Gaussian 09 GINC-KIMIK2072 CBGUSER 000173434 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 448.3202999999997 0 1 AuxInfo=1/0/N:33,31,32,19,29,30,16,14,15,25,21,28,27,12,13,20,22,26,11,24,18,23,17,10,9,7,8,5,6,3,4,2,1/E:(2,3)(5,6)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,27.1,28.1,30.1,31.1/rA:47SOO1O1O1OOO1N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s9;s1;s11;s12;s11;s12;s13;s2;s5s13;s14s16;s17;s15;s9s18s21;s6s17;s8s20;s20;s7s23;s24;s25s26;s27;s27;s29;s30;s31s32;s14;s15;s16;s19;s21;s25;s28;s29;s30;s31;s32;s6;s33;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19981.inp" -scrdir="/scratch/" chk=000173434.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000173434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 5 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 24 25 25 26 27 27 28 29 29 30 30 31 31 32 32 33 2 3 4 11 17 18 23 45 26 47 24 10 22 12 14 13 15 16 18 19 34 21 35 19 36 20 23 22 37 24 25 22 38 26 27 28 39 28 29 30 40 31 41 32 42 33 43 33 44 46 1.6345 1.4528 1.4538 1.7574 1.3737 1.2882 1.3635 0.9709 1.3621 0.9709 1.2389 1.0855 1.3867 1.4045 1.3952 1.4151 1.4044 1.4044 1.4044 1.3918 1.0856 1.3953 1.0817 1.3951 1.0877 1.3901 1.3903 1.3952 1.0861 1.4565 1.3949 1.3916 1.0871 1.3949 1.4929 1.3949 1.0871 1.3949 1.3759 1.3758 1.0866 1.3949 1.0844 1.3949 1.0854 1.395 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 23 26 1 1 12 11 11 13 12 12 16 11 11 19 12 12 21 13 13 19 2 2 20 5 5 13 14 14 16 17 17 24 15 15 22 9 9 18 6 6 17 8 8 20 20 20 28 7 7 23 24 24 29 25 25 26 27 27 31 27 27 32 29 29 33 30 30 33 31 31 32 1 1 1 1 1 1 2 6 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 3 4 11 4 11 11 17 45 47 12 14 14 13 15 15 16 18 18 19 34 34 21 35 35 19 36 36 20 23 23 13 22 22 16 37 37 24 25 25 22 38 38 18 21 21 17 26 26 20 27 27 28 39 39 23 28 28 29 30 30 26 40 40 31 41 41 32 42 42 33 43 43 33 44 44 32 46 46 109.1256 107.9484 104.2511 121.3685 105.9176 106.9223 123.3142 109.6731 109.6433 122.8179 116.5049 120.677 119.275 121.4373 119.2876 119.2801 119.2733 121.4466 120.0438 122.4813 117.4741 120.6665 123.9177 115.3576 120.6838 122.3879 116.9283 119.9426 119.377 120.6804 121.3497 117.971 120.6793 120.0402 120.0087 119.951 121.2501 119.6622 119.0877 120.0466 119.4165 120.5341 122.3125 117.6408 120.0467 120.4371 119.9014 119.6615 120.1768 117.4804 122.3429 119.9955 120.6907 119.3138 120.608 119.4031 119.9889 118.6033 118.5948 122.8019 120.0115 119.6377 120.3508 118.5965 123.5402 117.8633 118.6026 122.7254 118.6721 120.0033 120.0309 119.9659 120.0001 120.0191 119.9808 119.9957 120.0043 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 10 10 9 9 22 22 5 5 -1 -2 180.0076 estimate D2E/DX2|estimate D2E/DX2 180.0099 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 4 11 2 2 3 3 4 4 1 1 45 45 47 47 1 1 14 14 1 1 12 12 11 11 15 15 11 11 13 13 12 12 18 18 12 12 16 16 11 11 34 34 12 12 35 35 13 13 36 36 2 2 23 23 2 2 20 20 5 5 13 13 17 17 25 25 17 17 24 24 15 15 38 38 6 6 17 17 8 8 20 20 20 20 39 39 7 7 23 23 24 24 30 30 24 24 29 29 27 27 41 41 27 27 42 42 29 29 43 43 30 30 44 44 1 1 1 1 1 1 1 1 1 2 2 6 6 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 2 2 2 11 11 11 11 11 11 17 17 23 23 26 26 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 17 17 17 12 14 12 14 12 14 20 23 17 26 23 28 13 15 13 15 19 34 19 34 16 18 16 18 21 35 21 35 19 36 19 36 5 22 5 22 16 37 16 37 22 38 22 38 14 37 14 37 24 25 24 25 6 26 6 26 9 21 9 21 8 27 8 27 28 39 28 39 9 18 9 18 7 28 7 28 29 30 29 30 26 40 26 40 25 40 25 40 31 41 31 41 32 42 32 42 33 43 33 43 33 44 33 44 32 46 32 46 31 46 31 46 67.1981 -66.5482 -179.9985 -69.8241 109.9987 45.2605 -134.9167 175.9955 -4.1817 89.9996 -89.993 -156.383 23.6288 22.6633 -157.3531 179.8249 -0.1699 0.0093 -179.9855 -179.8306 -0.1491 -0.0037 179.6777 -0.0091 -179.9979 179.9858 -0.0029 179.999 2.9065 0.0042 -177.0883 0.0035 -179.9727 179.992 0.0158 179.9718 0.0002 -0.0167 -179.9883 -0.0021 179.9143 -179.6992 0.2171 -0.0027 -179.3965 177.3275 -2.0663 0.0021 -179.9142 179.9796 0.0632 -0.0337 179.9947 179.9588 -0.0129 0.0207 -179.9911 -179.9718 0.0164 0.0166 -179.9712 179.9892 0.0014 -89.9529 90.0283 90.0189 -89.9999 -0.0034 179.9806 -179.9756 0.0083 -179.9885 -0.0001 -0.6016 179.3868 -0.0319 179.9847 179.9798 -0.0036 -179.9841 0.0024 0.0342 -179.9793 0.016 -179.9989 -179.9682 0.0169 -179.9961 0.0189 -0.0125 -179.9975 179.9836 -0.0645 -0.0023 179.9496 -179.9696 0.0578 0.0163 -179.9564 -0.0128 179.9807 -179.9675 0.0261 -0.0151 -179.9902 179.9587 -0.0164 0.0137 179.9977 -179.9798 0.0041 0.0005 -179.9835 179.9756 -0.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 255 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 138284 LenC2= 21275 LenP2D= 63985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.54D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00475 0.00656 0.01128 0.01423 0.01559 0.01678 0.01842 0.01908 0.01997 0.02011 0.02020 0.02071 0.02094 0.02095 0.02100 0.02139 0.02152 0.02156 0.02156 0.02157 0.02158 0.02160 0.02164 0.02168 0.02168 0.02171 0.02173 0.02181 0.02200 0.02213 0.02239 0.02262 0.02297 0.02306 0.02382 0.02835 0.02993 0.03357 0.03528 0.03821 0.04982 0.06014 0.09437 0.10699 0.13059 0.14889 0.15553 0.15860 0.15959 0.15968 0.15997 0.16000 0.16001 0.16003 0.16008 0.16021 0.16042 0.16063 0.16386 0.17465 0.19456 0.20196 0.21979 0.21995 0.22103 0.22407 0.22573 0.22998 0.23576 0.23957 0.24100 0.24514 0.24664 0.24713 0.24926 0.24987 0.25033 0.25144 0.25197 0.25561 0.26114 0.27160 0.27730 0.29095 0.31678 0.32759 0.35067 0.35083 0.35163 0.35174 0.35238 0.35258 0.35266 0.35270 0.35278 0.35330 0.35368 0.35956 0.36368 0.38588 0.39443 0.40234 0.41935 0.42297 0.42530 0.42740 0.43182 0.43975 0.44370 0.44916 0.45153 0.45610 0.46075 0.46219 0.46317 0.46494 0.46598 0.46773 0.46902 0.47217 0.47928 0.48851 0.49654 0.49933 0.50900 0.51734 0.52812 0.53295 0.54231 0.65037 0.72357 0.85990 0.94142 1.64957 RFO step: Lambda=-9.55225739D-08. 1 2 0.00180341 0.00000079 0.00000025 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.90378 3.07313 3.07274 3.57409 2.58625 2.40687 2.62472 1.88162 2.66395 1.86460 2.40272 2.22143 2.53127 2.69021 2.64314 2.72587 2.74484 2.68255 2.81263 2.67911 2.06904 2.60185 2.06421 2.65422 2.06839 2.72383 2.70288 2.82117 2.06708 2.85613 2.66963 2.73086 2.06765 2.68121 2.83062 2.67065 2.06678 2.65612 2.68234 2.68439 2.07181 2.66597 2.06843 2.66234 2.06857 2.67378 2.07006 2.67694 2.07043 2.07127 1.90603 1.92851 1.65554 2.07033 1.96730 1.89160 2.02903 1.89243 1.96584 2.10980 1.99490 2.17847 2.00960 2.16810 2.10535 2.11004 2.12053 2.05259 2.06552 2.09427 2.12338 2.10226 2.09778 2.08268 2.11358 2.05137 2.11823 2.13341 2.07232 2.07745 2.15320 2.14404 1.98594 2.08871 2.08898 2.10549 2.16823 2.07807 2.03532 2.10392 2.10490 2.07434 2.01520 2.11993 2.14800 2.09787 2.08920 2.09612 2.06181 2.09473 2.12542 2.12548 2.05794 2.09969 1.97743 2.19573 2.10995 2.13807 2.05877 2.08431 2.07905 2.09854 2.10559 2.09779 2.09451 2.09085 2.10031 2.06542 2.11746 2.09631 2.09195 2.09491 2.09420 2.09400 2.09497 2.09326 2.09428 2.09564 2.98079 3.14185 0.97375 -1.33362 3.00018 -1.16171 1.98654 0.81353 -2.32140 3.14078 0.00585 1.57821 -1.56716 3.07293 -0.06828 3.05480 -0.07331 -3.10015 0.05894 0.03405 -3.09004 3.10500 -0.03037 -0.02963 3.11819 -0.01624 3.13256 3.10854 -0.02585 -3.13933 0.03535 0.02067 -3.08783 -0.00439 -3.14149 3.13027 -0.00683 -3.13364 0.00823 0.01493 -3.12639 0.00615 -3.13192 3.14141 0.00333 0.00210 -3.13152 3.11089 -0.02273 0.00991 -3.13523 -3.13635 0.00169 -0.05288 -3.13213 3.09250 0.01325 0.00968 -3.13229 -3.13556 0.00565 0.00360 -3.12668 -3.13826 0.01464 -2.50642 0.68831 0.57422 -2.51423 -0.02270 3.10595 -3.10664 0.02201 3.13318 -0.02037 -0.01624 3.11339 -0.00366 3.12519 3.13831 -0.01602 -2.63647 0.43613 0.45099 -2.75959 0.01263 -3.13376 -3.11572 0.02108 3.13420 -0.00258 0.00703 -3.12975 3.07054 -0.06240 -0.00109 -3.13403 -3.08970 0.05497 -0.01491 3.12977 0.01411 -3.13171 -3.13611 0.00125 0.01783 -3.12830 -3.12694 0.01011 -0.01123 3.13334 3.13460 -0.00402 -0.00473 3.13388 3.14140 -0.00317 0.00001 0.00012 0.00008 -0.00003 0.00000 0.00004 0.00005 -0.00002 -0.00011 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00005 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00016 0.00014 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00007 -0.00014 0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00006 -0.00005 0.00012 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00002 -0.00012 0.00010 0.00002 0.00011 -0.00007 -0.00005 -0.00004 0.00001 0.00003 0.00010 -0.00002 -0.00008 -0.00003 0.00003 0.00000 0.00008 -0.00001 -0.00007 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00011 0.00009 0.00097 0.00091 0.00079 0.00051 0.00034 0.00041 0.00024 0.00044 0.00027 -0.00007 -0.00029 0.00015 0.00022 -0.00027 -0.00030 -0.00028 -0.00031 -0.00009 -0.00012 0.00016 0.00011 -0.00002 -0.00007 0.00013 0.00016 0.00016 0.00019 -0.00011 -0.00025 -0.00014 -0.00029 -0.00007 -0.00002 -0.00010 -0.00005 -0.00023 -0.00007 -0.00020 -0.00004 0.00009 0.00010 0.00014 0.00015 -0.00004 -0.00009 0.00010 0.00005 -0.00005 -0.00005 -0.00010 -0.00011 0.00001 -0.00024 0.00022 -0.00002 0.00026 0.00019 0.00005 -0.00002 0.00000 0.00005 -0.00016 -0.00011 0.00004 0.00017 0.00028 0.00040 0.00007 0.00022 -0.00016 -0.00001 0.00022 0.00017 0.00027 0.00022 -0.00008 -0.00004 -0.00001 0.00002 -0.00017 -0.00003 -0.00029 -0.00015 -0.00007 0.00001 -0.00022 -0.00014 0.00006 -0.00002 0.00002 -0.00006 0.00018 0.00001 0.00004 -0.00013 -0.00012 -0.00013 0.00001 0.00000 -0.00003 -0.00001 0.00013 0.00016 -0.00006 -0.00005 -0.00005 -0.00004 -0.00002 0.00003 -0.00004 0.00000 0.00007 0.00002 0.00006 0.00001 -0.00014 0.00027 0.00020 -0.00015 0.00000 0.00003 0.00007 -0.00005 -0.00020 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00007 0.00005 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00007 -0.00008 -0.00001 -0.00001 0.00007 -0.00001 0.00008 0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00013 0.00021 -0.00005 -0.00001 -0.00017 0.00015 -0.00002 0.00004 -0.00004 -0.00014 0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00003 -0.00010 0.00006 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00007 0.00008 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00012 0.00008 0.00004 0.00012 -0.00007 -0.00005 -0.00003 0.00003 0.00000 0.00011 -0.00002 -0.00009 0.00005 0.00000 -0.00004 0.00008 -0.00008 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00007 0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00018 0.00005 0.00119 0.00115 0.00095 0.00102 0.00085 0.00080 0.00064 0.00078 0.00061 -0.00038 -0.00046 -0.00011 -0.00002 -0.00016 -0.00014 -0.00039 -0.00054 -0.00021 -0.00035 0.00021 0.00009 0.00003 -0.00008 0.00021 0.00023 0.00035 0.00037 -0.00016 -0.00030 -0.00031 -0.00046 -0.00005 -0.00002 -0.00007 -0.00003 -0.00034 -0.00009 -0.00033 -0.00008 0.00014 0.00014 0.00026 0.00026 -0.00002 -0.00012 0.00012 0.00003 -0.00013 -0.00013 -0.00017 -0.00017 0.00025 -0.00007 0.00034 0.00002 0.00014 0.00005 0.00005 -0.00004 -0.00004 0.00001 -0.00030 -0.00025 -0.00032 -0.00025 -0.00001 0.00005 0.00005 0.00018 -0.00024 -0.00011 0.00037 0.00031 0.00046 0.00041 -0.00009 -0.00011 0.00000 -0.00002 0.00001 0.00021 -0.00005 0.00015 -0.00011 -0.00007 -0.00024 -0.00020 0.00007 0.00004 0.00009 0.00005 0.00027 0.00017 0.00006 -0.00004 -0.00024 -0.00022 -0.00003 -0.00001 -0.00003 -0.00003 0.00007 0.00006 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00006 0.00004 0.00005 0.00003 3.90364 3.07339 3.07294 3.57394 2.58625 2.40690 2.62479 1.88157 2.66376 1.86459 2.40275 2.22144 2.53126 2.69021 2.64315 2.72588 2.74483 2.68258 2.81256 2.67911 2.06904 2.60186 2.06421 2.65421 2.06839 2.72386 2.70281 2.82122 2.06708 2.85611 2.66967 2.73085 2.06765 2.68114 2.83055 2.67064 2.06678 2.65619 2.68233 2.68447 2.07183 2.66597 2.06845 2.66229 2.06858 2.67377 2.07006 2.67697 2.07043 2.07126 1.90590 1.92873 1.65549 2.07031 1.96714 1.89175 2.02900 1.89247 1.96581 2.10965 1.99504 2.17847 2.00961 2.16809 2.10535 2.11002 2.12054 2.05260 2.06552 2.09428 2.12337 2.10227 2.09779 2.08266 2.11358 2.05132 2.11827 2.13344 2.07222 2.07752 2.15324 2.14400 1.98595 2.08871 2.08896 2.10551 2.16824 2.07800 2.03539 2.10391 2.10490 2.07435 2.01516 2.11997 2.14799 2.09775 2.08928 2.09616 2.06193 2.09466 2.12537 2.12545 2.05798 2.09968 1.97753 2.19571 2.10986 2.13812 2.05877 2.08427 2.07913 2.09846 2.10559 2.09780 2.09450 2.09085 2.10033 2.06535 2.11750 2.09633 2.09192 2.09493 2.09420 2.09399 2.09498 2.09324 2.09428 2.09566 2.98062 3.14191 0.97494 -1.33247 3.00114 -1.16069 1.98739 0.81434 -2.32076 3.14155 0.00646 1.57784 -1.56762 3.07282 -0.06830 3.05464 -0.07345 -3.10054 0.05841 0.03384 -3.09040 3.10520 -0.03028 -0.02960 3.11810 -0.01603 3.13279 3.10889 -0.02548 -3.13949 0.03505 0.02036 -3.08829 -0.00445 -3.14150 3.13020 -0.00686 -3.13398 0.00814 0.01460 -3.12646 0.00630 -3.13178 -3.14152 0.00359 0.00208 -3.13164 3.11101 -0.02270 0.00978 -3.13536 -3.13652 0.00152 -0.05263 -3.13220 3.09284 0.01327 0.00982 -3.13224 -3.13551 0.00561 0.00356 -3.12668 -3.13856 0.01439 -2.50674 0.68806 0.57420 -2.51418 -0.02265 3.10613 -3.10688 0.02190 3.13355 -0.02006 -0.01578 3.11379 -0.00375 3.12508 3.13831 -0.01604 -2.63647 0.43634 0.45094 -2.75944 0.01252 -3.13383 -3.11595 0.02088 3.13427 -0.00255 0.00712 -3.12969 3.07081 -0.06223 -0.00103 -3.13407 -3.08994 0.05476 -0.01494 3.12975 0.01408 -3.13175 -3.13604 0.00131 0.01781 -3.12832 -3.12699 0.01007 -0.01126 3.13333 3.13457 -0.00402 -0.00467 3.13392 3.14146 -0.00314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000016 0.007655 0.001804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175769e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 5 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 24 25 25 26 27 27 28 29 29 30 30 31 31 32 32 33 2 3 4 11 17 18 23 45 26 47 24 10 22 12 14 13 15 16 18 19 34 21 35 19 36 20 23 22 37 24 25 22 38 26 27 28 39 28 29 30 40 31 41 32 42 33 43 33 44 46 2.0658 1.6262 1.626 1.8913 1.3686 1.2737 1.3889 0.9957 1.4097 0.9867 1.2715 1.1755 1.3395 1.4236 1.3987 1.4425 1.4525 1.4195 1.4884 1.4177 1.0949 1.3768 1.0923 1.4046 1.0945 1.4414 1.4303 1.4929 1.0938 1.5114 1.4127 1.4451 1.0942 1.4188 1.4979 1.4132 1.0937 1.4056 1.4194 1.4205 1.0964 1.4108 1.0946 1.4089 1.0946 1.4149 1.0954 1.4166 1.0956 1.0961 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 23 26 1 1 12 11 11 13 12 12 16 11 11 19 12 12 21 13 13 19 2 2 20 5 5 13 14 14 16 17 17 24 15 15 22 9 9 18 6 6 17 8 8 20 20 20 28 7 7 23 24 24 29 25 25 26 27 27 31 27 27 32 29 29 33 30 30 33 31 31 32 1 1 1 1 1 1 2 6 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 3 4 11 4 11 11 17 45 47 12 14 14 13 15 15 16 18 18 19 34 34 21 35 35 19 36 36 20 23 23 13 22 22 16 37 37 24 25 25 22 38 38 18 21 21 17 26 26 20 27 27 28 39 39 23 28 28 29 30 30 26 40 40 31 41 41 32 42 42 33 43 43 33 44 44 32 46 46 109.2075 110.4957 94.8554 118.621 112.7182 108.3809 116.2547 108.4282 112.6346 120.8824 114.2993 124.8171 115.1416 124.2232 120.6276 120.8964 121.4976 117.6048 118.3455 119.993 121.6605 120.4504 120.1941 119.3287 121.099 117.5346 121.3658 122.2351 118.7352 119.0294 123.3695 122.8444 113.786 119.6741 119.6896 120.636 124.2305 119.0644 116.6151 120.5456 120.6017 118.8511 115.4625 121.4631 123.0712 120.199 119.7024 120.0986 118.1331 120.0191 121.7778 121.7812 117.9115 120.3031 113.2983 125.8059 120.8913 122.5023 117.9586 119.4224 119.1208 120.2374 120.6413 120.1943 120.0068 119.797 120.3387 118.3398 121.3213 120.11 119.86 120.0296 119.989 119.9773 120.0332 119.9347 119.9935 120.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 10 9 22 5 -1 170.7868 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3 4 11 2 2 3 3 4 4 1 1 45 45 47 47 1 1 14 14 1 1 12 12 11 11 15 15 11 11 13 13 12 12 18 18 12 12 16 16 11 11 34 34 12 12 35 35 13 13 36 36 2 2 23 23 2 2 20 20 5 5 13 13 17 17 25 25 17 17 24 24 15 15 38 38 6 6 17 17 8 8 20 20 20 20 39 39 7 7 23 23 24 24 30 30 24 24 29 29 27 27 41 41 27 27 42 42 29 29 43 43 30 30 44 1 1 1 1 1 1 1 1 1 2 2 6 6 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 2 2 2 11 11 11 11 11 11 17 17 23 23 26 26 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 17 17 17 12 14 12 14 12 14 20 23 17 26 23 28 13 15 13 15 19 34 19 34 16 18 16 18 21 35 21 35 19 36 19 36 5 22 5 22 16 37 16 37 22 38 22 38 14 37 14 37 24 25 24 25 6 26 6 26 9 21 9 21 8 27 8 27 28 39 28 39 9 18 9 18 7 28 7 28 29 30 29 30 26 40 26 40 25 40 25 40 31 41 31 41 32 42 32 42 33 43 33 43 33 44 33 44 32 46 32 46 31 46 31 55.792 -76.4107 171.8979 -66.5612 113.8204 46.612 -133.0064 179.9534 0.335 90.4249 -89.7916 176.0659 -3.9124 175.0273 -4.2002 -177.6255 3.3773 1.9509 -177.0464 177.9031 -1.7398 -1.6979 178.6591 -0.9304 179.4825 178.1061 -1.481 -179.8704 2.0255 1.1845 -176.9197 -0.2516 -179.9939 179.3511 -0.3912 -179.5443 0.4715 0.8555 -179.1287 0.3526 -179.446 -180.0107 0.1907 0.1205 -179.423 178.241 -1.3025 0.568 -179.6354 -179.6996 0.097 -3.0299 -179.4577 177.1872 0.7594 0.5548 -179.467 -179.6546 0.3235 0.2065 -179.1457 -179.8092 0.8386 -143.6075 39.4374 32.9002 -144.055 -1.3007 177.9578 -177.9976 1.261 179.5183 -1.1674 -0.9304 178.384 -0.2097 179.0602 179.812 -0.9181 -151.0589 24.9881 25.84 -158.113 0.7236 -179.551 -178.5176 1.2079 179.5762 -0.1481 0.4031 -179.3212 175.9289 -3.5755 -0.0624 -179.5668 -177.027 3.1497 -0.8543 179.3224 0.8085 -179.434 -179.6861 0.0714 1.0218 -179.2385 -179.1603 0.5794 -0.6435 179.527 179.5994 -0.2301 -0.2713 179.5581 179.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.3202999999997 AuxInfo=1/0/N:33,31,32,19,29,30,16,14,15,25,21,28,27,12,13,20,22,26,11,24,18,23,17,10,9,7,8,5,6,3,4,2,1/E:(2,3)(5,6)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,27.1,28.1,30.1,31.1/rA:47SOO1O1O1OOO1N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s9;s1;s11;s12;s11;s12;s13;s2;s5s13;s14s16;s17;s15;s9s18s21;s6s17;s8s20;s20;s7s23;s24;s25s26;s27;s27;s29;s30;s31s32;s14;s15;s16;s19;s21;s25;s28;s29;s30;s31;s32;s6;s33;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634455 0.000000 1.452849 2.517589 0.000000 1.453846 2.499928 2.534448 0.000000 6.385696 6.766808 6.577420 7.360015 0.000000 3.566425 2.754998 3.136009 4.666462 7.784159 0.000000 5.741086 4.780994 5.390044 6.390924 10.521049 2.768200 0.000000 3.618739 3.382245 4.748681 2.662382 9.283850 5.529240 6.322073 0.000000 6.714538 6.816396 6.461551 8.019684 2.740813 6.807219 9.415519 9.938997 0.000000 7.771023 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1.288187 6.514679 9.262207 8.261083 2.436736 3.427234 3.712072 2.432771 1.404387 4.212813 2.788856 2.449986 6.853137 0.000000 3.998489 4.809146 4.872610 4.194051 4.202959 7.024622 9.494057 5.965148 6.127656 7.148053 2.414168 2.808593 2.432714 1.391823 4.212950 1.395090 6.138010 3.723766 0.000000 3.479837 2.392865 4.250580 3.427241 9.088713 3.661771 4.152048 2.338834 9.113992 10.083153 4.845666 5.704862 6.930519 5.445448 5.697664 7.348419 1.390143 7.936266 6.699591 0.000000 4.494463 4.593115 4.164663 5.881587 3.571547 4.559241 7.264869 7.806827 2.376992 3.352644 3.723872 2.432738 2.808552 4.865498 1.395300 4.212849 5.594375 2.414034 5.060627 6.891728 0.000000 5.381714 5.573160 5.233579 6.655330 2.300405 5.896063 8.606429 8.610977 1.386673 2.472182 4.212814 2.808419 2.432756 5.060558 2.414136 3.723812 6.700054 1.395181 4.865415 7.919959 1.391650 0.000000 3.472105 2.386147 3.450101 4.222377 8.501569 1.363515 2.395002 4.481530 7.846295 8.714756 4.836089 5.204378 6.553134 5.934011 4.612678 7.391754 1.390303 7.247681 7.128050 2.416149 5.569880 6.827773 0.000000 3.625055 2.831893 4.752365 3.136620 9.023554 4.870952 5.608299 1.238897 9.474867 10.488344 4.709723 5.766446 6.829372 4.933270 6.100145 6.968902 2.480817 7.974832 6.124154 1.456452 7.361354 8.207069 3.756241 0.000000 4.723431 3.663709 5.266976 4.622578 10.384293 4.153398 3.655027 3.199449 10.215129 11.141447 6.189965 7.000108 8.260599 6.821646 6.848378 8.730581 2.407765 9.209254 8.090364 1.394855 7.974198 9.083220 2.789884 2.458075 0.000000 4.717841 3.659414 4.645169 5.239466 9.874532 2.387741 1.362117 4.985148 9.102117 9.920122 6.182560 6.598673 7.946696 7.217749 5.976137 8.767166 2.407953 8.622975 8.448679 2.789983 6.864092 8.148498 1.394923 4.246314 2.416248 0.000000 4.532724 3.559613 5.800291 4.163709 8.990629 5.725630 6.530244 2.338950 9.616587 10.600837 5.182626 6.118279 6.969256 5.226466 6.563668 6.986186 3.444315 8.064208 6.186244 2.583918 7.715928 8.395723 4.694795 1.492934 3.417705 5.200590 0.000000 5.233024 4.153860 5.431003 5.405627 10.736949 3.660115 2.380533 4.463931 10.209731 11.067924 6.759168 7.382322 8.706017 7.599682 6.965949 9.362330 2.780189 9.512838 8.871318 2.415973 7.962175 9.183635 2.415964 3.741154 1.394934 1.394948 4.675904 0.000000 5.123470 3.809164 6.277786 5.100425 9.004959 5.562890 6.246140 3.569154 9.388193 10.301611 5.679288 6.355098 7.172113 5.918911 6.608920 7.350702 3.579966 8.090697 6.775167 2.930883 7.597629 8.282075 4.597629 2.467506 3.561772 5.023441 1.375861 4.583334 0.000000 5.208483 4.548577 6.586900 4.585579 9.263252 6.954471 7.867692 2.725286 10.245214 11.246505 5.598864 6.627542 7.291169 5.289738 7.308930 7.039158 4.658387 8.463176 6.088195 3.812460 8.474692 8.994677 5.974572 2.467378 4.626221 6.524101 1.375838 5.951045 2.415966 0.000000 6.247883 4.972233 7.457287 6.235932 9.295545 6.728746 7.438916 4.720310 9.825423 10.687066 6.518734 7.082643 7.688499 6.609461 7.418384 7.754234 4.900719 8.524679 7.244721 4.325759 8.281911 8.797218 5.866549 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7.028547 3.444960 7.126015 2.174647 3.922243 1.095431 3.444382 2.180193 5.603775 6.171318 6.506079 6.116191 7.311863 6.682554 8.051451 2.500085 5.016538 0.000000 6.006601 5.800141 7.607457 5.137469 9.132216 8.567425 10.085690 4.904348 10.547800 11.580966 5.885356 6.952427 7.274530 5.098116 7.951786 6.654069 6.446497 8.559651 5.562830 6.010449 9.059083 9.345347 7.867480 4.674790 7.143846 8.742876 3.446713 8.438631 3.925180 2.174342 3.444329 1.095624 2.181898 4.464476 7.977317 7.259253 5.351943 9.876937 7.135350 9.319365 5.019739 2.525376 4.350056 0.000000 4.664589 3.765930 4.025492 5.986452 8.179583 0.995710 2.106612 6.730314 6.719893 7.630855 5.598085 5.301694 6.576661 6.935950 4.122770 7.762047 3.259171 6.942319 7.923821 4.422048 4.550577 5.975090 1.948065 5.821112 4.613964 2.424988 6.429584 3.825445 6.171802 7.678066 7.231351 8.544469 8.350150 7.339359 3.138963 8.694881 8.958469 4.081398 5.689776 4.533550 5.375397 8.095745 7.353389 9.528736 0.000000 6.432494 5.701801 8.025541 6.180016 7.908475 8.262139 9.992381 6.118473 9.281324 10.189280 5.830657 6.444418 6.495419 5.253647 7.348780 5.982576 6.507650 7.483361 5.342436 6.398527 8.173941 8.250817 7.785153 5.426051 7.595571 8.775694 3.930573 8.704046 3.440836 3.439817 2.180331 2.182677 1.096067 5.129348 7.568909 6.404461 5.283675 8.968962 7.795351 9.637163 4.342519 4.357096 2.511039 2.514160 9.219125 0.000000 6.692890 5.626896 6.127716 7.532406 11.159065 3.649704 0.986706 6.763820 9.717609 10.575592 8.070146 8.089305 9.430081 9.264308 7.074127 10.491054 4.459772 9.921277 10.425665 4.771587 7.592868 9.003217 3.227629 6.251199 4.016335 2.007855 7.321300 2.622851 7.317597 8.628259 8.606546 9.741559 9.734724 9.399573 6.040367 11.477762 11.374678 7.097353 4.767022 2.501781 6.471012 8.856919 8.846115 10.733328 3.057947 10.722771 0.000000 0.1679509 0.0929983 0.0718063 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 138284 LenC2= 21515 LenP2D= 64622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.81D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 346 346 346 346 346 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1915.69080209639 -1915.72221348970 -0.031411393308 -1915.45759272538 0.264620764315 -1912.48595220982 2.971640515565 -1912.48579475596 0.000157453856 -1913.34889268084 -0.863097924874 -1914.46325665056 -1.114363969720 -1895.12410582046 19.339150830094 -1914.15422841416 -19.030122593696 -1916.26923384113 -2.115005426976 -1911.02740279858 5.241831042551 -1916.00220170453 -4.974798905949 -1914.28047469050 1.721727014035 -1916.51131537841 -2.230840687917 -1916.61376028438 -0.102444905968 -1916.63166753240 -0.017907248022 -1916.63553986970 -0.003872337299 -1916.63622531909 -0.000685449385 -1916.63633132646 -0.000106007369 -1916.63634756048 -0.000016234019 -1916.63634987253 -0.000002312056 -1916.63635097746 -0.000001104922 -1916.63635112872 -0.000000151263 -1916.63635116563 -0.000000036913 -1916.63635117241 -0.000000006780 -1916.63635117286 -0.000000000447 -1916.63635117303 -0.000000000172 -1916.63635117305 -0.000000000021 -1916.63635117 28 1.912456752747e+03 -1.150347087587e+04 4.169607528101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424904 IEndB= 424904 NGot= 498073600 MDV= 497799659 LenX= 497799659 LenY= 497665262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77653131e-01 -9.40416314e-01 -2.25390938e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057433713 0.053027797 -0.032596923 -0.015095232 0.011747301 -0.092387931 0.056310952 -0.157461619 0.051688634 -0.099969989 0.077498007 0.104379835 0.011111173 0.014135890 -0.000888971 0.032452847 0.001180391 0.006179611 -0.009887373 -0.027594397 -0.014203121 -0.008724896 0.004478634 0.041755010 -0.191611011 0.090410001 0.140044972 0.176362331 -0.072637122 -0.124583312 0.017561977 0.040614706 -0.012109660 -0.009502043 -0.000223830 0.006044095 -0.030697853 0.009642786 0.022606388 -0.013743090 0.000751253 0.004491879 0.019144306 -0.037885030 -0.030575361 0.002906107 0.013550108 0.003073785 -0.009521199 -0.007776030 0.005568841 0.065319114 0.046110613 -0.018903543 0.010204020 0.005762913 -0.001158602 -0.006366916 -0.008075342 -0.009542670 -0.036851257 -0.023125562 0.010440708 0.022419320 -0.044962601 -0.028089290 -0.009090702 0.006102331 -0.000482879 0.000863851 0.032621339 -0.005204525 -0.007715108 -0.003038813 -0.002937243 -0.019732781 0.020896038 0.006508237 0.003839056 -0.044766290 0.021719266 -0.010581577 -0.004495426 -0.001938197 0.000698432 -0.000829275 -0.032245619 -0.003178420 0.033389440 0.005744896 0.000360237 -0.003093864 -0.014163341 -0.001006309 0.010809962 0.006600087 -0.000684707 0.008307695 -0.011050805 -0.008073889 -0.004386459 0.002352545 -0.006248655 -0.001225643 0.005252374 0.007758090 -0.003341192 -0.005817290 -0.000325905 0.004571490 0.002199135 -0.000617623 -0.005327209 -0.001631843 -0.003334557 0.003300978 0.000667701 -0.001794444 -0.005528358 -0.000478365 0.000669939 -0.007986556 0.003358609 0.000428015 -0.005553229 0.006900031 0.000222968 -0.001073899 -0.006568149 -0.000629355 0.006203277 0.001629981 0.006793629 -0.013084163 -0.014798649 -0.000414371 0.004748651 -0.004807630 0.012539188 -0.016389691 0.007957301 0.191611011 0.039766110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1916.80419772067 -1916.80416107906 0.000036641605 -1916.80416877079 -0.000007691721 -1916.80406032542 0.000108445362 -1916.80406560667 -0.000005281250 -1916.80401765672 0.000047949950 -1916.80407515898 -0.000057502256 -1916.80407759288 -0.000002433905 -1916.80407763576 -0.000000042874 -1916.80407763607 -0.000000000315 -1916.80407763691 -0.000000000833 -1916.80407763716 -0.000000000254 -1916.80407763715 0.000000000008 -1916.80407764 13 1.908644260042e+03 -1.140023067667e+04 4.121212847853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424904 IEndB= 424904 NGot= 498073600 MDV= 497799659 LenX= 497799659 LenY= 497665262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74113 1.22721 0.97967 1.00328 1.16022 0.61664 1.79675 1.79572 1.79656 0.20955 0.20867 0.21017 0.69183 0.69016 0.67877 0.46948 0.31861 0.48751 1.13266 0.85895 0.97173 0.93868 1.16264 1.20544 0.95236 0.35588 0.38294 0.40117 1.13290 0.85885 0.98570 1.01720 1.17428 0.93770 1.13301 0.46999 0.33736 0.43514 1.13289 0.85884 0.98617 1.01432 1.06590 1.08876 1.09451 0.41087 0.41096 0.42272 1.13254 0.85915 0.97481 0.87014 1.08660 1.19687 1.08136 0.29303 0.34808 0.37002 1.13229 0.85943 0.94730 0.90747 1.07320 1.08649 1.29738 0.33040 0.27789 0.50862 1.13224 0.85955 0.93949 0.89982 1.16461 0.98400 1.32016 0.41256 0.23555 0.53499 1.13255 0.85914 0.97586 0.87908 1.01820 1.33890 1.00156 0.26678 0.44695 0.30210 1.15950 0.83055 0.89317 0.54512 1.02340 0.96486 1.01397 0.06826 0.30454 0.20904 1.16064 0.82937 0.97460 0.86613 0.93043 0.72393 0.95830 0.15903 0.15655 0.20676 1.17443 0.81371 0.74398 0.66390 0.81029 0.88888 0.86854 0.03107 0.08015 0.16591 1.17436 0.81372 0.75683 0.47900 0.86695 0.92635 0.80702 -0.26405 -0.13163 0.05395 1.17433 0.81377 0.75093 0.49041 0.86714 0.91546 0.82694 -0.11919 -0.09320 0.13864 1.17440 0.81400 0.75903 0.56115 0.91016 0.89750 0.80069 0.14530 -0.01256 0.20944 1.17432 0.81395 0.75067 0.57120 0.91890 0.89946 0.81280 0.18287 0.03716 0.17591 1.17441 0.81397 0.75962 0.56531 0.90368 0.91976 0.77881 0.16574 0.11334 0.18003 1.17436 0.81381 0.76068 0.38210 0.86777 0.85519 0.83046 0.02451 0.01305 0.20458 1.17452 0.81374 0.78312 0.35491 0.85462 0.86352 0.78740 0.13812 0.19920 0.19363 1.17439 0.81413 0.75462 0.54024 0.86999 0.93721 0.80440 0.01666 0.15250 0.16812 1.17434 0.81380 0.75032 0.47631 0.90102 0.91011 0.79365 -0.22627 -0.06456 0.22995 1.17437 0.81404 0.75264 0.56030 0.86698 0.92635 0.82361 0.12966 0.15653 0.21486 1.17422 0.81411 0.75309 0.35624 0.84227 0.90983 0.88172 -0.00079 -0.12492 0.16546 1.17437 0.81386 0.76949 0.32963 0.77510 0.94525 0.82981 0.01420 0.03691 0.19954 1.17459 0.81368 0.78671 0.41550 0.79873 0.92633 0.74960 0.10720 0.06340 0.14625 1.17438 0.81401 0.75288 0.56296 0.95824 0.90106 0.75160 0.17392 0.05617 0.21295 1.17438 0.81395 0.76824 0.32527 0.94715 0.75734 0.84733 -0.02697 -0.00211 0.21300 1.17436 0.81388 0.75484 0.45114 0.82208 0.90350 0.87953 0.10332 -0.11264 -0.12046 1.17432 0.81410 0.74475 0.55331 0.90271 0.93376 0.79747 0.03277 0.13941 0.26110 1.17441 0.81394 0.75677 0.56245 0.77596 0.94376 0.88143 0.17814 0.13925 0.10154 1.17441 0.81400 0.75634 0.55834 0.78781 0.90759 0.90659 0.20018 0.03713 0.20325 1.17440 0.81414 0.75470 0.52482 0.80156 0.90873 0.89848 0.22816 -0.03873 0.17592 1.17441 0.81414 0.75352 0.53710 0.79589 0.93466 0.87721 0.17712 0.13289 0.04776 1.17445 0.81414 0.75817 0.53613 0.78733 0.92915 0.87611 0.19736 0.09470 0.06488 0.50432 0.19638 0.50349 0.17656 0.50844 0.19710 0.51310 0.23506 0.51124 0.23374 0.50943 0.21251 0.51127 0.25363 0.51585 0.23988 0.51078 0.21759 0.51576 0.25495 0.51572 0.25354 0.46803 0.13689 0.51578 0.25393 0.47567 0.13951 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.918085 -0.362456 -0.482122 -0.485934 -0.212600 -0.420468 -0.482978 -0.221099 -0.012405 0.034261 -0.240854 0.517501 0.234774 -0.259118 -0.337228 -0.374674 0.073487 -0.162775 -0.232257 0.241322 -0.419344 0.228771 0.111851 0.018004 -0.358163 0.182418 0.330445 -0.353706 -0.327658 -0.345646 -0.242185 -0.244697 -0.232411 0.299302 0.319953 0.294452 0.251842 0.255021 0.278061 0.235108 0.244268 0.271636 0.229289 0.230741 0.395081 0.230289 0.384819 0.00000 -1.99168620e-01 -1.71689556e+00 -1.50149351e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5062 -4.3639 -3.8164 5.8194 -216.0142 -142.5706 -207.5489 14.8348 14.1539 11.0222 -27.3030 46.1406 -18.8377 14.8348 14.1539 11.0222 -48.8641 -133.6370 -56.1492 -94.7999 -179.1223 6.8286 30.6968 18.7550 -8.7126 18.8100 -13276.9460 -4420.9752 -2131.7511 -162.9197 982.2203 237.1876 82.0245 537.0931 -58.3515 -2471.3268 -2544.0485 -1366.9959 119.8536 185.2490 -141.5098 0 -1916.8040776 8.36E-9 3.125E-5 -20.2991062,34.3044429,-14.0053367,11.0292917,10.5230962,8.1946998 C01 [X(C23H14N2O7S1)] -0.1991686 -1.7168956 -1.5014935 @ 0.000015890 0.000102451 -0.000106371 0.000021412 -0.000041975 -0.000020578 0.000044263 -0.000105444 0.000039403 -0.000054587 0.000039728 0.000047596 0.000028782 0.000024460 -0.000025216 0.000054344 -0.000017568 0.000013025 -0.000056923 0.000089774 0.000005446 -0.000016295 0.000023122 0.000007818 -0.000042152 0.000006722 0.000019714 0.000036088 -0.000010637 -0.000018096 -0.000026120 -0.000018135 0.000033006 -0.000011664 0.000009426 -0.000006715 0.000011665 -0.000020578 -0.000019342 0.000015306 0.000011844 0.000000907 0.000000425 -0.000009162 -0.000002856 -0.000000264 0.000018644 0.000009762 0.000016249 0.000016672 0.000003054 -0.000029629 -0.000023123 0.000055821 -0.000002913 -0.000005693 -0.000004022 -0.000015103 0.000023105 0.000016704 -0.000025401 -0.000008521 0.000008590 0.000022011 0.000002671 -0.000011698 -0.000106581 -0.000001921 -0.000011326 0.000032707 -0.000021405 -0.000017862 -0.000027276 -0.000043287 -0.000002065 0.000133712 -0.000111840 -0.000016004 -0.000013480 -0.000034012 -0.000011849 -0.000029343 0.000066097 0.000009735 -0.000006516 0.000004857 0.000006296 0.000008191 0.000049134 0.000002208 0.000006173 0.000012335 -0.000002010 -0.000008813 -0.000015823 0.000015880 0.000011234 -0.000000740 -0.000015263 -0.000003540 0.000001941 -0.000002986 0.000002326 -0.000003801 0.000007055 0.000002128 -0.000004731 -0.000002591 0.000001561 -0.000000586 0.000005779 0.000007518 -0.000004482 0.000004451 0.000002327 0.000001416 -0.000009349 -0.000007146 -0.000008151 0.000000859 0.000005361 -0.000010798 -0.000000789 -0.000001783 -0.000002953 0.000000003 0.000000508 -0.000002997 -0.000002381 0.000000537 0.000002598 -0.000003857 -0.000001844 0.000015164 -0.000001996 0.000002993 0.000000258 -0.000001449 0.000003662 0.000005944 0.000003556 448.3202999999997 AuxInfo=1/0/N:33,31,32,29,30,25,28,27,20,26,24,17,23,7,8,2,6;19,16,14,15,21,12,13,22,11,18,10,9,5,3,4,1/E:(2,3)(4,5);(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1,14.1,15.1,16.3/rA:47S3O1O1O1O1OOO1N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s11;s12;s11;s12;s13;s2;s5s13;s14s16;s17;s15;s9s18s21;s6s17;s8s20;s20;s7s23;s24;s25s26;s27;s27;s29;s30;s31s32;s14;s15;s16;s19;s21;s25;s28;s29;s30;s31;s32;s6;s33;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000173434 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C23H14N2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 448.3202999999997 0 1 AuxInfo=1/0/N:33,31,32,29,30,25,28,27,20,26,24,17,23,7,8,2,6;19,16,14,15,21,12,13,22,11,18,10,9,5,3,4,1/E:(2,3)(4,5);(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1,14.1,15.1,16.3/rA:47S3O1O1O1O1OOO1N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s11;s12;s11;s12;s13;s2;s5s13;s14s16;s17;s15;s9s18s21;s6s17;s8s20;s20;s7s23;s24;s25s26;s27;s27;s29;s30;s31s32;s14;s15;s16;s19;s21;s25;s28;s29;s30;s31;s32;s6;s33;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21365.inp" -scrdir="/scratch/" chk=000173434-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000173434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000060 0.074689 0.025105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.618899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3453.5694956697 366 860 366 119 119 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.3202999999997 AuxInfo=1/0/N:33,31,32,29,30,25,28,27,20,26,24,17,23,7,8,2,6;19,16,14,15,21,12,13,22,11,18,10,9,5,3,4,1/E:(2,3)(4,5);(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1,14.1,15.1,16.3/rA:47S3O1O1O1O1OOO1N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s11;s12;s11;s12;s13;s2;s5s13;s14s16;s17;s15;s9s18s21;s6s17;s8s20;s20;s7s23;s24;s25s26;s27;s27;s29;s30;s31s32;s14;s15;s16;s19;s21;s25;s28;s29;s30;s31;s32;s6;s33;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.065793 0.000000 1.626230 3.020361 0.000000 1.626022 3.043630 2.796760 0.000000 6.597201 6.847313 7.015704 7.698878 0.000000 3.795616 2.786932 3.402743 5.140644 7.540649 0.000000 5.860407 4.769358 5.320912 6.817574 10.173460 2.666079 0.000000 4.793841 4.169634 5.761895 4.046364 10.600800 6.038613 6.409439 0.000000 6.843320 6.735299 6.788912 8.306171 2.763073 6.362753 8.770966 10.869427 0.000000 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5.764465 3.842280 5.676168 6.697978 2.453427 6.672506 1.410768 2.826837 0.000000 5.330506 4.855841 6.930176 4.653593 8.650956 7.590169 9.085041 4.237155 9.837672 10.880547 5.298278 6.296178 6.736108 4.735657 7.170000 6.306937 5.467435 7.985976 5.331580 5.063308 8.266498 8.641697 6.876688 3.804738 6.226599 7.752630 2.454484 7.485352 2.829566 1.408852 2.451329 0.000000 5.602208 4.788796 7.189726 5.318968 7.941299 7.396205 9.026361 5.049238 9.088715 10.064211 5.262468 5.982319 6.269712 4.828744 6.796415 5.914009 5.507491 7.350073 5.201224 5.324255 7.727825 7.987743 6.823101 4.330192 6.520872 7.773143 2.834508 7.654577 2.448460 2.446761 1.414905 1.416578 0.000000 2.832797 4.052225 4.178100 2.421943 6.181524 6.403832 8.569384 5.721121 7.529206 8.644824 2.164762 3.477398 3.934264 1.094887 4.705979 3.443316 5.190995 5.421418 2.199597 5.640754 5.914523 6.217042 6.287326 5.110232 6.985301 7.522485 4.463117 7.832359 4.843312 4.144348 4.927491 4.224570 4.628804 0.000000 2.800825 2.739642 2.563828 4.425008 5.325407 2.432400 5.067327 6.775702 4.561328 5.685895 2.812447 2.213344 3.501752 4.207336 1.092332 4.697924 3.494235 4.052156 4.985931 4.902121 2.135937 3.439220 3.367946 5.715993 5.863745 4.696048 5.723806 5.797874 5.399749 6.616948 6.042887 7.137915 6.881493 4.887119 0.000000 5.759255 6.350445 6.579331 6.398058 2.475274 7.872073 10.507042 9.452767 4.966444 5.746092 3.871268 3.462011 2.156310 3.443090 4.670006 1.094542 7.713535 2.638320 2.184301 8.655780 4.916053 4.112289 8.399333 8.493392 10.024364 9.816493 7.539525 10.557473 7.081714 7.501499 6.561049 6.995674 6.506626 4.367457 5.630249 0.000000 4.952893 5.870025 6.111776 4.934879 4.910342 8.031524 10.470376 7.978953 7.050591 7.993872 3.411879 3.979766 3.451850 2.177764 5.431626 2.176026 7.180860 4.663356 1.093849 7.786252 6.231420 5.931110 8.181829 7.258645 9.185417 9.528343 6.282080 9.982687 6.241703 5.851892 5.776100 5.335263 5.295021 2.534269 6.063779 2.531679 0.000000 5.218751 4.920416 4.845641 6.831585 4.620800 3.831734 6.158066 9.054322 2.678619 3.602821 4.686682 3.455701 3.979625 5.941206 2.150966 5.398818 5.572595 3.556937 6.234619 7.006052 1.094152 2.193501 5.108801 7.913418 7.832480 6.233954 7.779985 7.517129 7.130414 8.716030 7.521580 9.025683 8.473511 6.847340 2.469000 5.989386 7.310302 0.000000 5.735697 4.607386 6.209369 5.579752 11.429157 5.303900 4.674722 2.513141 11.087859 12.152061 7.254382 7.980467 9.251880 7.855364 7.752645 9.750919 3.441676 10.272755 9.130617 2.153703 8.813185 9.997796 3.915185 2.630193 1.093695 3.425680 3.993997 2.180192 4.644437 5.004877 6.007982 6.293471 6.720327 7.507948 6.891826 10.776450 9.751483 8.903166 0.000000 6.505551 5.322347 6.412974 6.853474 11.815377 4.604614 2.796224 4.869648 10.883974 11.856283 8.065354 8.458639 9.816050 9.000323 7.803748 10.619984 3.954317 10.589928 10.263235 3.457602 8.625301 9.968151 3.452549 4.670131 2.181692 2.179070 5.945926 1.096353 6.231493 7.157792 7.611520 8.386688 8.586695 8.879239 6.796654 11.650797 11.063919 8.406964 2.517284 0.000000 4.531526 2.676127 5.684177 4.928779 7.972509 4.544984 5.788636 3.984580 8.019498 9.021450 4.906920 5.290507 6.148604 5.401962 5.343947 6.565789 2.789038 7.013519 6.235757 2.790965 6.213549 6.983086 3.823556 2.790428 3.821509 4.614482 2.183310 4.626966 1.094564 3.446044 2.173252 3.924127 3.438756 5.470854 5.002891 7.409336 6.878006 6.579505 4.349121 5.564990 0.000000 4.811351 4.640783 6.220953 3.700849 9.733411 7.217653 8.320607 2.538316 10.638463 11.762317 5.498499 6.723860 7.510716 5.125598 7.436083 7.250005 4.877049 8.878801 6.139242 4.121968 8.705049 9.358161 6.278329 2.667493 5.090538 6.932755 2.166191 6.439958 3.434387 1.094638 3.921178 2.187798 3.447961 4.340098 7.127061 8.119088 6.254772 9.363184 4.976802 7.247316 4.337666 0.000000 5.802182 4.393463 7.190016 6.097411 7.270952 6.475096 8.106066 5.767745 7.930740 8.815262 5.369063 5.612042 5.899912 5.414070 6.066153 5.948948 5.045350 6.645985 5.715290 5.169920 6.726278 6.999076 6.080058 4.728330 6.276613 7.028547 3.444960 7.126015 2.174647 3.922243 1.095432 3.444382 2.180193 5.603775 6.171318 6.506079 6.116190 7.311863 6.682554 8.051451 2.500085 5.016538 0.000000 6.006600 5.800141 7.607457 5.137469 9.132216 8.567424 10.085689 4.904347 10.547800 11.580966 5.885356 6.952427 7.274530 5.098116 7.951786 6.654068 6.446497 8.559651 5.562829 6.010449 9.059082 9.345346 7.867479 4.674790 7.143846 8.742875 3.446714 8.438631 3.925180 2.174342 3.444329 1.095624 2.181898 4.464475 7.977317 7.259253 5.351942 9.876937 7.135350 9.319366 5.019739 2.525376 4.350056 0.000000 4.664589 3.765930 4.025492 5.986453 8.179583 0.995710 2.106612 6.730314 6.719894 7.630855 5.598085 5.301694 6.576662 6.935949 4.122770 7.762047 3.259172 6.942319 7.923821 4.422048 4.550577 5.975090 1.948065 5.821112 4.613963 2.424988 6.429584 3.825445 6.171802 7.678066 7.231351 8.544469 8.350150 7.339359 3.138964 8.694881 8.958469 4.081398 5.689776 4.533549 5.375398 8.095744 7.353390 9.528736 0.000000 6.432494 5.701801 8.025541 6.180016 7.908475 8.262139 9.992380 6.118473 9.281324 10.189281 5.830657 6.444418 6.495419 5.253648 7.348780 5.982576 6.507650 7.483361 5.342436 6.398527 8.173941 8.250817 7.785152 5.426051 7.595570 8.775693 3.930573 8.704046 3.440836 3.439817 2.180331 2.182676 1.096066 5.129348 7.568908 6.404461 5.283675 8.968962 7.795350 9.637162 4.342518 4.357095 2.511039 2.514160 9.219125 0.000000 6.692889 5.626895 6.127716 7.532407 11.159065 3.649704 0.986706 6.763820 9.717609 10.575592 8.070146 8.089304 9.430081 9.264308 7.074126 10.491054 4.459772 9.921276 10.425665 4.771587 7.592868 9.003217 3.227629 6.251199 4.016334 2.007855 7.321299 2.622851 7.317597 8.628259 8.606545 9.741559 9.734724 9.399573 6.040367 11.477762 11.374678 7.097353 4.767022 2.501780 6.471012 8.856919 8.846114 10.733327 3.057947 10.722771 0.000000 C23H14N2O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.3202999999997 AuxInfo=1/0/N:33,31,32,29,30,25,28,27,20,26,24,17,23,7,8,2,6;19,16,14,15,21,12,13,22,11,18,10,9,5,3,4,1/E:(2,3)(4,5);(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1,14.1,15.1,16.3/rA:47S3O1O1O1O1OOO1N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;s11;s12;s11;s12;s13;s2;s5s13;s14s16;s17;s15;s9s18s21;s6s17;s8s20;s20;s7s23;s24;s25s26;s27;s27;s29;s30;s31s32;s14;s15;s16;s19;s21;s25;s28;s29;s30;s31;s32;s6;s33;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1679509 0.0929983 0.0718063 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 138284 LenC2= 21515 LenP2D= 64622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.81D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 346 346 346 346 346 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1915.84852494439 -1914.09695572676 1.751569217628 -1915.59623345763 -1.499277730865 -1910.67799314780 4.918240309828 -1916.59574965476 -5.917756506961 -1916.33624700569 0.259502649076 -1916.63074234697 -0.294495341283 -1916.78410582406 -0.153363477089 -1916.78778061112 -0.003674787064 -1916.80248674979 -0.014706138668 -1916.80360352424 -0.001116774450 -1916.80383280283 -0.000229278588 -1916.80390684955 -0.000074046722 -1916.80392893326 -0.000022083707 -1916.80407360527 -0.000144672011 -1916.80408872958 -0.000015124315 -1916.80404799760 0.000040731983 -1916.80409183475 -0.000043837145 -1916.80409684735 -0.000005012605 -1916.80409693923 -0.000000091876 -1916.80409694844 -0.000000009208 -1916.80409695072 -0.000000002281 -1916.80409695085 -0.000000000136 -1916.80409695092 -0.000000000065 -1916.80409695090 0.000000000020 -1916.80409695 25 1.908644137509e+03 -1.140023020545e+04 4.121212475318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425500 IEndB= 425500 NGot= 402653184 MDV= 402378647 LenX= 402378647 LenY= 402244250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.94D-14 1.00D-09 XBig12= 2.17D+03 2.14D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.94D-14 1.00D-09 XBig12= 9.13D+02 5.20D+00. 141 vectors produced by pass 2 Test12= 2.94D-14 1.00D-09 XBig12= 5.41D+00 4.25D-01. 141 vectors produced by pass 3 Test12= 2.94D-14 1.00D-09 XBig12= 4.91D-03 7.55D-03. 133 vectors produced by pass 4 Test12= 2.94D-14 1.00D-09 XBig12= 1.86D-06 1.06D-04. 40 vectors produced by pass 5 Test12= 2.94D-14 1.00D-09 XBig12= 2.18D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 2.94D-14 1.00D-09 XBig12= 3.14D-14 2.12D-08. 1 vectors produced by pass 7 Test12= 2.94D-14 1.00D-09 XBig12= 1.84D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 741 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.839 19.540 418.348 44.588 -46.632 218.743 1009.769 -37.3531102 .091 146.759 -254.238 614.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15655.600S 2017-09-23T21:40:59.000+02:00 -88.29622 -18.83593 -18.81977 -18.80169 -18.78896 -18.78896 -18.76305 -18.75142 -14.17551 -14.14169 -10.01181 -10.00225 -9.99785 -9.99674 -9.99065 -9.98742 -9.97830 -9.96689 -9.95101 -9.95049 -9.94938 -9.94233 -9.93973 -9.93909 -9.93564 -9.93047 -9.92865 -9.91824 -9.91534 -9.91404 -9.91119 -9.91064 -9.90857 -7.88816 -5.90844 -5.90641 -5.90446 -1.07185 -1.02037 -0.99410 -0.98713 -0.96044 -0.94758 -0.94245 -0.89686 -0.84181 -0.82444 -0.79968 -0.78144 -0.76003 -0.73817 -0.71437 -0.70046 -0.69575 -0.68745 -0.67921 -0.65169 -0.64375 -0.61932 -0.59874 -0.58473 -0.57073 -0.55998 -0.55079 -0.54644 -0.53236 -0.51734 -0.50702 -0.49239 -0.48435 -0.47448 -0.46937 -0.46481 -0.46208 -0.45516 -0.44942 -0.43699 -0.43466 -0.42790 -0.41862 -0.41457 -0.40915 -0.40747 -0.40261 -0.40075 -0.39421 -0.39188 -0.38818 -0.38630 -0.37755 -0.37094 -0.37030 -0.36134 -0.35247 -0.35050 -0.34922 -0.34340 -0.34088 -0.33779 -0.33050 -0.32490 -0.31630 -0.31465 -0.31024 -0.30124 -0.29251 -0.27055 -0.26771 -0.26624 -0.26415 -0.25623 -0.24798 -0.23079 -0.22998 -0.22773 -0.22604 -0.21517 -0.21022 -0.20136 -0.15846 -0.14417 -0.13108 -0.10171 -0.09954 -0.06393 -0.05640 -0.04941 -0.04614 -0.03912 -0.02484 -0.01335 -0.00608 0.00379 0.00812 0.03047 0.04064 0.07610 0.08087 0.08724 0.09687 0.09960 0.10439 0.10689 0.11188 0.12225 0.12358 0.12886 0.13133 0.13254 0.13707 0.14154 0.14515 0.15204 0.15750 0.16074 0.16856 0.18058 0.18505 0.18978 0.19791 0.20095 0.20703 0.21048 0.21722 0.21836 0.22830 0.23260 0.23779 0.24119 0.24535 0.24870 0.25078 0.25682 0.26062 0.26873 0.27147 0.27864 0.27918 0.29150 0.29168 0.29593 0.29779 0.30740 0.31246 0.31433 0.31995 0.32267 0.32692 0.32816 0.33475 0.33859 0.34255 0.34780 0.34930 0.35167 0.35317 0.35717 0.35932 0.36078 0.36536 0.37136 0.37220 0.37856 0.37981 0.38356 0.38667 0.38864 0.39633 0.39716 0.39814 0.40085 0.40922 0.41661 0.41838 0.42168 0.42314 0.42718 0.43286 0.43453 0.44761 0.45075 0.45931 0.46502 0.46824 0.47155 0.47785 0.48750 0.48919 0.49632 0.49982 0.50256 0.50801 0.52071 0.53375 0.53991 0.54964 0.55277 0.55616 0.56464 0.57011 0.58119 0.58799 0.58957 0.59767 0.60109 0.61374 0.61864 0.62411 0.62807 0.63464 0.64347 0.64714 0.65712 0.66360 0.67093 0.67345 0.68213 0.69217 0.70309 0.70614 0.72086 0.73571 0.73892 0.75029 0.75749 0.76603 0.78441 0.78607 0.79648 0.80053 0.80639 0.81644 0.82321 0.83508 0.84416 0.84550 0.86299 0.87405 0.87987 0.89082 0.89429 0.90028 0.90854 0.93057 0.93706 0.94023 0.94694 0.95551 0.96257 0.97202 0.98094 0.99507 0.99725 1.02183 1.03319 1.04809 1.05024 1.06301 1.07119 1.07670 1.08302 1.10060 1.11644 1.13137 1.13670 1.14181 1.15540 1.16546 1.18407 1.19461 1.20575 1.20927 1.25379 1.27261 1.27402 1.31284 1.32974 1.35276 1.39736 1.42482 1.43498 1.48829 1.49841 1.54845 1.66276 1.68035 1.68740 1.76908 1.79634 5.07846 5.12464 5.16561 7.40411 22.21980 22.22432 22.40207 22.45227 22.52241 22.54313 22.54427 22.55070 22.55525 22.56147 22.57488 22.60322 22.61080 22.64360 22.65800 22.67441 22.67794 22.68803 22.69542 22.73963 22.75595 22.76283 22.77298 31.23436 31.47700 41.39655 41.42869 41.47175 41.50987 41.54512 41.54720 41.56439 191.64569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.917876 -0.362403 -0.482064 -0.485910 -0.212606 -0.420522 -0.482996 -0.221089 -0.012417 0.034269 -0.240678 0.517407 0.234738 -0.259142 -0.337171 -0.374585 0.073495 -0.162782 -0.232278 0.241103 -0.419253 0.228765 0.112015 0.018057 -0.358128 0.182593 0.330491 -0.353801 -0.327771 -0.345546 -0.242334 -0.244676 -0.232430 0.299226 0.319951 0.294405 0.251830 0.255014 0.278065 0.235123 0.244250 0.271609 0.229355 0.230738 0.395084 0.230311 0.384814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C 0.917876 -0.362403 -0.482064 -0.485910 -0.212606 -0.025438 -0.098182 -0.221089 -0.012417 0.034269 -0.240678 0.517407 0.234738 0.040084 -0.017220 -0.080180 0.073495 -0.162782 0.019552 0.241103 -0.164239 0.228765 0.112015 0.018057 -0.080064 0.182593 0.330491 -0.118677 -0.083521 -0.073937 -0.012978 -0.013938 -0.002120 0.00000 2.81613236e-01 1.77227497e+00 -1.42161279e+00 4.69839162e+02 1.95395222e+01 4.18347960e+02 4.45877097e+01 -4.66318994e+01 2.18743000e+02 -5.3070 -3.1506 0.0008 0.0008 0.0010 3.4584 12.0539 16.0201 22.4972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0239 15.9513 22.3709 33.9373 37.8846 53.8570 60.0694 66.8150 71.8808 78.9136 94.9285 105.0848 124.5183 133.8755 139.7949 168.0694 177.1648 206.2177 210.6541 222.7486 232.7345 237.4469 254.9951 264.2260 281.7298 294.1382 306.0231 321.2851 330.3445 349.8853 371.1707 381.8655 397.4135 403.2349 413.3949 420.3537 438.3823 443.3646 485.5719 487.2005 487.7420 505.1064 507.1375 529.1206 536.0151 558.9458 569.5626 576.4363 600.7284 613.3601 628.6312 635.0864 670.7284 679.6255 687.1013 693.9497 705.7582 717.7428 745.5780 772.9711 778.9353 793.5692 803.5248 818.9902 822.9030 844.7931 851.4499 856.3276 856.6756 932.6479 934.0444 934.7858 938.4627 949.8898 961.3692 964.6733 985.1610 990.0557 1000.9944 1003.0696 1009.5540 1028.1939 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