Gaussian 09 GINC-KIMIK2154 CBGUSER 000160396 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1889999999998 0 1 AuxInfo=1/0/N:20,19,24,22,18,21,8,15,13,23,12,17,11,7,9,16,14,10,5,2,4,3,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:42OO1OOOOCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s1s9;s2s8s9;s7;s10;s3s9;s14;s4s13s15;s5s12;s12;s13;s15;s17;s18;s6s21s22;s6;s7;s8;s8;s18;s19;s19;s19;s20;s20;s20;s21;s22;s3;s4;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3472.inp" -scrdir="/scratch/" chk=000160396.chk nprocshared=12 mem=21GB #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 000160396 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 16 16 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 14 15 15 17 18 18 19 19 19 20 20 20 21 21 22 22 24 24 24 7 10 11 14 37 16 38 17 39 23 24 8 12 25 11 26 27 10 11 14 13 17 18 16 19 15 16 20 21 22 28 29 30 31 32 33 34 23 35 23 36 40 41 42 1.4362 1.371 1.2253 1.3638 0.971 1.3647 0.9707 1.3625 0.9698 1.3612 1.4269 1.5275 1.5142 1.0985 1.5067 1.0953 1.0965 1.398 1.4775 1.3971 1.3955 1.3955 1.3955 1.3952 1.4962 1.3954 1.3954 1.4963 1.3948 1.3947 1.0867 1.0956 1.0946 1.0948 1.0953 1.0953 1.0943 1.3949 1.0871 1.3949 1.0846 1.0953 1.095 1.0953 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 7 14 16 17 23 1 1 1 8 8 12 7 7 7 11 11 26 10 10 11 1 1 9 2 2 8 7 7 17 10 10 16 3 3 9 14 14 16 4 4 13 5 5 12 12 12 22 13 13 13 29 29 30 15 15 15 32 32 33 17 17 23 18 18 23 6 6 21 6 6 6 40 40 41 1 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 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106.9649 112.2834 106.9634 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 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 10 10 10 7 7 37 37 38 38 39 39 24 24 23 23 23 1 1 1 12 12 12 25 25 25 1 1 8 8 25 25 7 7 26 26 27 27 11 11 14 14 10 10 14 14 10 10 11 11 1 1 9 9 7 7 18 18 7 7 17 17 10 10 19 19 10 10 10 16 16 16 3 3 9 9 14 14 20 20 14 14 14 16 16 16 5 5 12 12 12 12 28 28 17 17 35 35 18 18 36 36 1 1 1 1 1 3 3 4 4 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 7 7 7 10 10 14 14 16 16 17 17 23 23 24 24 24 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 12 25 9 13 9 15 13 15 12 21 21 22 40 41 42 11 26 27 11 26 27 11 26 27 17 18 17 18 17 18 2 9 2 9 2 9 1 13 1 13 2 8 2 8 3 15 3 15 16 19 16 19 5 21 5 21 22 28 22 28 4 15 4 15 29 30 31 29 30 31 16 20 16 20 4 13 4 13 32 33 34 32 33 34 23 35 23 35 23 36 23 36 6 22 6 22 6 21 6 21 56.1065 178.4619 -64.3454 -25.2539 156.1211 -147.6271 31.9696 152.2759 -27.7785 22.7788 -157.1901 179.9976 0.0065 -63.2817 179.9538 63.188 -58.944 -178.6314 59.8596 -179.717 60.5956 -60.9134 58.2034 -61.4841 177.007 146.7598 -33.2524 -90.9511 89.0367 32.0688 -147.9435 -151.5746 31.5918 -30.6573 152.5092 87.0298 -89.8037 -2.2579 176.3267 179.7942 -1.6212 -179.3726 -2.5036 -1.4276 175.4414 -179.7621 0.6453 2.3179 -177.2747 -179.7772 -0.2848 1.5449 -178.9627 0.0188 179.9874 -179.9689 -0.0003 -179.9872 -0.8604 0.0007 179.1275 179.4424 -0.5031 -0.053 -179.9985 41.6194 160.2374 -78.9475 -138.8873 -20.2692 100.5458 -179.2019 0.5946 0.4045 -179.799 179.5782 -0.4764 -0.2189 179.7265 31.0674 147.7002 -90.6438 -149.1352 -32.5024 89.1536 179.9739 -0.0292 0.0048 -179.9982 -0.0056 179.8148 -179.1579 0.6625 179.9993 -0.0097 0.0023 179.9934 -179.9989 0.0101 0.1952 -179.7959 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-06 229 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13450 LenP2D= 42314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.23D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00026 0.00235 0.00243 0.00431 0.00535 0.00851 0.01287 0.01342 0.01479 0.01620 0.01648 0.01765 0.01823 0.01969 0.02037 0.02105 0.02146 0.02150 0.02156 0.02157 0.02158 0.02169 0.02174 0.02202 0.02217 0.02306 0.02462 0.02929 0.04251 0.04636 0.05179 0.06003 0.06635 0.06775 0.07032 0.07189 0.08638 0.09155 0.10009 0.10198 0.10705 0.14922 0.15038 0.15533 0.15902 0.15929 0.15950 0.15977 0.15996 0.16007 0.16011 0.16027 0.16084 0.16101 0.16167 0.16277 0.16447 0.18971 0.21344 0.22128 0.22510 0.23334 0.23722 0.24264 0.24654 0.24688 0.24919 0.25003 0.25034 0.25248 0.25446 0.26106 0.28343 0.28880 0.30699 0.30827 0.31356 0.32270 0.32679 0.33125 0.33475 0.33848 0.34089 0.34143 0.34188 0.34206 0.34207 0.34217 0.34277 0.34292 0.34341 0.34452 0.34675 0.35161 0.35210 0.35910 0.38691 0.41087 0.41942 0.42422 0.43307 0.43906 0.45862 0.45904 0.46352 0.46797 0.46949 0.47940 0.48358 0.50395 0.51298 0.51679 0.52191 0.52779 0.53424 0.53437 0.54605 0.56683 0.92103 RFO step: Lambda=-5.26292707D-09. 1 2 0.00060684 0.00000049 0.00000047 0.00000000 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 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 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 2.80568 2.65379 2.39057 2.63821 1.87291 2.65322 1.86835 2.66610 1.86870 2.65124 2.76756 2.90908 2.86384 2.11118 2.90462 2.08607 2.09372 2.71625 2.80535 2.70307 2.66908 2.69537 2.66817 2.67846 2.85970 2.68136 2.68968 2.87384 2.65539 2.66654 2.06706 2.09230 2.08141 2.08169 2.09486 2.08941 2.09455 2.66999 2.06441 2.68089 2.06559 2.09275 2.07843 2.09281 2.02310 1.93434 1.94508 1.95572 2.04981 1.89399 1.88253 1.85104 1.98879 1.90302 1.93880 1.93970 1.95112 1.89171 1.89608 1.91003 1.87379 2.09363 2.03367 2.15316 2.13168 1.99846 2.15295 2.09174 2.19302 1.99808 2.10207 2.12466 2.05577 2.04041 2.12585 2.11687 2.04700 2.09823 2.13785 2.05067 2.08863 2.14388 2.00467 2.12890 2.14950 2.14850 2.01692 2.11765 2.12863 2.06331 2.09110 1.94133 1.93203 1.92839 1.87101 1.87358 1.91576 1.94922 1.97489 1.96492 1.82218 1.88940 1.85455 2.08772 2.09590 2.09957 2.07577 2.08717 2.12024 2.00736 2.17500 2.10083 1.94334 1.83408 1.94372 1.91453 1.91243 1.91428 0.88831 3.05072 -1.15410 -0.32473 2.83110 -3.06162 0.06509 -3.13275 -0.00656 -0.10341 3.05422 3.13904 -0.00527 -1.06651 -3.13805 1.07370 -1.04360 3.11778 1.05597 -3.14111 1.02027 -1.04154 0.96519 -1.15662 3.06476 2.75383 -0.42840 -1.42542 1.67553 0.73223 -2.45001 -2.52008 0.64819 -0.36643 2.80184 1.67441 -1.44050 -0.10790 3.01819 3.11048 -0.04663 3.09387 -0.07620 -0.13000 2.98312 -3.12714 0.02970 0.09411 -3.03224 -3.13657 -0.00604 0.01945 -3.13320 -0.02535 3.09931 -3.12787 -0.00321 -3.10016 0.05969 0.00183 -3.12151 -3.13011 0.02709 0.02248 -3.10351 1.57860 -2.62638 -0.50043 -1.57453 0.50367 2.62962 -3.11350 0.02390 0.01240 -3.13338 3.11574 -0.04254 -0.02152 3.10338 0.85833 2.90842 -1.27157 -2.28769 -0.23760 1.86560 3.12673 -0.01488 0.00087 -3.14075 0.00185 -3.13527 3.12490 -0.01222 -3.14124 0.00294 0.00038 -3.13862 3.14017 -0.00427 -0.00597 3.13277 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00003 0.00007 -0.00010 0.00002 -0.00005 0.00002 -0.00001 -0.00008 0.00008 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00009 0.00008 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00006 -0.00003 -0.00004 0.00005 0.00009 0.00003 -0.00001 -0.00006 -0.00058 -0.00054 -0.00006 -0.00003 0.00005 0.00004 0.00005 0.00015 0.00017 0.00018 0.00019 0.00020 0.00022 0.00014 0.00016 0.00018 -0.00033 -0.00038 -0.00032 -0.00037 -0.00031 -0.00037 -0.00022 -0.00018 -0.00030 -0.00025 -0.00030 -0.00026 0.00001 -0.00009 0.00005 -0.00004 0.00016 0.00011 0.00012 0.00007 0.00003 0.00009 0.00007 0.00013 -0.00012 -0.00002 -0.00004 0.00007 -0.00002 -0.00006 0.00004 -0.00001 0.00008 0.00007 0.00003 0.00001 0.00003 0.00008 -0.00008 -0.00003 0.00213 0.00204 0.00202 0.00225 0.00215 0.00213 0.00001 -0.00003 -0.00005 -0.00009 0.00002 -0.00003 0.00006 0.00001 0.00060 0.00061 0.00060 0.00055 0.00056 0.00055 -0.00005 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 2.80574 2.65378 2.39057 2.63820 1.87290 2.65322 1.86836 2.66610 1.86871 2.65123 2.76758 2.90906 2.86381 2.11118 2.90462 2.08607 2.09372 2.71626 2.80536 2.70306 2.66909 2.69535 2.66819 2.67848 2.85969 2.68136 2.68966 2.87383 2.65540 2.66652 2.06707 2.09230 2.08144 2.08167 2.09487 2.08940 2.09455 2.66998 2.06441 2.68091 2.06559 2.09275 2.07842 2.09281 2.02310 1.93436 1.94510 1.95570 2.04982 1.89403 1.88249 1.85103 1.98877 1.90301 1.93885 1.93975 1.95103 1.89176 1.89608 1.91001 1.87379 2.09364 2.03367 2.15314 2.13168 1.99850 2.15291 2.09172 2.19302 1.99810 2.10211 2.12461 2.05577 2.04044 2.12593 2.11677 2.04702 2.09818 2.13788 2.05066 2.08855 2.14396 2.00466 2.12892 2.14949 2.14849 2.01694 2.11764 2.12863 2.06331 2.09110 1.94134 1.93205 1.92839 1.87092 1.87366 1.91573 1.94920 1.97493 1.96491 1.82218 1.88942 1.85452 2.08773 2.09589 2.09957 2.07577 2.08718 2.12023 2.00736 2.17500 2.10082 1.94334 1.83408 1.94370 1.91454 1.91244 1.91429 0.88827 3.05066 -1.15413 -0.32477 2.83115 -3.06154 0.06511 -3.13277 -0.00662 -0.10399 3.05369 3.13899 -0.00530 -1.06646 -3.13800 1.07375 -1.04345 3.11794 1.05615 -3.14092 1.02047 -1.04132 0.96533 -1.15646 3.06494 2.75350 -0.42879 -1.42574 1.67516 0.73191 -2.45038 -2.52031 0.64801 -0.36673 2.80159 1.67411 -1.44076 -0.10789 3.01810 3.11053 -0.04667 3.09403 -0.07609 -0.12988 2.98319 -3.12712 0.02979 0.09418 -3.03211 -3.13670 -0.00605 0.01942 -3.13312 -0.02536 3.09924 -3.12783 -0.00322 -3.10007 0.05976 0.00186 -3.12149 -3.13008 0.02716 0.02240 -3.10354 1.58073 -2.62435 -0.49842 -1.57228 0.50582 2.63175 -3.11349 0.02387 0.01235 -3.13348 3.11576 -0.04258 -0.02146 3.10339 0.85893 2.90902 -1.27097 -2.28714 -0.23704 1.86615 3.12669 -0.01493 0.00086 -3.14075 0.00182 -3.13529 3.12489 -0.01223 -3.14121 0.00295 0.00040 -3.13862 3.14016 -0.00426 -0.00600 3.13277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004466 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.261388e-08 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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 14 15 15 17 18 18 19 19 19 20 20 20 21 21 22 22 24 24 24 7 10 11 14 37 16 38 17 39 23 24 8 12 25 11 26 27 10 11 14 13 17 18 16 19 15 16 20 21 22 28 29 30 31 32 33 34 23 35 23 36 40 41 42 1.4847 1.4043 1.265 1.3961 0.9911 1.404 0.9887 1.4108 0.9889 1.403 1.4645 1.5394 1.5155 1.1172 1.5371 1.1039 1.1079 1.4374 1.4845 1.4304 1.4124 1.4263 1.4119 1.4174 1.5133 1.4189 1.4233 1.5208 1.4052 1.4111 1.0938 1.1072 1.1014 1.1016 1.1086 1.1057 1.1084 1.4129 1.0924 1.4187 1.0931 1.1074 1.0999 1.1075 -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 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 7 14 16 17 23 1 1 1 8 8 12 7 7 7 11 11 26 10 10 11 1 1 9 2 2 8 7 7 17 10 10 16 3 3 9 14 14 16 4 4 13 5 5 12 12 12 22 13 13 13 29 29 30 15 15 15 32 32 33 17 17 23 18 18 23 6 6 21 6 6 6 40 40 41 1 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 10 37 38 39 24 8 12 25 12 25 25 11 26 27 26 27 27 11 14 14 9 13 13 8 9 9 17 18 18 16 19 19 9 15 15 16 20 20 13 15 15 12 21 21 22 28 28 29 30 31 30 31 31 32 33 34 33 34 34 23 35 35 23 36 36 21 22 22 40 41 42 41 42 42 115.9152 110.8296 111.4449 112.0545 117.4456 108.5174 107.861 106.0568 113.9495 109.0352 111.0849 111.1366 111.7911 108.3871 108.6371 109.4369 107.36 119.9559 116.5205 123.3667 122.1363 114.5033 123.355 119.848 125.6508 114.4814 120.4398 121.734 117.787 116.9069 121.8024 121.2876 117.2844 120.2199 122.49 117.4947 119.6695 122.8353 114.8593 121.9769 123.1575 123.1 115.5612 121.3323 121.9616 118.2191 119.8111 111.2298 110.6971 110.4885 107.201 107.348 109.7649 111.6822 113.1527 112.5816 104.4031 108.2546 106.2578 119.6173 120.0865 120.2962 118.9326 119.5862 121.4807 115.013 124.6182 120.3686 111.3452 105.0853 111.3668 109.6947 109.5742 109.6803 -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 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 10 10 10 7 7 37 37 38 38 39 39 24 24 23 23 23 1 1 1 12 12 12 25 25 25 1 1 8 8 25 25 7 7 26 26 27 27 11 11 14 14 10 10 14 14 10 10 11 11 1 1 9 9 7 7 18 18 7 7 17 17 10 10 19 19 10 10 10 16 16 16 3 3 9 9 14 14 20 20 14 14 14 16 16 16 5 5 12 12 12 12 28 28 17 17 35 35 18 18 36 1 1 1 1 1 3 3 4 4 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 7 7 7 10 10 14 14 16 16 17 17 23 23 24 24 24 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 12 25 9 13 9 15 13 15 12 21 21 22 40 41 42 11 26 27 11 26 27 11 26 27 17 18 17 18 17 18 2 9 2 9 2 9 1 13 1 13 2 8 2 8 3 15 3 15 16 19 16 19 5 21 5 21 22 28 22 28 4 15 4 15 29 30 31 29 30 31 16 20 16 20 4 13 4 13 32 33 34 32 33 34 23 35 23 35 23 36 23 36 6 22 6 22 6 21 6 50.8964 174.7934 -66.1248 -18.6056 162.2102 -175.418 3.7291 -179.4936 -0.3758 -5.9248 174.9942 179.8539 -0.3017 -61.1064 -179.7968 61.5187 -59.7938 178.6355 60.5026 -179.9723 58.457 -59.6758 55.3012 -66.2695 175.5977 157.7828 -24.5458 -81.6706 96.0009 41.9535 -140.3751 -144.3901 37.1383 -20.9949 160.5334 95.9369 -82.5347 -6.1819 172.9293 178.2172 -2.6715 177.2654 -4.366 -7.4484 170.9202 -179.1722 1.7016 5.3919 -173.7344 -179.7124 -0.346 1.1146 -179.5189 -1.4522 177.5773 -179.2137 -0.1842 -177.6259 3.4201 0.1048 -178.8491 -179.3421 1.5519 1.288 -177.8181 90.4471 -150.4806 -28.6727 -90.214 28.8583 150.6662 -178.3907 1.3692 0.7107 -179.5295 178.5187 -2.4375 -1.233 177.8108 49.1788 166.64 -72.8556 -131.0747 -13.6136 106.8908 179.1487 -0.8528 0.0499 -179.9516 0.1061 -179.638 179.0438 -0.7003 -179.9798 0.1686 0.0218 -179.8298 179.9186 -0.2448 -0.3423 -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 0 312.1889999999998 AuxInfo=1/0/N:20,19,24,22,18,21,8,15,13,23,12,17,11,7,9,16,14,10,5,2,4,3,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:42OO1OOOOCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s1s9;s2s8s9;s7;s10;s3s9;s14;s4s13s15;s5s12;s12;s13;s15;s17;s18;s6s21s22;s6;s7;s8;s8;s18;s19;s19;s19;s20;s20;s20;s21;s22;s3;s4;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102583 0.000000 4.850656 2.585751 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3.447599 2.178761 4.039323 4.853204 4.938235 5.642448 5.001776 8.420021 9.010586 7.234054 11.488035 11.902091 11.814403 0.000000 4.782604 7.934380 9.414584 8.768475 5.326087 2.795384 4.726799 5.521384 7.065215 6.109971 6.887183 3.449028 6.667746 8.390397 8.852972 8.049182 3.917476 2.170014 6.125222 10.351504 3.455153 1.093063 2.197040 2.590561 5.522091 5.849963 5.117988 2.494573 5.845278 7.030682 5.375046 10.958571 10.775407 10.722754 4.362675 0.000000 5.697553 3.657416 0.991099 4.884048 8.225887 11.728804 6.031892 5.380339 3.256083 4.415582 3.870668 7.523974 4.707585 1.978722 2.481817 3.891087 8.429013 8.241555 6.198655 2.348115 9.793214 9.637436 10.334917 12.493892 5.938970 5.971330 5.738187 7.824111 6.675952 6.538064 6.784105 2.070593 3.431460 2.371168 10.533999 10.261698 0.000000 5.586129 6.918193 4.909825 0.988689 9.565170 11.820572 6.817597 7.090543 4.731752 4.396292 6.199758 8.004093 3.231657 3.937516 2.535569 1.990936 9.246398 8.145006 3.781283 2.504518 10.410501 9.440719 10.497234 12.206274 6.846617 8.105054 7.232993 7.355869 4.139674 3.369521 4.778695 3.377702 1.840925 3.072029 11.353678 9.717071 4.685092 0.000000 3.900176 4.368674 6.370913 8.132900 0.988876 5.602587 2.502526 2.973020 4.654769 4.675418 3.857240 2.578421 5.904751 5.909049 6.940469 6.906296 2.004011 3.971346 6.441212 8.283803 3.235174 4.733110 4.430962 6.873028 2.016770 2.539750 3.855920 4.694400 7.023563 7.249711 5.767769 8.294731 8.991618 8.878049 3.556202 5.810770 7.325104 8.829562 0.000000 6.978894 9.559141 11.379726 11.131675 6.372221 2.133531 6.622860 7.189488 9.113169 8.317867 8.676493 5.197366 8.995373 10.484103 11.078380 10.364671 5.114442 4.220691 8.510775 12.578248 4.085802 2.871927 2.773912 1.107438 7.368690 7.223725 6.743715 4.758033 8.205227 9.414563 7.748083 13.149641 13.067365 12.897446 4.534995 2.386854 12.271820 12.069744 7.102413 0.000000 8.109798 10.719320 12.614561 12.331692 6.799145 2.047673 7.633622 8.351812 10.317627 9.501003 9.857132 6.127537 10.177138 11.717035 12.320537 11.580899 5.706619 5.362553 9.621470 13.838119 4.422441 3.959654 3.327153 1.099856 8.190309 8.274135 8.083236 6.058099 9.437672 10.446014 8.736567 14.341342 14.300260 14.251979 4.505624 3.684329 13.530617 13.290426 7.649179 1.804734 0.000000 6.857084 9.982328 11.587589 10.793384 6.382306 2.133821 6.643990 7.557008 9.214199 8.233954 8.980748 5.203149 8.743437 10.564678 11.016115 10.153399 5.119242 4.225068 8.039162 12.523170 4.089505 2.873982 2.777176 1.107468 7.223299 7.699891 7.292019 4.755423 7.830612 8.807479 7.153453 13.082676 12.895444 12.972281 4.537748 2.381112 12.456983 11.767690 7.091782 1.809611 1.804599 0.000000 0.5031610 0.1107716 0.0949215 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13315 LenP2D= 41731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.57D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.13202651663 -1146.28371306522 -0.151686548589 -1146.42656153472 -0.142848469502 -1143.44752802863 2.979033506093 -1146.23402564478 -2.786497616154 -1146.55393965354 -0.319914008761 -1146.56931553189 -0.015375878346 -1146.57175735396 -0.002441822071 -1146.57232949052 -0.000572136561 -1146.57233742094 -0.000007930421 -1146.57233928170 -0.000001860755 -1146.57243824225 -0.000098960553 -1146.57243860650 -0.000000364254 -1146.57243849752 0.000000108982 -1146.57243872789 -0.000000230371 -1146.57243873526 -0.000000007369 -1146.57243873580 -0.000000000532 -1146.57243873586 -0.000000000061 -1146.57243873586 0.000000000000 -1146.57243874 19 1.143110935268e+03 -6.772646178298e+03 2.437019188164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741511609. IVT= 252130 IEndB= 252130 NGot= 2818572288 MDV= 2087687508 LenX= 2087687508 LenY= 2087610891 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29532825e+00 -1.46268324e+00 -1.16362160e+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 8 8 8 8 8 8 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 1 1 1 1 -0.006014646 -0.016891719 -0.006648747 0.011934637 0.058585296 -0.009480199 -0.006377314 0.027256159 -0.000287642 -0.004025016 -0.029106328 0.007748285 -0.008379271 0.019454779 0.027275165 -0.027432941 0.012536163 0.018268311 -0.029945419 0.009285652 -0.000497040 0.003154508 -0.000824467 0.007069916 -0.021828541 0.030424817 0.000691993 0.024593294 -0.014851952 0.002205903 0.000485322 -0.034613631 0.002742702 0.026072937 -0.010198993 -0.008757825 -0.008466948 -0.026455843 0.003497486 0.004830760 -0.022653212 0.000362727 0.016278752 0.004414215 0.003976617 -0.013781591 0.021607093 -0.008841968 -0.012760890 -0.013781531 -0.015462107 -0.004011692 0.001163481 -0.003183265 -0.003747893 -0.007783668 -0.004336076 0.004666777 0.000968139 0.003283128 -0.011357276 0.008567003 0.013287547 0.015965125 -0.010147879 -0.014804275 0.012430872 -0.005769486 -0.006006642 -0.017635579 -0.007679309 -0.005992884 0.004157109 0.006881954 0.008516223 -0.003693051 0.005673368 -0.002020305 -0.006151240 -0.003197568 -0.004512779 0.006331368 -0.001584932 0.000300338 -0.007297840 0.001519937 0.000329410 0.006695215 -0.001246526 0.002254654 -0.005282500 -0.003553445 0.005491188 0.002106482 0.006205308 0.000395375 0.003236554 -0.005703230 0.002770006 0.009320070 -0.000691182 -0.007171513 -0.002642672 0.002473102 0.002573068 -0.005694199 -0.002639251 -0.001851331 0.016780468 0.000571868 -0.004888410 0.016470359 -0.001514963 -0.003153566 0.014756422 0.008039170 0.001238441 0.005169336 -0.000826679 -0.007570702 -0.004954292 0.002507254 0.003557387 0.006044445 -0.006418966 -0.002368594 0.058585296 0.012617786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.60805133461 -1146.60807008594 -0.000018751330 -1146.60806996167 0.000000124272 -1146.60807013444 -0.000000172767 -1146.60807013604 -0.000000001602 -1146.60807013935 -0.000000003313 -1146.60807013938 -0.000000000023 -1146.60807013942 -0.000000000043 -1146.60807014 8 1.141255820867e+03 -6.691913417500e+03 2.397869304798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741511609. IVT= 252130 IEndB= 252130 NGot= 2818572288 MDV= 2087687508 LenX= 2087687508 LenY= 2087610891 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811952 -18.805375 -18.803735 -18.794545 -18.791398 -18.739641 -9.988041 -9.987593 -9.984558 -9.983469 -9.980378 -9.971322 -9.965843 -9.950214 -9.936665 -9.933263 -9.922617 -9.919703 -9.916190 -9.910604 -9.909363 -9.902787 -9.898299 -9.886205 -0.991882 -0.987749 -0.985596 -0.971749 -0.967097 -0.934556 -0.795789 -0.780337 -0.743070 -0.728965 -0.712288 -0.685561 -0.675530 -0.661889 -0.639062 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0.332181 0.336383 0.342907 0.347143 0.350183 0.354649 0.359106 0.368458 0.373274 0.385452 0.391780 0.394056 0.401628 0.406885 0.409590 0.415973 0.417579 0.425042 0.429564 0.432959 0.434473 0.443361 0.455641 0.459829 0.465271 0.472944 0.482895 0.490625 0.499858 0.515779 0.529287 0.537113 0.544146 0.551712 0.564445 0.569198 0.586088 0.587780 0.599379 0.611057 0.624665 0.653124 0.658948 0.664953 0.692267 0.699574 0.714724 0.722691 0.729420 0.738099 0.750355 0.758655 0.781713 0.790407 0.805372 0.806069 0.822756 0.837855 0.849095 0.860895 0.864556 0.872983 0.893122 0.900188 0.910569 0.921070 0.931018 0.940684 0.947153 0.949258 0.978698 0.990818 1.005055 1.011056 1.016453 1.032819 1.037244 1.044441 1.046648 1.061797 1.081897 1.088445 1.094568 1.104860 1.117988 1.133522 1.145328 1.158743 1.165961 1.177978 1.188488 1.197223 1.221284 1.230259 1.261068 1.281111 1.289832 1.299688 1.348447 1.363406 1.393696 1.464770 1.662212 1.705725 1.712502 1.745778 1.799424 1.846548 22.258729 22.352777 22.511940 22.516959 22.529777 22.553309 22.581816 22.585565 22.592786 22.605265 22.638386 22.657718 22.680750 22.697657 22.717588 22.725739 22.788568 22.812999 41.488803 41.515684 41.518120 41.562047 41.565107 41.580768 29.116523 29.115446 29.116114 29.116784 29.116471 29.116888 15.955466 15.955624 15.958763 15.956031 15.954458 15.956215 15.957152 15.958338 15.956216 15.954040 15.952318 15.953382 15.953173 15.953840 15.954415 15.954401 15.952977 15.955950 2.548984 2.546396 2.508332 2.571678 2.545129 2.637792 1.640633 1.630797 1.597924 1.619682 1.677689 1.622335 1.742199 1.609122 1.629224 1.649847 1.654743 1.725350 1.610374 1.707590 1.674335 1.631354 1.606543 1.608390 1.606851 1.622681 1.542695 1.453270 1.524493 1.499051 1.017849 1.597240 1.162414 1.342246 1.250810 1.241156 1.259035 1.216336 1.432701 1.647257 1.703403 1.410992 1.534663 1.891935 1.716527 1.736876 1.603194 1.837001 1.461300 1.673855 1.603240 2.271993 2.060729 1.755213 2.103775 2.099086 1.570019 2.023701 1.775121 1.646583 1.722515 1.915617 2.207058 2.015976 1.679084 1.525272 1.818631 1.622034 1.774727 1.792259 1.667681 1.959432 1.985927 1.494565 1.339835 1.562785 1.601273 1.604730 1.692515 1.247672 1.264852 1.410387 1.595145 1.582478 1.650427 1.810282 1.401128 1.338077 1.348433 1.485005 1.345901 1.280461 1.756353 1.894222 1.931718 1.637010 1.498707 1.763013 1.429827 1.684380 1.744363 1.961212 1.125053 1.725310 1.785411 1.157990 1.477023 1.975573 1.321253 1.617861 1.561542 1.756392 1.689415 1.753573 1.896036 1.567028 1.611132 1.628149 1.609042 1.482577 1.594426 1.832037 1.536271 1.946808 1.585957 2.074837 1.886002 2.019423 1.843495 2.097147 2.305414 1.984706 2.243750 2.374217 2.061133 1.743706 2.327902 2.198383 1.847608 1.828328 1.886635 2.157749 1.927683 1.777689 2.059171 1.944286 1.998853 1.721316 2.900627 1.993667 1.729201 2.063587 1.993212 1.955843 2.402964 2.733767 3.059081 2.233478 2.444688 2.799931 3.088493 2.202574 2.478411 2.303118 2.400993 2.478200 2.561866 2.497807 2.497929 2.403281 2.451126 2.598002 2.498774 2.752193 2.504268 2.515178 2.553886 2.815498 2.419782 2.955933 2.872726 2.898098 2.684231 2.784721 2.633430 2.936216 2.710497 2.857212 2.939406 2.860420 2.773410 2.685690 2.825787 2.829805 2.917295 2.861096 2.557743 2.645287 2.597915 2.770819 2.810230 2.924694 2.829454 2.826229 2.877865 2.845229 3.000456 2.814834 2.927862 2.982450 2.861090 2.933465 2.844088 2.994035 2.806261 2.816150 2.969446 2.750233 2.762159 3.016645 2.876235 2.964846 5.046337 5.123862 5.133432 5.093085 5.350456 5.459041 57.411656 57.408225 57.395031 57.412215 57.409272 57.409914 57.404529 57.405058 57.406076 57.403684 57.393743 57.384225 57.395277 57.392250 57.398714 57.398470 57.383991 57.387921 105.846804 105.845436 105.845137 105.842504 105.843020 105.840652 1.141255820867D+03 PT23914.800S Tue Sep 5 17:50:30 2017 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 O O O O O O 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 H H H H -0.240774 -0.160648 -0.359571 -0.390845 -0.396487 -0.235363 -0.216605 -0.536244 0.042025 0.137454 0.068866 0.296168 0.192965 0.011878 0.068362 -0.017235 0.105271 -0.382326 -0.813312 -0.893366 -0.506767 -0.416294 0.392890 -0.563408 0.236263 0.247588 0.276141 0.256203 0.239052 0.249785 0.239939 0.253815 0.243452 0.248500 0.272795 0.249354 0.368098 0.372186 0.362126 0.222879 0.250900 0.224292 0.00000 -18.73964 -9.98804 -9.98759 -9.98456 -9.98347 -9.98038 -9.97132 -9.96584 -9.95021 -9.93666 -9.93326 -9.92262 -9.91970 -9.91619 -9.91060 -9.90936 -9.90279 -9.89830 -9.88621 -0.99188 -0.98775 -0.98560 -0.97175 -0.96710 -0.93456 -0.79579 -0.78034 -0.74307 -0.72896 -0.71229 -0.68556 -0.67553 -0.66189 -0.63906 -0.62481 -0.59519 -0.59049 -0.55772 -0.55743 -0.54891 -0.51345 -0.50559 -0.49920 -0.49272 -0.46185 -0.45553 -0.44363 -0.43623 -0.42620 -0.41900 -0.41650 -0.41191 -0.39732 -0.38894 -0.38797 -0.38341 -0.38128 -0.37238 -0.36458 -0.36143 -0.35706 -0.35399 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81195 -18.80537 -18.80374 -18.79454 -18.79140 -18.73964 -9.98804 -9.98759 -9.98456 -9.98347 -9.98038 -9.97132 -9.96584 -9.95021 -9.93666 -9.93326 -9.92262 -9.91970 -9.91619 -9.91060 -9.90936 -9.90279 -9.89830 -9.88621 -0.99188 -0.98775 -0.98560 -0.97175 -0.96710 -0.93456 -0.79579 -0.78034 -0.74307 -0.72896 -0.71229 -0.68556 -0.67553 -0.66189 -0.63906 -0.62481 -0.59519 -0.59049 -0.55772 -0.55743 -0.54891 -0.51345 -0.50559 -0.49920 -0.49272 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 1.13234 0.85930 0.94288 0.93104 0.99821 1.13602 1.29115 0.21142 0.32151 0.45797 1.13255 0.85912 0.97907 0.86345 1.32303 1.07228 0.96500 0.40799 0.23240 0.35126 1.13234 0.85936 0.95531 0.89671 1.03726 1.11662 1.29290 0.22216 0.33880 0.50976 1.13230 0.85943 0.94931 0.89626 1.03315 1.11770 1.30469 0.21890 0.36578 0.52214 1.13231 0.85944 0.94841 0.90076 1.07871 1.15248 1.22250 0.27704 0.39899 0.44797 1.13233 0.85936 0.94557 0.90213 1.03909 1.16543 1.22458 0.25641 0.34083 0.39825 1.17443 0.81396 0.73666 0.64481 0.86503 0.75843 0.92652 0.06383 0.04366 0.14427 1.17425 0.81405 0.72500 0.65570 0.87998 0.90982 0.90155 0.10831 0.19143 0.17690 1.17420 0.81391 0.73797 0.43419 0.89188 0.89579 0.86842 -0.08555 -0.11549 0.28301 1.17442 0.81370 0.76671 0.39469 0.76329 0.96102 0.80984 -0.00508 0.01479 0.18619 1.17459 0.81380 0.78373 0.33657 0.90689 0.86745 0.69788 0.09711 0.06456 0.17150 1.17425 0.81395 0.73980 0.41547 0.87348 0.89102 0.86783 -0.13997 -0.01491 0.06724 1.17425 0.81394 0.74345 0.41285 0.88967 0.90644 0.83020 -0.10951 -0.06025 0.23078 1.17444 0.81377 0.76603 0.42275 0.92275 0.80287 0.80143 0.04215 0.07035 0.18465 1.17420 0.81406 0.73238 0.38449 0.87410 0.89248 0.87443 -0.05588 -0.06939 0.27898 1.17446 0.81378 0.76903 0.39717 0.91662 0.80249 0.80528 0.06275 0.05448 0.20552 1.17445 0.81387 0.76784 0.36940 0.95458 0.77979 0.79461 0.00902 0.09940 0.14025 1.17438 0.81396 0.74918 0.58024 0.93384 0.86257 0.81590 0.08334 0.15593 0.19837 1.17416 0.81432 0.72153 0.72513 0.93640 0.87415 0.92801 0.21931 0.16979 0.23610 1.17417 0.81433 0.71571 0.75670 0.87923 0.92207 0.93148 0.14446 0.26961 0.23099 1.17426 0.81408 0.74220 0.57002 0.91559 0.88123 0.85983 0.15080 0.18027 0.20697 1.17428 0.81413 0.74120 0.53494 0.90455 0.88445 0.85848 0.03087 0.20532 0.23343 1.17448 0.81401 0.77685 0.31872 0.76597 0.89492 0.86389 -0.03385 -0.00333 0.07057 1.17435 0.81432 0.74841 0.68645 0.93892 0.81884 0.87738 0.21379 0.11811 0.14656 0.51438 0.28185 0.50635 0.23682 0.50380 0.23648 0.51265 0.22523 0.50686 0.25892 0.50788 0.24479 0.50717 0.24475 0.50652 0.24773 0.51319 0.27673 0.50561 0.23386 0.50647 0.21948 0.51541 0.24441 0.48526 0.14854 0.48435 0.16829 0.48517 0.15891 0.51180 0.26716 0.51302 0.24160 0.51183 0.26734 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 O O O O O O 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 H H H H -0.281835 -0.186133 -0.361211 -0.399675 -0.418595 -0.263974 -0.171606 -0.536997 0.101682 0.120428 0.085920 0.311856 0.168182 -0.001186 0.100147 -0.001582 0.096784 -0.367707 -0.798896 -0.838743 -0.495241 -0.381657 0.357774 -0.537118 0.203772 0.256829 0.259714 0.262118 0.234221 0.247330 0.248082 0.245747 0.210073 0.260536 0.274051 0.240178 0.366194 0.347359 0.355923 0.221039 0.245381 0.220836 0.00000 1.66462848e+00 -1.86320333e+00 -4.36776474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2311 -4.7358 -1.1102 6.4469 -95.0034 -154.4921 -139.3059 3.9671 11.1158 5.9926 34.5970 -24.8916 -9.7054 3.9671 11.1158 5.9926 252.9595 -56.7017 8.2646 -43.4648 -107.5193 -62.8752 -4.0788 1.2273 6.4213 -12.0136 -8756.0996 -2558.4226 -467.9624 410.0737 327.8502 -44.1624 -26.9304 -0.9028 -61.4789 -2162.1726 -1974.1842 -460.4799 65.0124 56.7906 36.2091 0 -1146.6080701 8.159E-9 6.595E-6 25.7220328,-18.5063087,-7.2157242,2.9494241,8.2643431,4.4553533 C01 [X(C18H18O6)] 1.6646285 -1.8632033 -0.4367765 @ 0.000013668 -0.000019026 0.000004369 -0.000006613 -0.000003588 0.000001289 0.000004396 -0.000007001 0.000002534 -0.000001846 0.000013785 0.000001356 -0.000002443 -0.000011312 -0.000007538 0.000010070 -0.000006143 -0.000000774 -0.000019791 0.000015856 0.000002951 0.000000531 -0.000005339 -0.000002923 0.000000771 -0.000003999 0.000002496 -0.000018252 0.000007298 -0.000002512 0.000005231 0.000013036 -0.000000231 0.000005094 0.000007999 0.000002506 0.000006474 0.000000631 0.000003748 -0.000001355 0.000004023 0.000005334 0.000002815 0.000001877 0.000004451 0.000002925 -0.000023781 -0.000007633 0.000005164 0.000010778 0.000011739 -0.000005189 -0.000003172 -0.000005021 0.000013605 0.000010188 -0.000010082 -0.000006910 0.000000746 -0.000011978 -0.000002497 -0.000010066 -0.000005044 0.000012391 -0.000003027 -0.000006135 -0.000017017 0.000002942 0.000005306 -0.000001846 0.000003096 -0.000001888 0.000001744 0.000000289 -0.000000686 -0.000005192 -0.000001062 0.000008520 0.000000696 0.000004438 0.000001196 0.000002454 -0.000000411 -0.000000318 -0.000003546 0.000001708 -0.000002714 -0.000001802 -0.000002497 0.000001432 -0.000001264 -0.000003997 -0.000003740 0.000002368 0.000003021 0.000005531 0.000001746 0.000006521 0.000003611 -0.000001827 0.000005173 0.000001209 0.000000135 -0.000002276 0.000002276 -0.000001343 -0.000000644 -0.000001280 -0.000000458 0.000004175 0.000003803 0.000003183 -0.000000215 -0.000004377 0.000000380 -0.000003783 0.000005627 0.000001486 -0.000001490 -0.000002019 0.000000710 -0.000002131 -0.000001967 0.000001157 -0.000002619 -0.000002424 312.1889999999998 AuxInfo=1/0/N:20,19,24,22,18,21,8,15,13,23,12,17,11,7,9,16,14,10,5,2,4,3,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:42OO1OOOOCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s1s9;s2s8s9;s7;s10;s3s9;s14;s4s13s15;s5s12;s12;s13;s15;s17;s18;s6s21s22;s6;s7;s8;s8;s18;s19;s19;s19;s20;s20;s20;s21;s22;s3;s4;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000160396 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:20,19,24,22,18,21,8,15,13,23,12,17,11,7,9,16,14,10,5,2,4,3,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:42OO1OOOOCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s1s9;s2s8s9;s7;s10;s3s9;s14;s4s13s15;s5s12;s12;s13;s15;s17;s18;s6s21s22;s6;s7;s8;s8;s18;s19;s19;s19;s20;s20;s20;s21;s22;s3;s4;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13720.inp" -scrdir="/scratch/" chk=000160396-Freq.chk nprocshared=12 mem=21GB #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 000160396 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 16 16 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000115 0.000024 0.132491 0.026691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.394266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2006.1801793767 276 648 276 87 87 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 42 42 42 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 0 312.1889999999998 AuxInfo=1/0/N:20,19,24,22,18,21,8,15,13,23,12,17,11,7,9,16,14,10,5,2,4,3,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:42OO1OOOOCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s1s9;s2s8s9;s7;s10;s3s9;s14;s4s13s15;s5s12;s12;s13;s15;s17;s18;s6s21s22;s6;s7;s8;s8;s18;s19;s19;s19;s20;s20;s20;s21;s22;s3;s4;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190508 0.000000 4.897508 2.711820 0.000000 4.746042 6.582894 4.909590 0.000000 4.354934 5.153277 7.260065 8.817210 0.000000 6.419808 8.834787 10.791129 10.886459 4.754098 0.000000 1.484703 3.638036 5.107862 6.047468 2.967369 5.758690 0.000000 2.454776 2.428652 4.409426 6.449845 3.500627 6.498895 1.539420 0.000000 2.487096 2.448118 2.413696 4.247227 5.438504 8.530295 2.850231 2.541165 0.000000 1.404323 3.715658 3.706856 3.663832 5.324861 7.811626 2.449270 2.845136 1.437376 0.000000 2.930307 1.265037 2.889218 5.724192 4.617308 7.999923 2.537480 1.537057 1.484528 2.529991 0.000000 2.425125 4.911083 6.595697 7.154815 2.494542 4.244813 1.515479 2.561354 4.320733 3.724947 3.909305 0.000000 2.369034 4.945671 4.250818 2.377698 6.525233 8.625082 3.696992 4.241987 2.508672 1.412414 3.845949 4.783855 0.000000 3.750273 3.016613 1.396079 3.736702 6.754674 9.949435 4.262509 3.891266 1.430403 2.438896 2.566258 5.739387 2.854988 0.000000 4.238190 4.432010 2.440579 2.472590 7.759610 10.644654 5.108894 5.022277 2.497959 2.836036 3.869631 6.511172 2.498313 1.418914 0.000000 3.662046 5.188481 3.716908 1.404026 7.627486 10.014260 4.842497 5.116950 2.844948 2.411596 4.324217 6.073335 1.417380 2.429789 1.423315 0.000000 3.739189 5.486740 7.468002 8.418272 1.410839 3.675308 2.553690 3.344708 5.360392 4.953400 4.707071 1.426328 6.061535 6.765384 7.645993 7.308472 0.000000 2.777560 5.886027 7.364635 7.235149 3.749751 3.756376 2.557571 3.476554 5.006074 4.149582 4.802935 1.411936 4.947187 6.378221 6.965398 6.316567 2.430158 0.000000 2.792365 6.267453 5.764035 2.793740 6.902117 8.256140 4.237790 5.120604 3.896778 2.556899 5.081081 4.926131 1.513289 4.368156 3.881070 2.554771 6.218228 4.757289 0.000000 5.758579 5.404121 2.876824 2.992835 9.145872 12.163526 6.588683 6.397406 3.877376 4.356438 5.105599 8.015121 3.900050 2.542108 1.520770 2.585712 9.116877 8.483036 5.137609 0.000000 4.867013 6.791264 8.831731 9.539278 2.382382 2.375060 3.851746 4.594137 6.685092 6.175776 6.032803 2.468468 7.191767 8.103463 8.938668 8.503792 1.405171 2.815672 7.146550 10.429616 0.000000 4.173272 7.128195 8.750493 8.507447 4.233036 2.498485 3.862097 4.699631 6.408598 5.551853 6.116001 2.468598 6.277147 7.786576 8.364154 7.664924 2.824563 1.411070 5.910346 9.880754 2.456750 0.000000 5.038279 7.513303 9.401289 9.578505 3.689278 1.402977 4.359909 5.150522 7.130232 6.423883 6.632909 2.845141 7.282778 8.548795 9.254135 8.658752 2.435801 2.437343 7.013855 10.771595 1.412896 1.418668 0.000000 7.048558 9.774869 11.589759 11.250235 6.088074 1.464532 6.637693 7.380138 9.276114 8.433999 8.868572 5.148237 9.096738 10.665450 11.245402 10.497606 4.885243 4.296686 8.553798 12.761025 3.716791 2.886976 2.450968 0.000000 2.090455 3.691659 5.031799 6.124371 2.727832 6.243519 1.117187 2.177098 2.977083 2.728763 2.736575 2.182419 3.897351 4.258000 5.104746 4.924482 2.768008 3.395982 4.501071 6.518724 4.140174 4.595286 4.883388 7.245835 0.000000 3.431905 2.550020 4.983291 7.492793 2.997227 6.366208 2.202295 1.103900 3.443766 3.891861 2.160003 2.838955 5.299702 4.702224 5.935995 6.139926 3.143490 3.916631 6.162777 7.242913 4.336160 4.938543 5.101510 7.384167 2.578253 0.000000 2.683552 2.993445 4.819353 6.574722 4.193159 6.377265 2.161800 1.107949 2.984173 3.131765 2.173360 2.797084 4.407485 4.262570 5.295480 5.305377 3.737919 3.287299 5.181861 6.664594 4.785070 4.445867 5.075694 7.089598 3.084183 1.782137 0.000000 2.391520 5.867593 7.013353 6.437804 4.641445 4.661184 2.746379 3.583899 4.651082 3.644310 4.703624 2.156528 4.248671 5.928668 6.361540 5.607680 3.417966 1.093843 3.966986 7.859966 3.909372 2.173080 3.431429 4.961953 3.679343 4.274289 3.226387 0.000000 3.198596 6.692465 6.258671 3.188544 7.398850 8.231550 4.670330 5.425490 4.401398 3.097293 5.501445 5.192333 2.174709 4.887703 4.397236 3.092854 6.557645 4.750043 1.107197 5.603951 7.370300 5.807237 7.047504 8.360557 5.152206 6.492737 5.257097 3.796642 0.000000 3.796989 7.062899 6.234812 2.428789 7.743117 9.128214 5.190564 6.104429 4.637561 3.414831 5.930763 5.896821 2.163650 4.859633 4.101010 2.702817 7.125435 5.755032 1.101435 5.133890 8.043507 6.850234 7.922612 9.399972 5.302491 7.131825 6.234126 4.996884 1.777729 0.000000 2.422694 6.332820 6.231997 3.802092 6.138593 7.346406 3.729183 4.873956 4.124708 2.705299 5.098789 4.192583 2.161134 4.864458 4.617899 3.413826 5.403397 4.020351 1.101583 5.962948 6.257797 5.103126 6.129380 7.690398 3.945904 5.832894 5.016230 3.373763 1.779527 1.802010 0.000000 6.241595 5.366915 2.740590 3.866898 9.211252 12.582496 6.887446 6.652834 4.181328 4.859614 5.256916 8.367256 4.586660 2.802106 2.187999 3.378097 9.349548 8.991447 5.877220 1.108554 10.707981 10.399874 11.181626 13.283209 6.663477 7.383793 7.062222 8.473733 6.466721 5.858645 6.592783 0.000000 6.269433 6.424150 3.957782 2.606164 9.836092 12.682499 7.239600 7.223977 4.690964 4.905286 6.022648 8.610674 4.154062 3.472269 2.203973 2.745616 9.748060 8.991645 5.150679 1.105668 11.028757 10.365058 11.306496 13.218702 7.145927 8.118533 7.480109 8.312363 5.614790 4.917659 6.045045 1.749616 0.000000 6.286089 5.590175 3.045042 3.611806 9.718675 12.619117 7.102417 6.719262 4.313246 4.898765 5.408303 8.510251 4.516778 2.973106 2.199045 3.252249 9.647766 8.911551 5.754288 1.108386 10.942250 10.298392 11.234489 13.168195 7.160460 7.552463 6.846160 8.240411 6.045314 5.831427 6.636780 1.796433 1.771217 0.000000 5.842197 7.402345 9.561680 10.498508 2.582461 2.578180 4.722190 5.370942 7.518846 7.105850 6.767113 3.455639 8.156483 8.920535 9.812804 9.440138 2.169563 3.908101 8.145754 11.281155 1.092438 3.447599 2.178761 4.039323 4.853205 4.938236 5.642449 5.001777 8.420021 9.010585 7.234054 11.488036 11.902091 11.814403 0.000000 4.782604 7.934380 9.414584 8.768475 5.326087 2.795385 4.726800 5.521384 7.065215 6.109971 6.887182 3.449027 6.667745 8.390397 8.852971 8.049183 3.917475 2.170013 6.125221 10.351504 3.455153 1.093063 2.197040 2.590561 5.522092 5.849964 5.117988 2.494572 5.845277 7.030681 5.375045 10.958572 10.775408 10.722753 4.362675 0.000000 5.697553 3.657416 0.991099 4.884048 8.225887 11.728804 6.031891 5.380339 3.256083 4.415582 3.870668 7.523974 4.707584 1.978722 2.481817 3.891086 8.429013 8.241555 6.198656 2.348116 9.793214 9.637436 10.334917 12.493891 5.938970 5.971329 5.738187 7.824111 6.675952 6.538063 6.784105 2.070594 3.431460 2.371168 10.533999 10.261698 0.000000 5.586128 6.918193 4.909826 0.988688 9.565170 11.820572 6.817597 7.090543 4.731751 4.396292 6.199758 8.004093 3.231657 3.937516 2.535569 1.990935 9.246397 8.145006 3.781283 2.504518 10.410501 9.440719 10.497233 12.206274 6.846616 8.105054 7.232993 7.355868 4.139673 3.369521 4.778695 3.377702 1.840926 3.072029 11.353678 9.717070 4.685092 0.000000 3.900177 4.368673 6.370912 8.132900 0.988876 5.602587 2.502525 2.973019 4.654769 4.675418 3.857240 2.578421 5.904751 5.909049 6.940469 6.906296 2.004012 3.971347 6.441212 8.283803 3.235175 4.733111 4.430963 6.873029 2.016770 2.539750 3.855919 4.694400 7.023563 7.249711 5.767769 8.294731 8.991618 8.878049 3.556203 5.810771 7.325104 8.829562 0.000000 6.978894 9.559141 11.379725 11.131675 6.372221 2.133531 6.622860 7.189488 9.113168 8.317867 8.676493 5.197365 8.995372 10.484102 11.078379 10.364671 5.114441 4.220690 8.510775 12.578248 4.085802 2.871926 2.773912 1.107437 7.368690 7.223726 6.743715 4.758033 8.205227 9.414563 7.748082 13.149641 13.067365 12.897445 4.534994 2.386854 12.271819 12.069743 7.102413 0.000000 8.109798 10.719319 12.614561 12.331692 6.799145 2.047672 7.633623 8.351811 10.317626 9.501003 9.857131 6.127536 10.177138 11.717035 12.320536 11.580899 5.706618 5.362552 9.621470 13.838118 4.422441 3.959654 3.327152 1.099855 8.190309 8.274135 8.083235 6.058099 9.437672 10.446014 8.736566 14.341343 14.300260 14.251978 4.505623 3.684329 13.530616 13.290425 7.649180 1.804734 0.000000 6.857084 9.982327 11.587589 10.793384 6.382306 2.133821 6.643990 7.557007 9.214199 8.233954 8.980748 5.203149 8.743436 10.564678 11.016114 10.153399 5.119242 4.225067 8.039161 12.523170 4.089505 2.873981 2.777175 1.107467 7.223299 7.699891 7.292018 4.755422 7.830612 8.807478 7.153453 13.082677 12.895444 12.972281 4.537748 2.381112 12.456982 11.767689 7.091782 1.809610 1.804599 0.000000 C18H18O6 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 0 312.1889999999998 AuxInfo=1/0/N:20,19,24,22,18,21,8,15,13,23,12,17,11,7,9,16,14,10,5,2,4,3,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:42OO1OOOOCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s1s9;s2s8s9;s7;s10;s3s9;s14;s4s13s15;s5s12;s12;s13;s15;s17;s18;s6s21s22;s6;s7;s8;s8;s18;s19;s19;s19;s20;s20;s20;s21;s22;s3;s4;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5031610 0.1107716 0.0949215 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= 16290 NPrTT= 83994 LenC2= 13315 LenP2D= 41731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.57D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.18755550924 -1146.31892270693 -0.131367197694 -1146.39662022720 -0.077697520273 -1143.74998223783 2.646637989374 -1146.33736910125 -2.587386863424 -1146.57389099688 -0.236521895629 -1146.60200189117 -0.028110894291 -1146.60694392908 -0.004942037909 -1146.60798368794 -0.001039758856 -1146.60801011391 -0.000026425971 -1146.60801242731 -0.000002313404 -1146.60803192203 -0.000019494715 -1146.60803210230 -0.000000180271 -1146.60803215656 -0.000000054256 -1146.60803232753 -0.000000170970 -1146.60803234663 -0.000000019100 -1146.60803234746 -0.000000000836 -1146.60803234765 -0.000000000193 -1146.60803234761 0.000000000046 -1146.60803235 19 1.141256051793e+03 -6.691913846711e+03 2.397869583194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741512065. IVT= 252586 IEndB= 252586 NGot= 2818572288 MDV= 2087687052 LenX= 2087687052 LenY= 2087610435 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272087. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 6.04D+02 1.54D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.19D+02 2.43D+00. 126 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 6.23D-01 7.46D-02. 126 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.77D-04 1.71D-03. 97 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.72D-08 2.67D-05. 17 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 6.86D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.82D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 621 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.642 4.588 232.022 -5.998 -6.589 125.228 534.848 1.079 521.616 -7.214 -21.041 220.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3860.600S Tue Sep 5 17:55:59 2017 -18.81195 -18.80537 -18.80374 -18.79454 -18.79139 -18.73964 -9.98804 -9.98759 -9.98456 -9.98346 -9.98038 -9.97132 -9.96584 -9.95021 -9.93667 -9.93326 -9.92261 -9.91970 -9.91618 -9.91060 -9.90936 -9.90278 -9.89830 -9.88621 -0.99188 -0.98775 -0.98559 -0.97175 -0.96709 -0.93455 -0.79579 -0.78033 -0.74307 -0.72896 -0.71229 -0.68556 -0.67553 -0.66189 -0.63906 -0.62480 -0.59519 -0.59048 -0.55772 -0.55743 -0.54891 -0.51345 -0.50559 -0.49920 -0.49272 -0.46185 -0.45552 -0.44363 -0.43622 -0.42620 -0.41900 -0.41650 -0.41191 -0.39732 -0.38894 -0.38797 -0.38341 -0.38128 -0.37237 -0.36458 -0.36143 -0.35706 -0.35399 -0.35112 -0.34553 -0.34370 -0.33792 -0.33189 -0.32596 -0.31689 -0.31244 -0.30895 -0.30404 -0.30092 -0.28788 -0.27890 -0.26468 -0.25081 -0.20915 -0.20317 -0.19641 -0.19515 -0.18276 -0.08363 -0.03702 -0.03480 -0.02221 -0.00797 0.00151 0.01606 0.04085 0.04514 0.04788 0.07906 0.09068 0.09138 0.09542 0.10049 0.10098 0.10520 0.10791 0.12126 0.13126 0.13675 0.14562 0.14654 0.15013 0.15296 0.16436 0.16791 0.16837 0.16932 0.17319 0.17849 0.18351 0.19413 0.20087 0.20315 0.21300 0.21391 0.22063 0.22531 0.23208 0.23262 0.24016 0.24494 0.25626 0.25899 0.27106 0.27283 0.27702 0.28709 0.29379 0.29431 0.29501 0.29983 0.30515 0.31500 0.31927 0.32505 0.33218 0.33639 0.34292 0.34715 0.35021 0.35466 0.35912 0.36847 0.37328 0.38547 0.39181 0.39407 0.40164 0.40690 0.40961 0.41600 0.41759 0.42506 0.42957 0.43298 0.43449 0.44337 0.45567 0.45986 0.46529 0.47295 0.48290 0.49065 0.49987 0.51579 0.52931 0.53713 0.54414 0.55173 0.56446 0.56920 0.58609 0.58778 0.59938 0.61105 0.62468 0.65314 0.65893 0.66495 0.69228 0.69958 0.71473 0.72269 0.72942 0.73809 0.75036 0.75866 0.78172 0.79041 0.80538 0.80608 0.82276 0.83786 0.84909 0.86090 0.86456 0.87299 0.89312 0.90020 0.91056 0.92108 0.93102 0.94069 0.94715 0.94925 0.97870 0.99082 1.00506 1.01106 1.01645 1.03282 1.03724 1.04445 1.04665 1.06180 1.08189 1.08843 1.09457 1.10488 1.11797 1.13352 1.14534 1.15874 1.16598 1.17798 1.18849 1.19722 1.22128 1.23026 1.26106 1.28111 1.28984 1.29968 1.34846 1.36342 1.39371 1.46478 1.66222 1.70573 1.71251 1.74580 1.79944 1.84655 22.25873 22.35278 22.51194 22.51696 22.52978 22.55331 22.58182 22.58557 22.59279 22.60527 22.63838 22.65772 22.68075 22.69766 22.71759 22.72574 22.78857 22.81300 41.48880 41.51569 41.51812 41.56205 41.56511 41.58077 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 O O O O O O 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 H H H H -0.281787 -0.186141 -0.361223 -0.399699 -0.418607 -0.263984 -0.171815 -0.536813 0.101691 0.120455 0.085897 0.311817 0.168108 -0.001201 0.100151 -0.001475 0.096804 -0.367650 -0.798846 -0.838781 -0.495231 -0.381638 0.357775 -0.537109 0.203788 0.256804 0.259694 0.262115 0.234208 0.247318 0.248071 0.245753 0.210077 0.260540 0.274055 0.240164 0.366191 0.347358 0.355922 0.221035 0.245380 0.220827 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 O O O O O O C C C C C C C C C C C C C C C C C C -0.281787 -0.186141 0.004968 -0.052341 -0.062686 -0.263984 0.031973 -0.020315 0.101691 0.120455 0.085897 0.311817 0.168108 -0.001201 0.100151 -0.001475 0.096804 -0.105534 -0.069249 -0.122411 -0.221176 -0.141474 0.357775 0.150134 0.00000 -1.66088496e+00 1.89263680e+00 -3.05136897e-01 3.35642058e+02 4.58844109e+00 2.32021601e+02 -5.99779192e+00 -6.58930967e+00 1.25227917e+02 -8.2469 -3.9445 -0.0006 -0.0004 0.0009 2.2259 16.8210 26.1157 28.6640 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 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 14.6536 26.0290 28.5638 40.5190 43.5932 62.1532 86.4480 92.3126 115.5538 136.3212 140.0715 160.7541 184.7338 212.5871 223.7180 235.0492 244.9174 255.3660 262.5513 291.1184 301.5272 316.8208 341.1931 352.0310 354.1769 361.1656 366.3529 392.5652 394.6042 421.4118 452.5721 458.4883 473.0396 506.2089 510.1737 544.8433 555.6724 573.4243 597.8913 620.1117 629.8480 645.6946 668.9409 687.5751 710.7358 729.0250 783.4760 790.9734 800.1062 819.3240 867.3954 884.0179 907.1766 915.9042 948.9039 964.8724 982.0197 1001.0631 1021.6188 1032.4498 1046.3768 1050.9011 1078.4149 1091.8427 1098.2261 1111.3030 1117.1707 1129.7360 1151.2912 1167.2707 1189.7034 1192.9722 1216.5179 1217.9861 1250.0141 1269.8394 1280.3449 1301.9356 1304.2814 1333.8002 1346.0980 1388.8555 1392.4125 1400.1645 1414.1004 1415.8050 1430.6930 1434.4613 1448.9418 1449.9730 1461.8263 1466.2124 1473.1257 1473.7729 1483.0738 1494.7805 1497.5801 1579.2566 1585.1766 1593.5807 1624.3964 1643.1116 2885.4150 2954.3126 2960.1986 2986.2561 2997.7383 3028.0210 3044.0429 3048.0767 3072.3680 3076.3454 3117.6441 3125.0389 3155.5330 3175.6697 3186.4344 3547.0149 3582.2919 3582.4191 1.6622 4.2967 2.0501 4.3818 1.2334 7.3723 4.1633 3.4159 2.9349 3.3067 3.5211 4.3361 5.9603 3.2270 2.0106 3.9020 3.3434 1.7310 1.7984 1.7994 2.6385 1.6548 4.5051 4.3125 3.5034 4.8838 2.6042 4.1953 2.1359 5.8218 5.2336 3.6366 3.5658 6.0149 4.5217 6.7965 4.2274 3.5870 6.1605 5.1812 4.7806 7.2422 3.8521 4.8558 5.8841 3.4015 4.9739 2.7917 1.7242 3.9815 1.6554 3.6040 4.9422 3.9785 1.3773 2.5037 3.1022 3.5259 1.6271 1.4550 1.5087 3.2005 3.1093 4.5207 2.8493 1.2592 1.4112 2.7568 1.3713 1.3317 1.4210 1.5643 2.0515 2.0744 1.4730 2.3629 1.5999 5.8800 1.3907 3.0124 2.4646 5.3953 4.0014 1.3047 1.6465 2.2530 1.1222 1.2414 3.0116 2.6183 1.0604 1.0505 1.1639 1.1152 1.1962 1.2110 2.7461 7.6743 9.8072 7.4558 7.2962 7.0186 1.0825 1.0383 1.0329 1.0426 1.0629 1.0993 1.0948 1.1039 1.0896 1.0986 1.1009 1.0994 1.0874 1.0959 1.0927 1.0650 1.0658 1.0653 0.0002 0.0017 0.0010 0.0042 0.0014 0.0168 0.0183 0.0172 0.0231 0.0362 0.0407 0.0660 0.1198 0.0859 0.0593 0.1270 0.1182 0.0665 0.0730 0.0899 0.1413 0.0979 0.3090 0.3149 0.2589 0.3753 0.2059 0.3809 0.1960 0.6092 0.6316 0.4504 0.4701 0.9081 0.6934 1.1887 0.7691 0.6949 1.2975 1.1739 1.1174 1.7790 1.0156 1.3525 1.7512 1.0651 1.7989 1.0291 0.6503 1.5748 0.7338 1.6594 2.3964 1.9664 0.7307 1.3733 1.7626 2.0818 1.0006 0.9138 0.9732 2.0826 2.1305 3.1752 2.0248 0.9162 1.0377 2.0731 1.0709 1.0691 1.1850 1.3117 1.7888 1.8131 1.3561 2.2448 1.5452 5.8723 1.3939 3.1575 2.6312 6.1317 4.5709 1.5070 1.9399 2.6608 1.3534 1.5050 3.7252 3.2433 1.3350 1.3306 1.4882 1.4272 1.5501 1.5943 3.6287 11.2770 14.5194 11.1556 11.3431 11.1643 5.3101 5.3395 5.3329 5.4782 5.6279 5.9384 5.9770 6.0429 6.0597 6.1258 6.3043 6.3257 6.3793 6.5119 6.5367 7.8947 8.0584 8.0555 0.3043 1.1852 1.0988 0.1777 2.0966 2.4436 0.8429 15.3776 3.2864 1.6413 1.0185 1.9453 2.9646 2.1885 0.9244 6.4026 5.2421 36.2722 66.7706 53.6978 12.8852 25.6228 2.8501 29.6780 3.6469 1.0199 6.2258 45.8557 83.7251 3.5011 1.4664 12.1196 6.8797 9.8264 17.3201 1.1580 21.0300 2.0394 2.5395 4.0796 4.8599 2.3337 16.0613 13.3615 4.5350 2.2527 6.2230 6.7552 34.4446 15.6043 34.2196 26.8573 6.1863 79.4827 3.6931 9.7098 27.3256 92.2358 47.0805 2.6885 3.3106 10.9496 118.4486 233.0856 78.9292 0.2564 179.2827 307.9718 20.7195 46.8869 21.0282 20.1322 90.7538 69.0041 2.8338 69.1886 31.2935 76.6137 16.6293 50.9898 128.8292 23.7710 102.9313 39.8940 23.5072 74.9459 13.8868 13.6820 6.1082 54.4309 16.8964 13.3946 23.3857 58.8931 3.5123 47.7164 100.8876 35.8394 458.6709 94.2245 236.9020 134.9321 45.3087 47.1770 67.9979 24.7831 4.3022 15.4490 22.4292 48.6133 14.8087 8.6232 6.1756 28.0390 5.6505 7.9441 0.2364 27.3475 43.4658 27.6408 8 8 8 8 8 8 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 1 1 1 1 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 0.01 -0.03 0.01 -0.01 0.06 0.00 0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.03 0.05 0.00 -0.04 -0.05 -0.03 0.00 0.07 0.00 -0.01 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