00002394,-0.00002485,0.00004523,-0.00 000967,0.00003203,-0.00017571,0.00007577,-0.00003618,0.00003250,0.0000 1929,0.00001163,-0.00004693,0.00003714,0.00000798,-0.00007846,-0.00013 867,0.00027662,0.00027858,0.00003781,-0.00006949,-0.00045821,0.0001871 1,-0.00115574,0.00022603,-0.00002864,-0.00061967,0.00105701,0.00073516 ,-0.00788990,0.00190762,-0.00035305,0.00105372,-0.00016106,-0.00008305 ,0.00065450,-0.00227872,0.00185296,0.00046753,0.00457503,-0.00064608,- 0.01271266,0.04509479,0.00485769,-0.34252233,0.00002377,-0.00001941,0. 00000100,-0.00000821,-0.00000502,-0.00000277,0.00001578,-0.00000076,-0 .00000929,-0.00000302,-0.00000067,0.00000311,0.00000589,-0.00000483,0. 00000026,-0.00001599,0.00000533,0.00001241,-0.00000539,-0.00000769,0.0 0000084,0.00000029,0.00000413,-0.00000264,-0.00005859,0.00054873,0.000 17176,0.00001146,-0.00000179,-0.00001159,-0.00001958,-0.00000562,-0.00 001414,-0.00006944,0.00012556,-0.00037725,-0.00004561,-0.00007946,-0.0 0006821,-0.00036595,-0.00031901,0.00065956,-0.04728215,-0.00762031,0.3 6230184,0.00005269,-0.00001066,-0.00003071,-0.00134426,0.00100521,-0.0 0026379,-0.00006339,-0.00154774,-0.00144231,0.00067093,-0.00004314,-0. 00101700,-0.00009413,-0.00007642,-0.00002162,0.00007228,-0.00002703,0. 00010061,-0.00014193,-0.00000582,0.00005571,0.00019338,0.00014089,-0.0 0017677,-0.00001602,0.00000604,-0.00000921,-0.00001041,-0.00001008,0.0 0002729,0.00012750,0.00012755,-0.00011199,0.00024189,0.00018903,-0.000 29961,-0.00210629,-0.00002930,-0.00233583,0.00003890,-0.00003408,0.000 38955,0.00003725,0.00012404,0.00001598,-0.00027741,-0.00002918,0.00000 348,0.00002335,0.00000159,-0.00006024,0.00007009,-0.00004180,0.0001021 9,0.00001728,-0.00000827,0.00001217,0.00003337,-0.00000882,0.00001546, -0.00001510,0.00000667,-0.00000941,0.00000295,-0.00000168,0.00000122,- 0.00001396,0.00000827,-0.00001703,0.00001791,-0.00001076,0.00000042,-0 .00002646,0.00000903,0.00000514,-0.01429567,0.01353265,-0.00984196,-0. 20805694,0.12831541,-0.08561948,0.00631304,-0.00244372,0.00334967,0.00 126551,0.00109739,0.00210964,-0.00024658,-0.00062920,0.00028863,-0.000 26577,0.00174294,0.00422106,-0.00000702,-0.00001910,-0.00002117,-0.000 00266,-0.00001240,0.00000578,0.00046830,-0.00057795,-0.00001887,0.0001 2327,0.00004859,-0.00006262,0.00001243,0.00000083,-0.00000149,0.000001 27,0.00000034,0.00000497,-0.00000098,0.00000160,-0.00000222,-0.0000015 1,0.00000638,-0.00000290,0.00002442,-0.00001475,0.00000909,0.21689622, 0.00004340,-0.00003194,0.00000194,0.00010394,0.00009708,0.00027981,-0. 00184290,-0.00237306,-0.00197290,-0.00100104,-0.00074082,0.00207002,-0 .00017241,0.00015979,0.00001890,0.00006852,-0.00009049,0.00012638,-0.0 0026486,0.00009085,0.00013453,0.00000741,-0.00001500,-0.00000671,-0.00 000539,-0.00000098,-0.00000616,-0.00015519,-0.00003549,-0.00013148,0.0 0030382,-0.00001456,0.00005471,0.00076949,0.00039950,-0.00071606,-0.00 124155,-0.00334157,-0.00041846,0.00018722,-0.00012068,0.00059666,-0.00 003078,0.00011062,0.00001127,-0.00021485,-0.00006647,0.00004971,-0.000 00451,-0.00001119,0.00001025,-0.00000692,-0.00001392,0.00001389,0.0000 0632,-0.00000061,0.00000254,-0.00000457,0.00000780,-0.00001085,0.00000 012,-0.00000295,-0.00000372,0.00000272,-0.00000210,-0.00000509,-0.0000 0016,0.00000078,0.00000147,-0.00000240,-0.00000076,-0.00000893,-0.0000 0026,-0.00000840,0.00003100,0.00453909,0.00015358,0.00117124,0.1280608 3,-0.13403972,0.07386236,0.00837070,-0.00125080,0.00301751,0.00105735, 0.00334423,0.00300189,-0.00088987,-0.00053052,-0.00043570,0.00247341,0 .00474969,0.00095487,0.00000078,-0.00000539,-0.00000017,0.00005658,-0. 00002085,0.00001583,-0.00030508,-0.00020335,0.00013920,0.00002977,-0.0 0000562,-0.00003755,0.00000705,0.00001360,0.00000844,0.00000321,0.0000 0104,-0.00000236,0.00000104,0.00000120,-0.00000145,0.00000414,0.000000 92,0.00000750,-0.00000464,0.00000464,0.00001362,-0.14008925,0.13438055 ,-0.00012150,0.00002145,0.00009037,0.00195970,-0.00093036,-0.00006620, -0.00080495,-0.00225823,0.00207818,0.00139511,0.00058278,-0.00437193,0 .00011220,0.00006296,0.00017554,-0.00012351,0.00020539,-0.00012717,0.0 0004935,0.00007414,-0.00010085,-0.00034570,-0.00027247,0.00024197,0.00 001938,-0.00001517,0.00001846,-0.00009860,-0.00006327,0.00002324,0.000 02737,-0.00018950,0.00017951,-0.00026153,0.00031093,-0.00038183,0.0002 3318,-0.00208937,0.00029978,-0.00042815,0.00023475,0.00034822,0.000070 65,-0.00003008,0.00013060,0.00026113,-0.00005187,-0.00005061,-0.000052 88,-0.00000210,0.00009947,-0.00009380,0.00007470,-0.00014782,-0.000023 59,0.00001648,-0.00001688,-0.00001628,0.00000238,0.00000065,0.00001272 ,-0.00000897,0.00001277,-0.00000705,0.00000185,0.00000406,0.00001260,- 0.00000579,0.00001178,-0.00002014,0.00000249,0.00000745,0.00001329,-0. 00002210,-0.00004166,0.01082407,-0.00965375,0.01242254,-0.08622637,0.0 7470513,-0.10283341,-0.02115461,0.01564775,-0.00589423,0.00200566,0.00 295516,-0.00407466,0.00096581,-0.00066476,-0.00088968,0.00287608,0.001 55841,-0.00098250,-0.00000567,-0.00000223,-0.00000682,0.00000189,0.000 06425,0.00001612,-0.00029714,0.00067360,-0.00066820,-0.00025877,-0.000 17656,0.00010247,-0.00000999,0.00001074,0.00000692,-0.00000276,0.00000 285,-0.00000287,0.00000125,0.00000001,0.00000423,0.00000064,0.00000666 ,-0.00000459,-0.00000384,0.00004675,-0.00001108,0.09060072,-0.08170687 ,0.10467513,0.00000497,0.00000242,-0.00000387,-0.00069834,-0.00028726, 0.00193840,0.00089234,-0.00278429,0.00017109,0.00008402,-0.00006826,-0 .00012288,-0.00000051,-0.00002179,-0.00000289,0.00000230,-0.00002312,0 .00001650,0.00000137,-0.00001100,0.00002897,0.00000599,0.00000505,0.00 000016,-0.00000081,-0.00000057,0.00000010,0.00000131,0.00001738,-0.000 01365,0.00000197,0.00003232,-0.00001756,-0.00001652,0.00001263,-0.0000 2632,-0.00012117,-0.00001595,-0.00007520,-0.00002886,-0.00000521,0.000 00557,0.00000594,-0.00000284,0.00000526,0.00000811,-0.00001376,-0.0000 0686,0.00000012,-0.00000329,-0.00000180,0.00000527,-0.00000083,0.00000 453,0.00000050,0.00000029,0.00000001,-0.00000071,0.00000110,-0.0000005 0,0.00000023,-0.00000090,0.00000024,-0.00000016,-0.00000015,-0.0000005 2,0.00000015,0.00000007,-0.00000010,0.00000041,-0.00000055,-0.00000068 ,-0.00000054,-0.00000053,0.00000226,-0.00121525,0.00002389,0.00013850, -0.00243866,0.00461635,-0.00083506,0.00810196,0.00716797,-0.02089478,- 0.05791778,-0.00323571,0.03792603,0.00122232,-0.01048721,0.02405519,-0 .00180930,0.00411967,0.00203253,0.00000157,0.00000058,0.00000005,0.000 00142,-0.00000603,-0.00000894,0.00003058,-0.00003026,0.00000766,0.0000 4523,0.00003533,-0.00002787,0.00000138,0.00000043,0.00000070,0.0000002 4,0.00000044,-0.00000031,0.00000024,0.00000027,0.00000003,0.00000039,0 .00000046,0.00000028,0.00000037,-0.00000008,0.00000096,0.00033672,0.00 023256,-0.00097261,0.05357203,-0.00000096,0.00000181,0.00000104,0.0004 0047,0.00031437,-0.00053699,-0.00230085,-0.00184094,-0.00225015,-0.000 12242,-0.00010165,0.00007592,-0.00000042,-0.00000153,0.00000627,0.0000 0155,-0.00002477,0.00002874,-0.00001016,-0.00001284,0.00002121,-0.0000 2703,-0.00000818,0.00001115,0.00000017,-0.00000168,0.00000009,-0.00002 238,0.00000626,-0.00002024,0.00000989,0.00001157,-0.00001831,0.0000200 3,0.00000829,-0.00005712,-0.00001429,-0.00022148,-0.00002448,-0.000009 68,-0.00001387,0.00001077,-0.00001469,-0.00001525,0.00000235,0.0000114 5,-0.00002141,0.00002270,-0.00000420,-0.00000371,0.00000468,-0.0000034 4,0.00000285,-0.00001121,-0.00000031,0.00000116,-0.00000035,0.00000088 ,0.00000026,0.00000116,-0.00000058,-0.00000081,-0.00000031,-0.00000011 ,-0.00000037,0.00000017,0.00000009,0.00000024,0.00000018,-0.00000138,- 0.00000046,0.00000017,-0.00000064,-0.00000199,-0.00000141,0.00024251,- 0.00089508,-0.00077170,0.00504452,0.00166533,0.00238034,-0.00475394,-0 .00085473,0.01733660,-0.00272199,-0.07657416,0.10148705,0.00023818,0.0 0506689,-0.00822573,0.00375393,0.00486880,0.00103702,0.00000022,0.0000 0029,0.00000171,0.00001764,0.00002468,-0.00001729,-0.00001895,0.000037 11,-0.00002187,0.00000268,-0.00001260,0.00000581,-0.00000050,0.0000029 5,0.00000113,0.00000046,0.00000068,0.00000005,0.00000022,0.00000054,0. 00000003,0.00000044,0.00000120,0.00000014,0.00000067,0.00000355,-0.000 00013,-0.00031540,-0.00017464,0.00067922,0.00250008,0.07128175,0.00000 769,-0.00000097,-0.00000739,0.00036128,0.00028702,-0.00079551,-0.00090 215,-0.00165688,0.00075323,0.00001276,0.00000211,-0.00014922,-0.000022 23,-0.00001564,0.00000366,0.00000387,-0.00004056,0.00004133,-0.0000274 2,-0.00002411,0.00002463,0.00000890,0.00001746,-0.00002239,-0.00000360 ,0.00000157,-0.00000304,-0.00001249,0.00001098,-0.00001475,0.00002371, 0.00004179,-0.00003629,0.00005799,-0.00001298,0.,-0.00013009,-0.000017 61,-0.00000944,0.00003214,-0.00003513,0.00000996,-0.00000891,0.0000038 0,-0.00000618,-0.00002981,-0.00000265,0.00003116,0.00000269,0.00000093 ,-0.00000843,0.00000667,-0.00000535,0.00000710,0.00000415,-0.00000215, 0.00000322,0.00000712,-0.00000264,0.00000367,-0.00000342,0.00000166,-0 .00000354,0.00000135,-0.00000066,0.00000039,-0.00000291,0.00000172,-0. 00000287,0.00000218,-0.00000124,0.00000025,-0.00000427,0.00000214,0.00 000138,-0.00043120,-0.00044450,0.00042215,-0.00150571,0.00283107,0.000 87287,0.00590523,0.00270076,-0.00907248,0.03672810,0.10199420,-0.30853 844,-0.00028846,0.00506157,-0.00950449,0.00287355,0.00069413,0.0022890 9,-0.00000034,0.00000029,0.00000079,0.00002725,0.00003481,-0.00002157, 0.00000790,-0.00003025,0.00002637,-0.00000515,-0.00001630,0.00001311,- 0.00000017,0.00000079,-0.00000093,0.00000049,-0.00000003,0.00000123,-0 .00000010,0.00000034,-0.00000067,-0.00000014,0.00000032,0.00000041,0.0 0000209,-0.00000259,0.00000109,0.00023614,0.00000887,-0.00031598,-0.04 216546,-0.10992440,0.32392492,0.00000337,0.00000136,-0.00000312,0.0000 6347,-0.00185602,-0.00138309,-0.00134622,0.00094861,-0.00036221,-0.000 01391,-0.00008188,0.00003464,-0.00000031,-0.00001183,0.00000994,0.0000 1899,-0.00003189,0.00004585,0.00001580,-0.00003791,0.00002628,-0.00001 074,0.00000322,-0.00001193,-0.00000235,0.00000062,-0.00000223,-0.00000 949,-0.00000030,0.00000472,-0.00003823,0.00005356,-0.00008636,0.000021 08,0.00006715,-0.00008530,0.00032017,-0.00002266,0.00022870,0.00001409 ,-0.00001090,-0.00001324,-0.00000803,-0.00000478,0.00001158,0.00000268 ,0.00000249,0.00001723,-0.00000084,-0.00000115,-0.00000330,0.00000299, 0.00000001,-0.00000044,0.00000276,-0.00000113,0.00000221,0.00000522,-0 .00000190,0.00000370,-0.00000256,0.00000075,-0.00000290,0.00000092,-0. 00000060,0.00000043,-0.00000200,0.00000127,-0.00000187,0.00000059,-0.0 0000080,0.00000045,-0.00000317,0.00000072,-0.00000018,0.00151744,0.001 17834,0.00162603,-0.00025387,-0.00070128,0.00037708,-0.00018415,0.0021 0001,0.00454925,-0.01309085,0.01332013,-0.01166209,-0.20627731,0.12945 031,-0.07928963,0.00441137,-0.00165846,0.00338022,0.00000057,-0.000000 64,0.00000534,-0.00003015,0.00003550,-0.00002659,0.00000813,-0.0000480 8,-0.00000754,0.00000218,0.00000713,0.00000992,-0.00000044,0.00000088, -0.00000072,0.00000059,0.00000033,0.00000095,0.00000006,0.00000042,-0. 00000047,0.,0.00000044,0.00000043,0.00000133,0.00000003,0.00000049,-0. 00002391,-0.00002692,-0.00006174,-0.00006730,-0.00189132,-0.00075138,0 .21492796,-0.00000922,-0.00000142,0.00001391,-0.00222593,-0.00233584,- 0.00199966,0.00028546,-0.00011098,0.00012569,-0.00003887,-0.00022898,0 .00022180,-0.00001510,-0.00000795,-0.00000298,0.00000528,-0.00001717,0 .00003267,0.00002455,-0.00001857,0.00002947,-0.00003425,-0.00001520,-0 .00000564,-0.00000063,-0.00000144,0.00000003,-0.00000855,0.00000442,-0 .00000715,-0.00003303,0.00002420,-0.00006101,-0.00000646,-0.00000922,- 0.00006275,0.00056636,0.00022764,-0.00027745,0.00006733,-0.00002844,0. 00007350,-0.00004533,-0.00001202,0.00003770,-0.00001377,-0.00002203,-0 .00000098,-0.00000431,-0.00000667,0.00001546,-0.00001026,0.00000904,-0 .00000926,0.00000040,0.00000094,0.00000017,0.00000206,-0.00000032,0.00 000274,-0.00000118,-0.00000092,-0.00000059,-0.00000021,-0.00000051,0.0 0000026,-0.00000038,0.00000059,-0.00000068,-0.00000089,-0.00000100,0.0 0000069,-0.00000193,-0.00000157,-0.00000295,0.00067413,0.00316069,0.00 343471,-0.00088741,-0.00056535,-0.00038084,0.00240882,0.00558783,0.000 95497,0.00277091,-0.00059474,0.00235360,0.12876179,-0.13498518,0.07263 039,0.01020016,-0.00251131,0.00246755,0.00000177,-0.00000171,0.0000030 3,-0.00001824,0.00001102,-0.00000934,0.00004871,-0.00004335,-0.0000751 9,-0.00003100,0.00000859,0.00004569,0.00000100,0.00000434,0.00000142,0 .00000064,0.00000111,0.00000024,0.00000031,0.00000067,0.00000002,0.000 00029,0.00000132,-0.00000008,0.00000109,0.00000413,-0.00000017,-0.0000 2022,-0.00010542,-0.00002585,-0.00173579,-0.00256473,-0.00147004,-0.14 075029,0.13513339,0.00002484,0.00000510,-0.00002396,-0.00073429,-0.002 38519,0.00194167,0.00118775,-0.00072524,0.00027438,-0.00008519,0.00031 181,-0.00068847,-0.00000319,-0.00004099,-0.00000302,0.00004740,-0.0000 4074,0.00004700,0.00000047,-0.00003791,0.00002292,0.00004474,0.0000093 3,-0.00000461,-0.00000101,-0.00000008,-0.00000111,-0.00001448,-0.00000 162,0.00001210,-0.00002735,0.00006520,-0.00009878,-0.00000324,0.000182 38,0.00000541,-0.00101481,0.00048271,0.00080663,-0.00011001,-0.0000384 1,0.00001874,0.00003609,-0.00000772,0.00000318,-0.00000827,0.00000226, 0.00003127,0.00000299,0.00000203,-0.00003682,0.00002165,-0.00000528,0. 00001401,0.00000133,-0.00000040,0.00000059,0.00000337,0.00000036,-0.00 000094,-0.00000223,0.00000039,-0.00000121,0.00000078,-0.00000060,-0.00 000084,-0.00000114,0.00000064,-0.00000058,0.00000141,-0.00000048,-0.00 000153,-0.00000112,0.00000057,0.00000543,0.00242039,0.00289939,-0.0048 9462,0.00082801,-0.00064304,-0.00081513,0.00376638,0.00144936,-0.00059 408,0.01248903,-0.01080911,0.01106204,-0.07782332,0.07187690,-0.099502 59,-0.02310914,0.01683663,-0.00544971,-0.00000009,-0.00000008,0.000005 67,-0.00004310,0.00002407,-0.00001087,-0.00018897,-0.00002285,0.000049 27,0.00003799,0.00006359,-0.00003627,-0.00000086,-0.00000039,-0.000001 73,0.00000075,0.00000035,0.00000016,-0.00000014,0.00000057,-0.00000043 ,0.00000023,0.00000021,0.00000037,0.00000173,-0.00000390,0.00000156,-0 .00007095,-0.00002259,0.00000782,-0.00113157,-0.00125824,0.00006176,0. 08345861,-0.07806019,0.09790976,-0.00001233,0.00001683,0.00004223,-0.0 0222394,-0.00038690,-0.00316668,0.00005811,-0.00000867,-0.00003502,0.0 0091558,-0.00018923,-0.00029597,-0.02679595,0.01456672,-0.01322411,-0. 00231616,-0.00112307,0.00444621,-0.00078276,-0.00004611,-0.00061386,-0 .00011279,-0.00026899,0.00003534,0.00001083,-0.00000343,0.00000703,-0. 00145445,-0.00062161,-0.00082023,0.00179852,0.00122982,-0.00096425,-0. 19437859,0.12185148,-0.05171295,-0.00041305,0.00205702,0.00099533,0.00 005707,-0.00003041,0.00008760,0.00004291,0.00016211,0.00005927,0.00023 423,0.00019406,0.00004905,-0.00004149,0.00001523,0.00004789,0.00001096 ,0.00005107,-0.00016235,-0.00001165,0.00000506,-0.00000933,-0.00003007 ,0.00000601,-0.00001163,0.00000868,-0.00000564,0.00000605,-0.00000078, 0.00000113,-0.00000246,0.00000901,-0.00000568,0.00001301,-0.00000718,0 .00000609,-0.00000514,0.00001408,-0.00000684,0.00000851,0.00006949,0.0 0038372,0.00014336,-0.00005716,-0.00000158,-0.00003125,-0.00006771,0.0 0006387,-0.00001503,0.00004334,-0.00006113,-0.00003150,-0.00013871,0.0 0006603,0.00021228,0.00055897,-0.00004806,0.00019286,-0.00011743,-0.00 057732,-0.00000834,-0.00023107,-0.00027371,0.00062731,-0.00019147,0.00 013576,0.00010774,0.00001458,-0.00043780,-0.00013329,-0.00000145,0.000 00479,-0.00000085,0.00000062,0.00000106,-0.00000567,0.00000046,-0.0000 0111,0.00000167,0.00000177,-0.00000433,0.00000089,-0.00001079,0.000004 14,-0.00000081,-0.00000719,-0.00003274,-0.00001682,-0.00001444,-0.0000 1518,-0.00000608,0.00002297,0.00003227,-0.00000592,0.21914120,-0.00017 653,-0.00002900,0.00007561,-0.00088273,0.00051291,0.00200741,-0.000164 16,0.00005244,0.00006588,0.00231518,-0.00657634,-0.00396223,-0.0192027 0,0.01233687,-0.00867444,-0.00270452,-0.00088261,0.00186287,0.00020273 ,0.00019833,-0.00027197,-0.00046331,-0.00021310,0.00003056,0.00000746, -0.00000395,0.00000693,-0.00140017,-0.00003111,-0.00082029,0.00012213, 0.00074662,-0.00022528,0.12999920,-0.16034278,0.05056066,0.01732666,-0 .01141880,0.01018125,0.00029963,0.00026627,0.00020966,-0.00026189,0.00 015321,-0.00013497,0.00055486,-0.00017160,0.00022908,-0.00003473,0.000 03415,0.00018833,-0.00010368,0.00008162,-0.00029115,-0.00000854,0.0000 0491,-0.00000357,0.00000346,-0.00002075,0.00002571,0.00000023,0.000000 72,-0.00000540,0.00000055,0.00000073,0.00000889,0.00000010,0.00000053, 0.00000188,-0.00001167,0.00000141,0.00001007,-0.00000013,-0.00000574,- 0.00004459,-0.00056298,0.00067762,0.00101363,0.00033206,0.00016065,-0. 00017185,0.00008707,-0.00017758,0.00013276,-0.00015517,0.00004770,0.00 002083,-0.00023658,0.00014203,-0.00009212,0.00196654,-0.00035045,-0.00 159292,-0.00012812,-0.00042197,-0.00008635,0.00015341,-0.00013595,0.00 000948,0.00007342,0.00109007,-0.00090788,-0.00095005,-0.00069110,-0.00 031656,-0.00002112,0.00002366,-0.00000040,-0.00000202,0.00000089,0.000 00166,0.00000021,-0.00000075,0.00000185,-0.00000134,0.00000146,-0.0000 0380,-0.00000840,0.00003173,-0.00001287,-0.00014359,-0.00006897,0.0002 3519,-0.00002665,0.00002916,0.00001550,0.00000151,0.00001594,-0.000039 26,-0.13203602,0.16982357,0.00011315,-0.00005293,-0.00001537,-0.003556 56,0.00048293,-0.00166176,-0.00031881,0.00009943,0.00016101,0.00262590 ,-0.00613649,-0.00172982,0.00144178,-0.00064548,-0.00042706,-0.0020049 0,-0.00041272,0.00004303,0.00012776,-0.00041318,0.00023983,0.00022871, 0.00035678,0.00009278,0.00000534,-0.00000296,0.00000271,0.00046752,0.0 0020655,-0.00034959,0.00035624,-0.00016553,0.00035661,-0.05670285,0.05 027245,-0.07085393,0.01458275,-0.01055125,0.00613899,-0.00008971,0.000 63563,0.00023331,0.00003657,0.00012083,-0.00006373,-0.00046329,0.00010 859,-0.00008894,-0.00003175,-0.00004374,-0.00014971,-0.00004972,-0.000 03307,0.00021838,-0.00000564,0.00000274,-0.00000452,-0.00000961,0.0000 1006,-0.00002196,-0.00000241,0.00000089,0.00001776,-0.00000392,-0.0000 0025,-0.00000488,0.00000860,-0.00000478,0.00000653,-0.00000116,0.00000 388,0.00000330,0.00001832,-0.00000411,-0.00000841,0.00001082,-0.000209 95,0.00100164,0.00000013,0.00017353,-0.00013409,0.00023561,-0.00019988 ,0.00005357,-0.00019118,0.00003572,0.00000249,-0.00021160,0.00031861,0 .00007556,0.00290479,-0.00130054,-0.00303568,-0.00005505,0.00005422,0. 00006828,-0.00009288,0.00024123,0.00014708,0.00021174,-0.00007955,-0.0 0076218,-0.00032350,-0.00028524,0.00025025,0.00000414,0.00000324,0.000 00722,0.00000127,0.00000180,-0.00000044,-0.00000086,0.00000133,-0.0000 0001,0.00000040,-0.00000125,-0.00000079,-0.00000155,0.00000112,-0.0000 1440,-0.00008925,-0.00005966,0.00020349,-0.00003696,0.00001830,0.00002 132,-0.00000898,0.00001219,-0.00007196,0.06295293,-0.04978574,0.074573 30,-0.00048144,-0.00003244,0.00017835,0.00015999,-0.00027685,-0.000845 15,0.00013037,-0.00001474,-0.00008274,0.00017211,-0.00075365,0.0001922 7,-0.01293915,-0.01894668,0.03417636,0.00333462,-0.00027238,0.00079865 ,-0.00240595,-0.00179102,-0.00065260,-0.00031108,-0.00062017,0.0002736 9,-0.00001298,0.00000324,-0.00000874,-0.00044939,-0.00073355,0.0010904 4,-0.00271810,0.00319554,-0.00290022,-0.05303021,-0.00682168,0.0296111 0,-0.00049013,0.00084799,0.00262972,0.00016327,-0.00034676,-0.00079641 ,-0.00017073,-0.00001094,0.00008051,0.00020588,-0.00112533,-0.00036332 ,-0.00007342,0.00002433,0.00015542,0.00015997,-0.00005901,-0.00040879, 0.00001501,-0.00000558,0.00001548,0.00009828,-0.00002828,0.00009572,-0 .00002247,0.00000709,-0.00006018,0.00001316,-0.00000651,0.00001960,-0. 00003253,0.00002199,-0.00002443,-0.00000693,-0.00001306,0.00000841,-0. 00005526,0.00000744,-0.00003998,0.00076813,-0.00008432,0.00013401,-0.0 0010280,-0.00004472,-0.00007274,-0.00008798,0.00002127,-0.00001369,0.0 0009034,-0.00004363,-0.00002181,0.00001183,-0.00001334,0.00011155,-0.0 0077462,0.00019798,0.00050353,0.00005490,0.00003407,-0.00007249,-0.000 03292,-0.00019724,0.00012949,0.00008486,0.00075558,0.00025603,-0.00007 734,0.00007548,-0.00009984,-0.00001112,0.00002250,0.00000021,0.0000012 2,-0.00000032,0.00001469,0.00000033,0.00000232,-0.00000248,-0.00000447 ,0.00000794,-0.00000294,0.00001175,0.00002872,0.00001062,0.00002074,-0 .00000463,0.00002337,0.00000578,-0.00000591,-0.00001001,-0.00000260,0. ,0.00001823,0.00634621,0.00615546,-0.02212796,0.06242429,0.00020393,-0 .00018418,-0.00003772,-0.00059990,0.00017159,0.00091348,0.00018819,-0. 00001911,-0.00019059,-0.00121472,0.00168516,0.00186254,-0.00744854,-0. 01162864,0.01996403,0.00214335,0.00072781,-0.00010844,-0.00099408,-0.0 0093868,0.00009685,0.00047178,-0.00139195,0.00088324,-0.00003518,0.000 01843,-0.00003127,0.00023981,-0.00040910,0.00030533,-0.00250469,0.0018 9016,-0.00144058,-0.01005584,-0.07131158,0.07609543,0.00343292,0.00728 349,-0.02661233,0.00055544,0.00125403,0.00053417,0.00025761,-0.0000266 9,0.00008224,-0.00275031,-0.00134012,-0.00097586,-0.00010490,0.0000167 6,-0.00024072,0.00012680,-0.00026831,0.00044664,0.00004309,-0.00002504 ,0.00003436,0.00013113,-0.00002364,0.00006947,-0.00006275,0.00002899,- 0.00003536,0.00000947,-0.00000893,0.00000191,-0.00003764,0.00002471,-0 .00004491,0.00003093,-0.00001533,0.00001546,-0.00005676,0.00004351,-0. 00002850,-0.00005615,-0.00451682,-0.00198532,-0.00018057,0.00048831,-0 .00065847,0.00003378,0.00040856,0.00014370,0.00017170,-0.00001710,-0.0 0025520,-0.00005905,0.00006947,0.00022548,0.00116736,-0.00010391,-0.00 093500,-0.00000228,-0.00000208,-0.00006751,0.00017340,0.00008778,-0.00 008116,0.00072672,-0.00064564,-0.00034246,-0.00007969,-0.00000656,0.00 007857,0.00003601,0.00000015,0.00000469,0.00001071,0.00000329,0.000016 66,-0.00000445,0.00000705,-0.00000975,-0.00000730,0.00000482,-0.000003 05,0.00003807,-0.00003810,-0.00000781,-0.00008145,-0.00017027,-0.00012 440,-0.00000642,-0.00000386,0.00000282,-0.00002332,0.00001001,-0.00005 418,-0.00464577,-0.00514784,0.01713014,0.02080964,0.08387879,-0.000100 37,0.00001418,0.00028439,-0.00040670,0.00000034,0.00025478,0.00022996, -0.00001921,-0.00017925,-0.00051332,0.00060714,0.00220620,0.00040909,0 .00121052,0.00053399,-0.00129460,-0.00101701,0.00071594,-0.00041853,-0 .00037900,0.00042984,0.00057780,0.00128608,0.00040335,-0.00002833,0.00 001296,-0.00002264,0.00011754,0.00021841,0.00029524,-0.00074607,-0.000 64632,0.00013935,0.04068843,0.08135083,-0.29513023,0.00086077,0.005132 94,-0.01976499,0.00063498,0.00060947,-0.00004057,0.00001192,-0.0001034 6,-0.00001723,-0.00070348,0.00046514,0.00011721,0.00000292,-0.00014115 ,-0.00028851,0.00001757,-0.00009511,0.00029259,0.00003387,-0.00001773, 0.00002678,0.00009449,-0.00002014,0.00004668,-0.00005266,0.00001277,-0 .00004112,0.00001199,-0.00000833,0.00000206,-0.00003514,0.00002072,-0. 00003520,0.00002307,-0.00001341,0.00000767,-0.00005639,0.00002614,-0.0 0001091,0.00045008,-0.00356333,-0.00114230,-0.00054245,0.00019533,-0.0 0036527,-0.00008472,0.00031018,0.00000061,0.00018025,-0.00008155,-0.00 012143,-0.00001280,0.00007355,0.00019688,0.00071274,-0.00016737,-0.000 24474,0.00002016,-0.00011361,-0.00009329,-0.00004006,-0.00002691,-0.00 000599,0.00066822,-0.00090092,-0.00031594,-0.00003949,-0.00000035,-0.0 0011412,0.00001134,0.00002542,0.00000823,0.00001236,0.00000609,0.00001 323,-0.00000221,0.00000517,-0.00000679,-0.00000524,0.00000609,-0.00000 231,0.00003674,-0.00002481,-0.00000266,-0.00001270,-0.00006627,-0.0000 7477,-0.00000088,-0.00000966,-0.00000510,-0.00001202,0.00001722,-0.000 02992,0.00122755,0.00047330,-0.00450266,-0.04192560,-0.08477296,0.3164 6528,-0.00001469,0.00000438,-0.00000140,0.00001018,0.00004988,-0.00002 875,0.00005232,-0.00001064,-0.00004764,-0.00090794,-0.00141496,-0.0004 5389,0.00001306,-0.00000997,0.00002949,-0.00003468,0.00001688,-0.00002 397,0.00005972,0.00001052,0.00001811,0.00020515,-0.00054497,0.00016135 ,-0.00000584,-0.00000249,-0.00000375,0.00000552,0.00001927,-0.00002097 ,-0.00003417,-0.00005191,0.00002952,-0.00016944,0.00029688,-0.00016906 ,-0.00028653,-0.00055174,0.00051857,0.00086243,0.00076164,0.00071124,- 0.23515714,0.12489233,-0.04359044,-0.00021262,0.00051458,-0.00042121,0 .00004623,0.00006795,-0.00003500,-0.00003748,-0.00011281,0.00022952,0. 00000606,0.00000118,0.00000311,0.00000206,-0.00001388,-0.00001264,-0.0 0000834,-0.00000066,0.00000608,-0.00000132,-0.00000041,-0.00000308,0.0 0000145,0.00000202,-0.00000140,0.00000435,-0.00000892,-0.00000148,-0.0 0001450,-0.00002237,0.00000979,-0.00008655,0.00019212,0.00007092,0.000 01144,-0.00000148,-0.00002022,-0.00005833,0.00002837,0.00008235,-0.000 00749,0.00001364,-0.00002744,-0.00000466,0.00001369,-0.00004493,0.0000 0208,-0.00004776,0.00006107,0.00000325,0.00000081,-0.00000071,-0.00000 013,-0.00000565,0.00000319,0.00001759,-0.00004938,-0.00065109,0.000745 67,-0.00081120,0.00002454,0.00001846,0.00001092,0.00002055,0.00000235, 0.00000332,-0.00000004,-0.00000010,0.00000204,-0.00000062,0.00000264,0 .00000594,-0.00000081,0.00004131,0.00003072,-0.00001061,-0.00003331,-0 .00004542,0.00005316,-0.00000234,0.00000317,-0.00000488,-0.00000215,-0 .00000037,-0.00000420,0.00004842,0.00011454,0.00007796,0.00001410,-0.0 0000328,0.00000252,0.25135018,0.00003838,-0.00002010,0.00010752,-0.000 44029,-0.00008229,0.00043427,0.00000965,0.00001698,-0.00003205,-0.0011 3460,0.00221051,0.00034007,-0.00004669,0.00001161,0.00003344,-0.000062 27,0.00004292,-0.00001950,0.00002091,0.00001922,-0.00001916,-0.0004230 6,0.00008749,0.00022180,-0.00000398,-0.00000239,-0.00000251,-0.0000474 5,-0.00001224,-0.00000628,-0.00001571,-0.00004665,0.00001831,-0.000095 85,0.00020895,-0.00005089,0.00346825,-0.00077648,0.00089723,0.02174793 ,-0.01739639,0.00360156,0.12246046,-0.12706491,0.03016096,0.00003022,- 0.00011835,0.00173803,-0.00021038,0.00012337,0.00010358,-0.00004662,0. 00024220,-0.00051623,0.00000451,0.00000028,0.00000566,0.00003026,-0.00 003516,0.00002202,-0.00001299,0.00001003,-0.00001998,0.00001023,-0.000 00488,0.00000742,-0.00000738,0.00000661,-0.00000110,-0.00000673,-0.000 00430,0.00000868,-0.00001143,-0.00001608,-0.00002779,-0.00030353,0.000 01191,0.00005598,0.00006719,-0.00007274,-0.00003310,-0.00004487,-0.000 01312,0.00021343,-0.00006666,0.00004137,-0.00002477,-0.00008232,0.0000 6995,-0.00010920,0.00059194,-0.00012577,-0.00036393,-0.00000090,-0.000 00226,-0.00000047,0.00000362,-0.00000139,-0.00000298,-0.00021079,-0.00 030851,-0.00114792,-0.00053118,-0.00339865,-0.00401410,-0.00005229,-0. 00000583,-0.00002326,-0.00000033,0.00000124,0.00000326,0.00000016,0.00 000077,-0.00000019,0.00000257,0.00000606,-0.00000037,-0.00000038,0.000 04177,-0.00001347,-0.00017311,-0.00009475,0.00011548,-0.00001386,0.000 01175,-0.00000384,0.00000019,0.00001154,-0.00002176,-0.00002247,0.0002 7076,0.00011164,0.00003423,0.00000804,0.00003519,-0.13529153,0.1396812 6,-0.00006175,0.00007261,0.00001901,-0.00001477,-0.00019950,0.00014647 ,0.00006994,-0.00004521,-0.00002385,-0.00050861,0.00036656,-0.00058434 ,-0.00003228,0.00001358,-0.00002184,-0.00001169,0.00000976,0.00000208, -0.00000275,0.00000379,-0.00001988,-0.00020821,0.00024202,0.00034595,0 .00001737,-0.00000941,0.00001215,-0.00002068,-0.00001127,0.00000610,0. 00000542,0.00001265,-0.00000006,0.00010223,0.00013532,-0.00001264,0.00 045664,0.00046099,0.00082830,0.01752574,-0.01231546,0.00209557,-0.0448 2259,0.03162166,-0.05859419,0.00187225,-0.00081141,0.00183682,-0.00012 684,-0.00001918,0.00026631,-0.00004769,0.00032611,-0.00051861,-0.00001 941,0.00000922,-0.00000916,-0.00002475,-0.00003314,0.00004220,0.000014 34,0.00000358,-0.00000619,0.00000325,-0.00000116,0.00001375,0.00000667 ,-0.00000506,0.00001500,-0.00002592,0.00001377,0.00001937,0.00003663,0 .00000333,-0.00004989,-0.00020307,0.00000480,-0.00008680,-0.00006813,- 0.00006183,0.00004796,-0.00011877,0.00007817,-0.00009562,0.00007274,-0 .00004655,0.00001254,-0.00003011,-0.00000838,0.00019397,0.00015258,0.0 0010729,-0.00019810,-0.00000219,-0.00000143,0.00000181,-0.00000052,-0. 00000097,-0.00000109,-0.00047358,-0.00073278,-0.00042759,-0.00027518,- 0.00354846,-0.00232793,-0.00006043,-0.00003305,-0.00002779,-0.00000465 ,-0.00000114,-0.00000106,0.00000164,-0.00000196,0.00000367,0.00000234, -0.00000181,0.00000103,-0.00006896,0.00000732,-0.00003330,0.00009125,0 .00008640,0.00006636,0.00000441,0.00000128,0.00000439,-0.00000483,-0.0 0002034,-0.00000622,0.00000669,0.00011453,0.00003297,0.00002015,-0.000 03285,-0.00000582,0.04784746,-0.02834874,0.06130590,0.00017080,0.00001 921,-0.00028789,0.00008365,-0.00003870,-0.00002916,-0.00008030,0.00001 223,0.00006774,0.00023540,-0.00136535,-0.00039128,-0.00003063,-0.00000 225,-0.00001893,0.00003516,-0.00003038,0.00002161,-0.00004167,-0.00001 424,-0.00001501,-0.00014887,0.00040662,-0.00042531,0.00000568,0.000002 89,0.00000266,0.00001967,-0.00000564,0.00001812,0.00005139,0.00005485, -0.00003597,0.00019180,0.00024845,0.00010054,-0.00030856,0.00133183,0. 00042086,0.00222101,0.00296175,-0.00034905,-0.22965031,-0.12603794,0.0 3325756,0.00035865,-0.00017731,0.00049106,0.00007496,-0.00000503,-0.00 013174,0.00003734,-0.00010711,0.00002096,-0.00000612,-0.00000105,-0.00 000510,-0.00002394,0.00000835,-0.00002679,0.00000810,0.00000079,0.0000 0144,-0.00000014,0.00000205,-0.00000478,0.00000175,-0.00000383,0.00000 570,-0.00000099,0.00001106,-0.00000964,0.00001479,0.00000991,0.0000262 0,-0.00000802,0.00004624,-0.00002177,0.00000256,-0.00004023,-0.0000164 8,0.00010821,-0.00001154,-0.00012401,-0.00000648,-0.00000203,0.0000230 6,0.00002692,-0.00002047,0.00002089,-0.00013937,0.00005563,0.00003939, -0.00000252,0.00000025,-0.00000011,-0.00000070,0.00001079,0.00000201,- 0.00000081,0.00003416,0.00041236,0.00054434,-0.00025875,-0.00039406,-0 .00000254,0.00001673,-0.00000997,-0.00000091,-0.00000381,-0.00000153,- 0.00000077,-0.00000216,-0.00000033,-0.00000170,-0.00000617,0.00000219, -0.00001395,-0.00003095,0.00001865,0.00008526,0.00005666,-0.00003200,0 .00000268,-0.00000508,0.00000545,0.00000140,-0.00000569,0.00000500,0.0 0000213,-0.00003435,-0.00002081,0.00000780,-0.00002999,-0.00003441,-0. 01861719,-0.01613715,0.00501505,0.24439440,0.00005664,0.00000444,-0.00 023120,0.00018770,-0.00001343,-0.00003367,-0.00009313,0.00002204,0.000 07567,0.00012003,0.00134927,0.00018739,-0.00030589,-0.00068983,-0.0003 4431,0.00018571,-0.00008590,0.00009553,-0.00029805,-0.00001455,-0.0001 0850,0.00008675,0.00060017,-0.00047209,0.00001718,-0.00000765,0.000013 13,-0.00012481,-0.00014523,0.00013958,0.00019758,0.00020505,-0.0002539 4,-0.00132123,0.00003171,0.00073306,0.00265710,-0.00418917,-0.00349459 ,-0.02101254,-0.01521643,0.00353949,-0.12530282,-0.13344782,0.02364781 ,-0.00039675,-0.00004536,0.00136053,0.00021719,0.00004258,-0.00014006, -0.00016993,-0.00021098,0.00026941,-0.00002115,0.00001116,-0.00001858, -0.00006951,0.00001626,-0.00010439,0.00002330,-0.00000598,0.00003404,- 0.00001522,0.00000474,-0.00001492,0.00002882,-0.00001646,0.00002382,-0 .00000783,0.00000927,-0.00000897,0.00003897,-0.00001520,0.00002689,0.0 0017581,0.00009228,-0.00073347,0.00016250,-0.00001847,0.00001697,0.000 10582,-0.00004408,-0.00002226,-0.00005900,0.00002413,0.00005206,0.0000 6007,0.00000466,-0.00006734,-0.00028649,0.00015664,0.00005849,-0.00002 025,0.00000401,0.00001118,-0.00000227,0.00001336,-0.00000143,-0.000086 88,-0.00022871,0.00008286,0.00017520,0.00034187,0.00067090,0.00000088, -0.00000509,0.00000342,-0.00000287,-0.00000084,-0.00000714,0.00000046, -0.00000163,0.00000299,0.00000397,-0.00000458,0.00000169,-0.00000651,- 0.00000101,-0.00000836,-0.00003787,-0.00003906,0.00000552,-0.00000605, -0.00000468,0.00000016,-0.00000261,-0.00001993,0.00001917,0.00000528,0 .00000344,0.00002607,-0.00002667,0.00002154,-0.00001253,0.01462237,0.0 1163228,-0.00343707,0.13737870,0.14528734,0.00008262,-0.00002742,-0.00 003629,-0.00021053,-0.00000124,0.00014487,0.00006485,-0.00000865,-0.00 004052,0.00013430,-0.00008401,0.00003748,-0.00015451,-0.00049670,-0.00 022542,0.00013823,-0.00005548,0.00007838,-0.00021692,0.00000156,-0.000 04097,0.00013432,0.00048875,-0.00032945,0.00002508,-0.00001335,0.00002 111,-0.00007467,-0.00010327,0.00009528,0.00010832,0.00013125,-0.000173 66,-0.00098817,-0.00018959,0.00055370,0.00098422,-0.00313574,-0.003036 40,-0.01761894,-0.01178099,0.00078694,0.03470378,0.02469797,-0.0531317 6,-0.00121726,-0.00094721,0.00096437,0.00016177,-0.00000880,0.00006327 ,-0.00016839,-0.00009015,0.00016754,-0.00003063,0.00001771,-0.00002719 ,-0.00010029,0.00002697,-0.00009569,0.00003619,-0.00001287,0.00004123, -0.00001771,0.00000502,-0.00001548,0.00003271,-0.00001964,0.00003003,- 0.00001397,0.00001387,-0.00001400,0.00004941,-0.00001632,0.00003382,0. 00028817,0.00044715,-0.00037155,-0.00013109,0.00024292,0.00019156,-0.0 0010818,-0.00001758,0.00016907,-0.00003667,0.00000415,-0.00001188,0.00 002179,-0.00004007,-0.00000211,0.00044869,-0.00015231,0.00007454,-0.00 001116,-0.00000225,0.00000670,0.00000798,-0.00001861,-0.00000713,-0.00 000572,-0.00004886,0.00028480,0.00030897,0.00077585,0.00058722,0.00002 460,-0.00000493,0.00000844,-0.00000184,0.00000004,-0.00001338,0.000001 59,-0.00000229,0.00000456,0.00000468,-0.00000509,0.00000239,-0.0000196 9,-0.00000357,0.00000473,-0.00004190,-0.00002665,-0.00006231,0.0000026 8,0.00000842,0.00000061,-0.00000104,0.00000792,-0.00000040,0.00002175, -0.00001425,-0.00000191,-0.00004368,0.00005741,0.00003841,-0.00547261, -0.00420050,-0.00030828,-0.03692048,-0.02206499,0.05589636,-0.00014607 ,0.00000555,-0.00015991,-0.00057153,0.00009083,0.00036415,0.00007565,0 .00002132,-0.00006515,-0.00026954,-0.00046697,0.00037664,-0.00001265,0 .00004230,-0.00000700,0.00000763,-0.00000873,0.00001768,0.00000425,0.0 0000962,0.00002541,0.00019592,0.00010581,-0.00036454,0.00000144,-0.000 00294,0.00000293,-0.00000722,-0.00000412,-0.00001506,-0.00001781,-0.00 001058,-0.00000880,0.00000812,-0.00007920,0.00009546,0.00008333,0.0001 2384,-0.00095431,-0.00115689,0.00006224,0.00149493,-0.04797408,-0.0012 1079,0.00489088,0.00061905,0.00043887,0.00008945,0.00029875,-0.0000775 7,-0.00005095,-0.00020836,-0.00032340,0.00041479,-0.00000349,0.0000043 9,-0.00000722,-0.00006422,-0.00000016,-0.00006895,0.00001326,-0.000008 34,0.00002619,-0.00001351,0.00000862,-0.00001327,0.00001354,-0.0000066 0,0.00000280,0.00000460,-0.00000256,-0.00001250,0.00000158,-0.00000984 ,0.00003398,0.00003157,-0.00067503,-0.00025758,-0.00030455,0.00011925, 0.00019763,-0.00013651,-0.00005362,0.00027195,-0.00001291,-0.00000841, -0.00004541,-0.00007785,0.00000506,-0.00012743,0.00072411,-0.00045825, -0.00019320,0.00000191,-0.00000209,0.00000034,0.00000768,-0.00001806,- 0.00000246,0.00018582,0.00032786,0.00017779,0.00006092,-0.00018735,0.0 0037758,0.00001966,0.00005779,0.00001315,0.00000168,0.00000100,-0.0000 0394,0.00000014,0.00000020,0.00000008,0.00000231,0.00000090,0.00000174 ,0.00002480,0.00000771,0.00001709,-0.00009602,-0.00003981,-0.00007932, -0.00000520,0.00001255,-0.00000232,0.00000443,0.00004596,-0.00001459,0 .00000847,0.00000473,-0.00001151,-0.00000136,0.00004318,0.00003182,0.0 0217096,0.00697608,-0.02608644,0.00040067,-0.00683170,0.02581938,0.046 10753,0.00046618,-0.00012265,-0.00036992,0.00000777,0.00007769,0.00007 840,0.00030024,-0.00010651,-0.00017505,-0.00005430,0.00001006,0.000374 46,0.00003060,0.00009107,0.00009573,-0.00001051,-0.00000137,0.00001689 ,0.00004728,-0.00000201,0.00005685,-0.00068600,0.00028377,-0.00030704, -0.00002171,0.00001218,-0.00001797,0.00001412,0.00001791,-0.00003431,- 0.00006796,-0.00001902,0.00000957,0.00029110,0.00001777,0.00001075,0.0 0007485,0.00119562,-0.00009833,0.00051022,0.00677557,-0.02802477,-0.00 101989,-0.07112850,0.07986788,-0.00039403,-0.00450487,-0.00128949,-0.0 0030676,0.00034841,-0.00063096,0.00043758,0.00026894,-0.00034122,0.000 02609,-0.00001650,0.00002832,0.00017231,-0.00001169,0.00009799,-0.0000 5548,0.00001757,-0.00007427,0.00003253,-0.00002185,0.00002159,-0.00004 584,0.00002345,-0.00002075,0.00000115,-0.00000031,0.00001645,-0.000029 98,0.00002354,-0.00005781,-0.00075505,-0.00087921,-0.00015253,-0.00037 782,-0.00023761,0.00034190,-0.00039530,0.00017716,-0.00006285,0.000171 09,-0.00009012,0.00000900,-0.00006063,0.00001161,0.00026348,0.00010598 ,-0.00069556,-0.00001967,0.00000667,-0.00000226,-0.00000058,0.00000494 ,-0.00003192,-0.00000570,0.00022312,0.00000597,-0.00034243,0.00027213, 0.00129128,0.00052620,-0.00001629,0.00016438,0.00003880,0.00000223,0.0 0000016,0.00002445,-0.00000178,0.00000360,-0.00000449,-0.00000877,0.00 000525,-0.00000622,-0.00000120,-0.00002128,-0.00001370,0.00007836,0.00 006449,-0.00000329,0.00001909,0.00001392,-0.00000627,-0.00000828,-0.00 000543,-0.00001278,-0.00000575,-0.00001902,-0.00004159,0.00002662,0.00 011105,0.00008598,-0.00267740,-0.00516564,0.01603341,0.00170805,-0.005 40619,0.01666640,0.00197044,0.07747708,-0.00003098,-0.00018883,-0.0001 7078,-0.00012839,-0.00009747,0.00008322,0.00016923,-0.00004367,-0.0001 0910,-0.00040647,-0.00039016,0.00036440,0.00001191,0.00003621,0.000034 91,0.00000903,-0.00003057,0.00005503,-0.00001844,-0.00001804,0.0000595 5,0.00018671,-0.00055071,0.00055153,-0.00004444,0.00002468,-0.00003653 ,0.00000833,0.00000164,-0.00001123,-0.00003873,0.00002871,-0.00002919, 0.00007626,-0.00006537,-0.00001018,0.00051777,0.00095563,-0.00055443,0 .00014788,0.00513459,-0.01808139,0.00431770,0.07797353,-0.29805625,-0. 00022712,-0.00335411,-0.00137088,-0.00032242,0.00032939,-0.00059626,0. 00055321,0.00009755,-0.00039098,0.00005325,-0.00003081,0.00004741,0.00 020659,-0.00004034,0.00013615,-0.00007265,0.00002974,-0.00008862,0.000 03795,-0.00001905,0.00002447,-0.00006268,0.00003451,-0.00004309,0.0000 2376,-0.00001542,0.00001374,-0.00007339,0.00002848,-0.00004075,0.00008 589,0.00049499,0.00009159,-0.00006711,0.00039632,0.00029518,-0.0002323 1,0.00006580,0.00020710,0.00005762,-0.00005972,-0.00014074,-0.00004439 ,-0.00007708,0.00017241,0.00052346,0.00015313,0.00018794,0.00000492,-0 .00000336,-0.00000079,0.00000977,-0.00004483,-0.00000758,0.00035071,0. 00025608,-0.00012697,0.00022479,0.00012517,0.00048831,-0.00000983,0.00 013775,0.00003290,0.00000437,0.00000040,0.00002928,-0.00000369,0.00000 384,-0.00000872,-0.00001013,0.00000749,-0.00000559,0.00003920,-0.00001 715,-0.00000040,-0.00006514,-0.00005117,-0.00010109,0.00000517,0.00000 589,-0.00000139,-0.00001089,-0.00000988,-0.00000596,-0.00001302,-0.000 02562,-0.00004761,0.00002824,0.00011176,0.00008504,0.00109237,0.000768 58,-0.00395945,-0.00067188,0.00048200,-0.00234165,-0.00619199,-0.08255 053,0.32337743\\0.00000002,0.00000115,0.00000090,0.,0.00000055,0.00000 044,-0.00000104,-0.00000108,-0.00000062,-0.00000026,-0.00000032,-0.000 00016,0.00000076,-0.00000030,-0.00000035,0.00000074,-0.00000043,-0.000 00071,0.00000106,-0.00000082,-0.00000088,-0.00000010,0.00000040,0.0000 0028,0.00000021,-0.00000048,-0.00000066,0.00000101,-0.00000083,-0.0000 0094,0.00000069,-0.00000056,-0.00000053,0.00000058,0.00000020,0.000000 02,-0.00000017,0.00000002,0.00000004,-0.00000040,0.00000042,0.00000040 ,-0.00000094,0.00000038,0.00000054,0.00000004,0.00000050,0.00000065,0. 00000017,0.00000102,0.00000076,0.00000022,0.00000058,0.00000019,0.0000 0034,-0.00000040,-0.00000035,0.00000013,0.00000033,0.00000031,0.000000 59,0.00000043,0.00000041,0.00000066,0.00000024,-0.00000002,0.00000019, -0.00000010,-0.00000016,-0.00000007,-0.00000034,-0.00000006,-0.0000000 3,-0.00000010,-0.00000010,-0.00000030,-0.00000013,-0.00000004,-0.00000 063,-0.00000053,-0.00000028,-0.00000081,-0.00000071,-0.00000030,-0.000 00070,-0.00000043,-0.00000015,-0.00000042,0.,0.00000012,-0.00000020,0. 00000011,0.00000012,0.00000112,-0.00000107,-0.00000117,0.00000065,-0.0 0000032,-0.00000053,-0.00000020,-0.00000021,-0.00000009,-0.00000020,0. 00000068,0.00000062,0.00000041,0.00000122,0.00000094,0.00000075,0.0000 0081,0.00000044,0.00000083,0.00000041,0.00000007,-0.00000032,-0.000000 62,-0.00000045,-0.00000039,-0.00000022,-0.00000011,-0.00000069,-0.0000 0074,-0.00000044,-0.00000084,-0.00000055,-0.00000025,-0.00000034,0.000 00019,0.00000024,0.00000060,0.00000037,0.00000012,0.00000063,0.0000002 5,0.00000003,-0.00000110,0.00000011,0.00000036,-0.00000111,0.00000065, 0.00000082,-0.00000113,0.00000027,0.00000052\\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 3 hours 49 minutes 6.6 seconds. Elapsed time: 0 days 0 hours 57 minutes 20.0 seconds. File lengths (MBytes): RWF= 1626 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 14 20:00:59 2024.