Gaussian 09 GINC-KIMIK2035 CBGUSER 000178931 EM64L-G09RevD.01 12-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,13,10,12,9,7,6,15,5,8,11,4,3,2,1/CRV:1.3,10.3,13.3,16.1/rA:41OO1CCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s4;s5;s8;s15;s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6295.inp" -scrdir="/scratch/" chk=000178931.chk nprocshared=4 mem=7GB #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 000178931 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 16 16 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 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 3 36 11 4 5 6 7 11 13 10 14 18 8 19 20 9 21 22 9 15 23 24 25 12 26 27 12 28 29 30 31 32 33 34 35 16 17 37 38 39 40 41 1.4532 0.966 1.2315 1.5626 1.5553 1.5446 1.5537 1.5376 1.5444 1.5429 1.5291 1.1005 1.5421 1.0989 1.0943 1.5329 1.0989 1.0964 1.5354 1.4989 1.097 1.0978 1.0965 1.5223 1.0967 1.0982 1.5189 1.0939 1.0961 1.0928 1.0974 1.0908 1.0932 1.0894 1.0966 1.5 1.3412 1.095 1.095 1.0951 1.0853 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 3 1 1 1 4 4 5 3 3 3 7 7 11 3 3 3 10 10 14 3 3 3 8 8 19 4 4 4 9 9 21 6 6 6 9 9 15 7 7 7 8 8 24 5 5 5 12 12 26 2 2 4 10 10 10 11 11 28 4 4 4 30 30 31 5 5 5 33 33 34 8 8 16 15 15 15 37 37 38 15 15 40 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 36 4 5 6 5 6 6 7 11 13 11 13 13 10 14 18 14 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 15 23 15 23 23 8 24 25 24 25 25 12 26 27 26 27 27 4 12 12 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 37 38 39 38 39 39 40 41 41 112.0742 106.3622 104.7248 105.5671 114.9024 110.8128 113.5571 108.4829 107.8421 115.5571 110.5326 107.754 106.6482 110.1665 116.8612 106.7388 111.3403 105.4744 105.4135 111.952 109.0178 110.0867 108.0401 111.0509 106.5017 112.388 109.7605 111.9419 108.1637 110.1746 104.0165 112.2973 110.3323 108.6703 110.8848 107.4771 106.9682 112.6602 108.6947 108.6126 109.5681 111.3108 105.7293 113.8529 110.2767 108.6499 109.5376 108.324 105.8685 122.392 120.5133 116.9489 111.8917 111.2097 109.1644 108.9474 108.4297 107.0418 112.8548 110.455 113.279 107.1107 107.7215 104.9384 111.8403 113.3243 109.6329 108.641 106.6808 106.3704 116.1678 121.9144 121.9178 110.342 110.3407 112.0936 108.6331 107.6525 107.6563 121.0215 122.2517 116.7267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 36 36 36 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 11 11 11 13 13 13 3 3 7 7 13 13 3 3 3 7 7 7 11 11 11 3 3 3 14 14 14 18 18 18 3 3 3 10 10 10 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 15 15 15 23 23 23 6 6 9 9 23 23 5 5 5 26 26 26 27 27 27 2 2 2 4 4 4 8 8 8 17 17 17 8 8 16 16 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 4 5 6 7 11 13 7 11 13 7 11 13 10 14 18 10 14 18 10 14 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 2 12 2 12 2 12 30 31 32 30 31 32 30 31 32 12 26 27 12 26 27 12 26 27 33 34 35 33 34 35 33 34 35 9 15 23 9 15 23 9 15 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 16 17 16 17 16 17 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 37 38 39 37 38 39 40 41 40 41 61.3143 -176.6188 -56.4741 -55.9439 63.7979 -177.0236 -171.3073 -51.5655 67.613 58.3126 178.0544 -62.7671 -62.9085 168.7337 51.1247 53.3957 -74.9621 167.4288 -177.5721 54.0701 -63.5389 58.0661 -61.4119 -177.8956 -56.6895 -176.1674 67.3488 172.2274 52.7494 -63.7344 -57.1367 -177.5491 67.479 -175.1818 64.4058 -50.5662 68.6412 -51.7712 -166.7431 -133.8543 50.5174 -15.4178 168.9539 101.4453 -74.1831 47.5086 167.3753 -75.2387 -73.9638 45.9029 163.2889 167.342 -72.7913 44.5947 -51.4941 -175.0787 69.3051 79.8255 -43.7591 -159.3753 -166.3309 70.0845 -45.5316 -51.6324 71.5843 -169.7508 -179.4224 -56.2058 62.4591 66.6959 -170.0874 -51.4225 51.87 176.1235 -66.8932 171.9209 -63.8256 53.1578 -71.6272 52.6263 169.6097 53.8395 175.4694 -69.9517 175.1697 -63.2004 51.3785 -71.7445 49.8854 164.4644 -50.1833 -171.3165 72.1008 -174.1299 64.7369 -51.8459 69.2791 -51.8541 -168.4368 117.6769 -62.3481 -117.261 62.714 -0.357 179.618 50.2902 -71.803 170.3134 174.2748 52.1817 -65.702 -70.6912 167.2156 49.332 133.0801 -103.5404 12.6278 -51.2046 72.1749 -171.6569 -59.9887 60.0683 -179.9582 120.0363 -119.9067 0.0668 -179.9908 -0.0574 -0.0173 179.9162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10666 LenP2D= 35451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.41D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00215 0.00271 0.00346 0.00423 0.00567 0.00585 0.00710 0.00752 0.01004 0.01721 0.01774 0.02006 0.02309 0.02591 0.02927 0.02985 0.03897 0.03996 0.04137 0.04248 0.04335 0.04625 0.04700 0.04808 0.04879 0.05069 0.05174 0.05227 0.05258 0.05487 0.05558 0.05596 0.05701 0.05855 0.05950 0.06344 0.07074 0.07113 0.07220 0.07710 0.08197 0.08320 0.08382 0.08418 0.08484 0.08600 0.09287 0.09302 0.10273 0.10736 0.11432 0.13067 0.14344 0.14833 0.15267 0.15677 0.15813 0.15856 0.15946 0.16002 0.16025 0.16051 0.16137 0.16164 0.16197 0.16409 0.17023 0.17674 0.19015 0.21086 0.21509 0.24133 0.25019 0.25687 0.26266 0.26815 0.27258 0.27397 0.27752 0.28201 0.28531 0.28676 0.29130 0.29560 0.30103 0.30789 0.31898 0.32536 0.32938 0.33600 0.33681 0.33874 0.33948 0.33992 0.34020 0.34046 0.34051 0.34089 0.34147 0.34208 0.34255 0.34265 0.34349 0.34424 0.34452 0.34604 0.34688 0.34803 0.35046 0.35364 0.35767 0.36467 0.51279 0.56282 0.76003 0.90479 RFO step: Lambda=-3.37510031D-08. 1 2 0.00033623 0.00000016 0.00000016 0.00000004 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 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 A81 A82 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.83481 1.87018 2.38126 2.98675 2.95229 2.92772 2.94471 2.92618 2.95044 2.93794 2.92520 2.09705 2.95087 2.08978 2.09091 2.92257 2.08810 2.09687 2.92687 2.89776 2.10757 2.09178 2.09313 2.93878 2.09229 2.08441 2.88607 2.09618 2.08553 2.08390 2.08908 2.07840 2.08709 2.08599 2.08928 2.87663 2.57085 2.09220 2.09319 2.08475 2.07214 2.06774 1.90625 1.87415 1.74881 1.89092 2.01897 1.93439 1.98025 1.90354 1.87586 1.99183 1.93393 1.88879 1.87008 1.91341 2.04653 1.80378 1.96054 1.86209 1.86092 1.96353 1.87869 1.93079 1.92131 1.89393 1.87363 1.96596 1.89540 1.92625 1.92125 1.93152 1.81738 1.92432 1.94285 1.86278 2.00029 1.88171 1.84395 1.96758 1.90790 1.91025 1.91267 1.90657 1.85551 1.97987 1.91201 1.89392 1.90502 1.88964 1.88077 2.12719 2.12929 2.02644 1.95893 1.91407 1.93624 1.89243 1.88902 1.87047 1.94773 1.90340 1.97235 1.88015 1.87579 1.88111 1.96268 1.97455 1.90124 1.88228 1.87216 1.86583 2.02063 2.15458 2.10782 1.94932 1.93743 1.94368 1.86218 1.87849 1.88932 2.11300 2.14066 2.02951 0.89434 3.00925 -1.19586 -1.08190 1.01577 3.08688 -3.01709 -0.91942 1.15170 0.98035 3.07802 -1.13405 -1.06956 2.95151 0.91060 0.93831 -1.32381 2.91846 -3.08112 0.93995 -1.10096 1.05605 -1.06364 -3.10577 -0.99598 -3.11567 1.12538 2.98148 0.86178 -1.18035 -0.96649 -3.09924 1.20203 -3.02802 1.12242 -0.85950 1.20960 -0.92315 -2.90507 -2.26978 0.89618 -0.19149 2.97447 1.86552 -1.25170 1.00056 3.07562 -1.11587 -1.12199 0.95307 3.04476 3.07496 -1.13317 0.95852 -0.88915 -3.02251 1.21158 1.41881 -0.71455 -2.76365 -2.83127 1.31855 -0.73054 -0.76957 1.36829 -2.84250 -3.00934 -0.87148 1.20092 1.24003 -2.90529 -0.83289 0.94817 -3.09488 -1.09100 3.04339 -0.99966 1.00422 -1.19405 1.04608 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0.00012 0.00004 0.00011 2.83482 1.87018 2.38125 2.98681 2.95227 2.92771 2.94470 2.92619 2.95043 2.93792 2.92517 2.09706 2.95081 2.08979 2.09092 2.92255 2.08811 2.09687 2.92688 2.89776 2.10758 2.09177 2.09313 2.93880 2.09229 2.08441 2.88608 2.09617 2.08553 2.08390 2.08908 2.07841 2.08710 2.08597 2.08929 2.87662 2.57085 2.09221 2.09319 2.08475 2.07214 2.06774 1.90625 1.87415 1.74879 1.89093 2.01898 1.93438 1.98026 1.90349 1.87584 1.99184 1.93392 1.88879 1.87016 1.91341 2.04652 1.80376 1.96064 1.86207 1.86087 1.96352 1.87868 1.93078 1.92129 1.89398 1.87363 1.96597 1.89541 1.92626 1.92124 1.93151 1.81737 1.92433 1.94290 1.86279 2.00024 1.88172 1.84393 1.96757 1.90788 1.91030 1.91268 1.90651 1.85553 1.97991 1.91200 1.89392 1.90500 1.88961 1.88078 2.12718 2.12929 2.02645 1.95888 1.91406 1.93622 1.89249 1.88902 1.87050 1.94774 1.90341 1.97237 1.88015 1.87579 1.88107 1.96260 1.97466 1.90120 1.88228 1.87215 1.86585 2.02064 2.15456 2.10784 1.94928 1.93746 1.94366 1.86219 1.87851 1.88931 2.11298 2.14066 2.02952 0.89411 3.00902 -1.19608 -1.08187 1.01575 3.08695 -3.01703 -0.91941 1.15179 0.98039 3.07801 -1.13397 -1.06959 2.95136 0.91053 0.93827 -1.32397 2.91839 -3.08115 0.93980 -1.10103 1.05600 -1.06366 -3.10578 -0.99603 -3.11569 1.12538 2.98141 0.86175 -1.18037 -0.96651 -3.09927 1.20201 -3.02798 1.12245 -0.85946 1.20956 -0.92320 -2.90511 -2.26970 0.89623 -0.19149 2.97445 1.86556 -1.25169 0.99991 3.07497 -1.11655 -1.12259 0.95247 3.04414 3.07433 -1.13379 0.95787 -0.88913 -3.02250 1.21158 1.41888 -0.71448 -2.76359 -2.83122 1.31860 -0.73051 -0.77072 1.36716 -2.84356 -3.01057 -0.87268 1.19978 1.23882 -2.90649 -0.83402 0.94820 -3.09487 -1.09099 3.04339 -0.99969 1.00420 -1.19403 1.04608 3.04997 0.95921 3.09100 -1.16641 3.07734 -1.07407 0.95171 -1.20641 0.92538 2.95116 -0.91816 -3.04723 1.20960 -3.12653 1.02758 -0.99877 1.10923 -1.01985 -3.04620 1.07297 -2.08701 -3.01145 0.11175 -0.94258 2.18062 0.88655 -1.21810 3.00224 3.02379 0.91915 -1.14371 -1.21660 2.96194 0.89908 2.25460 -1.91152 0.11202 -0.91137 1.20570 -3.05394 -1.21137 0.86452 2.97100 1.94808 -2.25922 -0.15274 -3.12393 0.01135 -0.00161 3.13367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.002233 0.000336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.048657e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 3 36 11 4 5 6 7 11 13 10 14 18 8 19 20 9 21 22 9 15 23 24 25 12 26 27 12 28 29 30 31 32 33 34 35 16 17 37 38 39 40 41 1.5001 0.9897 1.2601 1.5805 1.5623 1.5493 1.5583 1.5485 1.5613 1.5547 1.5479 1.1097 1.5615 1.1059 1.1065 1.5466 1.105 1.1096 1.5488 1.5334 1.1153 1.1069 1.1076 1.5551 1.1072 1.103 1.5272 1.1093 1.1036 1.1028 1.1055 1.0998 1.1044 1.1039 1.1056 1.5222 1.3604 1.1071 1.1077 1.1032 1.0965 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 3 1 1 1 4 4 5 3 3 3 7 7 11 3 3 3 10 10 14 3 3 3 8 8 19 4 4 4 9 9 21 6 6 6 9 9 15 7 7 7 8 8 24 5 5 5 12 12 26 2 2 4 10 10 10 11 11 28 4 4 4 30 30 31 5 5 5 33 33 34 8 8 16 15 15 15 37 37 38 15 15 40 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 36 4 5 6 5 6 6 7 11 13 11 13 13 10 14 18 14 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 15 23 15 23 23 8 24 25 24 25 25 12 26 27 26 27 27 4 12 12 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 37 38 39 38 39 39 40 41 41 109.2199 107.3811 100.1995 108.3416 115.6783 110.8322 113.4601 109.0645 107.4791 114.1234 110.8059 108.2199 107.1479 109.6306 117.2578 103.3488 112.3306 106.6901 106.6227 112.502 107.6408 110.6262 110.0827 108.5139 107.3513 112.6411 108.5981 110.3662 110.0794 110.6679 104.1283 110.2557 111.317 106.7295 114.6082 107.8143 105.6508 112.7342 109.3146 109.449 109.5879 109.2384 106.3126 113.4381 109.5504 108.5135 109.1496 108.2682 107.7601 121.8789 121.9991 116.1067 112.2381 109.6679 110.9384 108.4284 108.2329 107.1701 111.5967 109.0568 113.0074 107.7248 107.4748 107.7794 112.4532 113.1336 108.9333 107.8466 107.2667 106.9039 115.7738 123.4483 120.7694 111.6876 111.0065 111.3646 106.6953 107.6295 108.2499 121.0658 122.6511 116.2822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 36 36 36 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 11 11 11 13 13 13 3 3 7 7 13 13 3 3 3 7 7 7 11 11 11 3 3 3 14 14 14 18 18 18 3 3 3 10 10 10 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 15 15 15 23 23 23 6 6 9 9 23 23 5 5 5 26 26 26 27 27 27 2 2 2 4 4 4 8 8 8 17 17 17 8 8 16 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 4 5 6 7 11 13 7 11 13 7 11 13 10 14 18 10 14 18 10 14 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 2 12 2 12 2 12 30 31 32 30 31 32 30 31 32 12 26 27 12 26 27 12 26 27 33 34 35 33 34 35 33 34 35 9 15 23 9 15 23 9 15 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 16 17 16 17 16 17 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 37 38 39 37 38 39 40 41 40 51.2422 172.4175 -68.5176 -61.9884 58.1993 176.8655 -172.8664 -52.6787 65.9874 56.1699 176.3576 -64.9763 -61.2811 169.1091 52.1734 53.7612 -75.8485 167.2157 -176.5349 53.8553 -63.0804 60.5074 -60.9421 -177.9476 -57.0653 -178.5148 64.4797 170.8261 49.3765 -67.629 -55.3757 -177.5733 68.8714 -173.4927 64.3097 -49.2457 69.305 -52.8926 -166.448 -130.049 51.3473 -10.9717 170.4246 106.8864 -71.7173 57.3278 176.22 -63.9348 -64.2855 54.6066 174.4519 176.182 -64.9258 54.9194 -50.9444 -173.1771 69.4183 81.2919 -40.9408 -158.3454 -162.2197 75.5476 -41.857 -44.093 78.3975 -162.863 -172.4226 -49.9321 68.8075 71.0486 -166.4609 -47.7213 54.3263 -177.3237 -62.5094 174.3734 -57.2766 57.5377 -68.4138 59.9362 174.7504 54.9586 177.1011 -66.8332 176.317 -61.5405 54.5252 -69.1221 53.0204 169.0861 -52.6065 -174.5949 69.3043 -179.1349 58.8767 -57.2241 63.5526 -58.4358 -174.5366 61.4913 -119.5612 -172.5297 6.4178 -53.99 124.9575 50.7945 -69.7907 172.0174 173.2495 52.6643 -65.5276 -69.707 169.7078 51.5159 129.1837 -109.5172 6.4196 -52.2144 69.0847 -174.9785 -69.4051 49.5347 170.2267 111.617 -129.4432 -8.7512 -178.9912 0.6432 -0.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,13,10,12,9,7,6,15,5,8,11,4,3,2,1/CRV:1.3,10.3,13.3,16.1/rA:41OO1CCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s4;s5;s8;s15;s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594812 0.000000 1.453197 3.549446 0.000000 2.415177 2.430918 1.562647 0.000000 2.383218 4.149735 1.555308 2.628232 0.000000 2.387929 4.849411 1.544569 2.557881 2.593238 0.000000 2.808659 2.793055 2.528896 1.553719 3.951710 2.966774 0.000000 2.862275 5.065184 2.558245 3.007850 3.954914 1.542104 2.553575 0.000000 3.378002 4.317477 2.976277 2.564807 4.483083 2.555793 1.532934 1.535360 0.000000 2.872935 3.538552 2.540493 3.032264 1.542899 3.938808 4.393073 5.091581 5.337140 0.000000 2.872831 1.231452 2.505677 1.537592 2.965505 3.888486 2.540483 4.404560 3.913491 2.519646 0.000000 3.429257 2.392251 2.966517 2.605381 2.568569 4.441708 3.936389 5.351239 5.151132 1.522298 1.518885 0.000000 3.837455 3.293852 2.628537 1.544373 3.278789 3.146486 2.502500 3.690243 3.075397 3.793392 2.471822 3.170295 0.000000 3.799749 5.072296 2.627991 3.361675 1.529122 3.130263 4.777683 4.616980 5.104904 2.536901 3.842973 3.261504 3.299394 0.000000 4.256518 6.503368 3.875163 4.360504 5.088511 2.496217 3.870496 1.498904 2.498973 6.387153 5.828762 6.719961 4.711621 5.470461 0.000000 4.915853 7.511656 4.908443 5.553230 6.089788 3.602982 4.912544 2.545536 3.601552 7.353873 6.920571 7.821505 6.113116 6.628368 1.499997 0.000000 5.196828 7.072852 4.485036 4.801242 5.541545 3.063877 4.472345 2.484186 3.073782 6.910329 6.335570 7.155283 4.715385 5.565120 1.341228 2.485198 0.000000 2.500338 4.993058 2.148513 3.526718 1.100532 2.825517 4.655136 4.188102 5.019343 2.120799 3.881781 3.456307 4.295025 2.108063 5.200452 5.987974 5.765667 0.000000 2.627441 5.656790 2.167837 3.504646 2.773218 1.098917 3.936915 2.152976 3.482096 4.194629 4.667739 5.013839 4.161223 3.326363 2.747213 3.499370 3.412201 2.563167 0.000000 3.350986 5.277326 2.178086 2.856958 2.872920 1.094266 3.435876 2.188097 2.912931 4.288983 4.248580 4.686503 2.868382 2.842592 2.703266 4.016857 2.753055 3.253926 1.757318 0.000000 3.826669 2.714750 3.491123 2.185412 4.788991 3.956382 1.098873 3.483092 2.146541 5.053244 2.816057 4.289489 2.663066 5.479204 4.636569 5.704195 5.068354 5.598150 4.976025 4.252473 0.000000 2.539457 2.731342 2.849874 2.211150 4.249261 3.434657 1.096390 2.901020 2.170540 4.503802 2.740585 4.138986 3.469201 5.338217 4.279236 5.045892 5.122703 4.799162 4.219541 4.147046 1.730086 0.000000 2.558124 5.151502 2.840439 3.444257 4.223752 2.159771 2.842105 1.097008 2.138325 5.213056 4.613098 5.575169 4.451157 5.160752 2.099974 2.498284 3.343266 4.278936 2.420448 3.072174 3.826637 2.758512 0.000000 4.058015 4.860828 3.940437 3.501048 5.482277 3.494950 2.152663 2.166024 1.097834 6.261586 4.685475 6.029311 4.057792 6.185722 2.781305 3.531063 3.451101 5.950689 4.289729 3.918502 2.480662 2.425352 2.410793 0.000000 4.201722 4.738788 3.467199 2.871250 4.822438 2.920336 2.150590 2.187052 1.096463 5.741130 4.280629 5.444003 2.787998 5.129384 2.707231 4.015279 2.765647 5.466219 3.914238 2.858975 2.401696 3.051501 3.058625 1.749319 0.000000 3.879943 4.429088 3.497178 4.025265 2.180878 4.760279 5.449390 6.037193 6.350355 1.096740 3.461567 2.153351 4.550806 2.667952 7.250660 8.219945 7.690421 2.520578 4.893610 4.980322 6.071017 5.597950 6.192496 7.308035 6.680256 0.000000 2.580817 3.617282 2.836675 3.454840 2.161075 4.243192 4.556738 5.226277 5.544463 1.098191 2.832882 2.138829 4.528096 3.448251 6.578242 7.365333 7.287194 2.333994 4.372633 4.823910 5.277932 4.400416 5.114616 6.352424 6.129829 1.751433 0.000000 4.248003 2.992760 3.460869 2.947954 2.931573 4.764799 4.373641 5.759830 5.483797 2.172305 2.140701 1.093896 2.944529 3.086216 7.019798 8.247300 7.256729 3.919530 5.400010 4.758783 4.594631 4.799830 6.162767 6.425952 5.563288 2.456855 3.053353 0.000000 4.091985 2.501428 3.916278 3.513571 3.496228 5.436349 4.657190 6.260509 5.996907 2.148073 2.135641 1.096057 4.137029 4.242013 7.677948 8.712980 8.180925 4.236275 5.962175 5.755135 4.900004 4.682469 6.369801 6.785899 6.353021 2.513373 2.390219 1.760884 0.000000 4.160445 4.304352 2.840573 2.211413 3.543517 2.790553 2.889063 3.316550 2.885118 4.417618 3.447314 4.076876 1.092818 3.315197 4.046452 5.519029 3.822669 4.430198 3.789476 2.206287 3.165750 3.927866 4.259044 3.899017 2.345071 5.126632 5.164701 3.825819 5.105339 0.000000 4.589448 3.259750 3.555849 2.184933 4.308969 4.043286 2.626263 4.270804 3.283411 4.629122 2.817868 3.722188 1.097397 4.358681 5.236648 6.627376 5.180928 5.336648 5.108479 3.788569 2.315334 3.608075 5.012182 4.077053 2.857915 5.393032 5.304560 3.447453 4.525834 1.761880 0.000000 4.313071 3.549384 3.048268 2.215040 3.164045 3.750024 3.468771 4.580793 4.133713 3.475253 2.628467 2.791074 1.090780 2.867256 5.582528 6.988657 5.516809 4.239350 4.632659 3.369135 3.608256 4.331383 5.314946 5.136485 3.844505 4.016594 4.386435 2.230518 3.746800 1.763444 1.735286 0.000000 4.095008 5.756821 2.858128 3.710483 2.185631 2.773870 4.930258 4.260934 4.920459 3.499668 4.537549 4.214534 3.515088 1.093175 4.846715 6.004333 4.794671 2.503761 2.862865 2.234773 5.678482 5.570679 4.916310 5.989712 4.847742 3.709589 4.300711 4.041838 5.242405 3.179122 4.582276 3.285891 0.000000 4.310983 4.771022 3.023486 3.230328 2.200930 3.636740 4.707715 4.982319 5.160105 2.797649 3.592741 3.001304 2.762741 1.089391 5.865626 7.155282 5.824008 3.048462 4.089894 3.197372 5.213577 5.394768 5.635586 6.251482 5.025651 2.918802 3.848884 2.492848 3.987007 2.902822 3.713915 2.053102 1.772883 0.000000 4.520839 5.816861 3.546010 4.356625 2.160482 4.072704 5.803564 5.595590 6.171947 2.793994 4.611407 3.725740 4.322760 1.096640 6.402411 7.473947 6.497358 2.371135 4.060296 3.822806 6.507781 6.287272 6.059200 7.243247 6.222053 2.486099 3.657635 3.513643 4.545991 4.374674 5.348214 3.749385 1.756665 1.750091 0.000000 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3.907140 3.501999 4.287578 2.147185 5.159489 5.168127 6.353161 0.000000 2.689509 5.662669 2.159084 3.520025 2.734909 1.105864 3.971341 2.201643 3.511669 4.167160 4.677629 5.004340 4.166086 3.284888 2.785461 2.758466 4.020296 2.465024 0.000000 3.443904 5.308495 2.198246 2.862182 2.924955 1.106462 3.400170 2.181720 2.844027 4.342946 4.277770 4.726960 2.864533 2.911751 2.782490 3.459418 3.552183 3.278570 1.782419 0.000000 3.949713 2.728438 3.513460 2.178871 4.818247 3.974488 1.104975 3.528392 2.187741 5.086113 2.816514 4.287867 2.678913 5.523482 4.773144 6.089207 5.044133 5.594162 5.014751 4.217413 0.000000 2.660459 2.674386 2.871999 2.205216 4.283356 3.445779 1.109617 2.914880 2.198743 4.535617 2.726489 4.139029 3.492651 5.390353 4.332436 5.369862 4.984684 4.788124 4.261488 4.126002 1.746650 0.000000 2.611117 5.059758 2.811805 3.420010 4.198349 2.164453 2.828720 1.115280 2.167871 5.168640 4.561617 5.525929 4.475396 5.170424 2.125555 2.744528 3.242932 4.184961 2.479247 3.076330 3.838664 2.721251 0.000000 4.251873 4.890814 3.986218 3.531762 5.531317 3.511396 2.179347 2.184880 1.106920 6.324252 4.728576 6.071955 4.099829 6.233970 2.841478 4.227026 2.910432 5.946078 4.352440 3.857663 2.527542 2.484796 2.483638 0.000000 4.319503 4.814679 3.445542 2.881619 4.795240 2.860260 2.181615 2.180891 1.107634 5.745024 4.320212 5.456366 2.815925 5.099366 2.823681 4.286967 2.804720 5.386800 3.873652 2.707546 2.485065 3.101677 3.084940 1.772251 0.000000 3.806542 4.495807 3.507910 4.051343 2.189744 4.776296 5.493306 6.074649 6.383575 1.107194 3.501525 2.184944 4.537582 2.683038 7.318863 7.608863 8.365249 2.588432 4.866026 5.037430 6.098332 5.637137 6.162832 7.369831 6.671088 0.000000 2.461840 3.645077 2.842709 3.484456 2.173187 4.247772 4.607444 5.243446 5.580603 1.103022 2.865893 2.170373 4.543995 3.484757 6.602681 6.889972 7.735087 2.347819 4.343825 4.869508 5.320662 4.437212 5.050143 6.422740 6.139942 1.785381 0.000000 4.194488 3.079153 3.436032 2.923382 2.929647 4.748388 4.361821 5.767621 5.473633 2.193189 2.152669 1.109251 2.888148 3.117128 7.107978 7.865310 7.850490 3.948659 5.354106 4.759683 4.563937 4.782324 6.101201 6.430819 5.533855 2.472168 3.084357 0.000000 4.057953 2.543128 3.947418 3.529681 3.550113 5.473292 4.692253 6.311224 6.039167 2.205241 2.145963 1.103615 4.130368 4.318298 7.783632 8.462513 8.652022 4.315443 5.979668 5.809243 4.906897 4.703983 6.339398 6.850066 6.385116 2.571362 2.466615 1.780783 0.000000 4.267718 4.357237 2.892030 2.218372 3.640410 2.844942 2.819454 3.352156 2.816626 4.511505 3.484636 4.136950 1.102751 3.458307 4.219710 5.360519 4.492389 4.509376 3.845164 2.241797 3.067633 3.878633 4.268196 3.810600 2.218394 5.218338 5.246093 3.851896 5.156945 0.000000 4.669948 3.279379 3.574401 2.187897 4.285342 4.126104 2.701234 4.433880 3.437581 4.567557 2.762142 3.606706 1.105493 4.351995 5.552745 6.794507 5.783100 5.313955 5.172166 3.842102 2.380149 3.662250 5.116275 4.229983 3.052704 5.298279 5.260625 3.271741 4.391076 1.783386 0.000000 4.287446 3.762974 2.962577 2.233754 3.046251 3.647704 3.512973 4.561563 4.140091 3.432810 2.735648 2.827895 1.099844 2.727805 5.662789 6.611912 6.152045 4.118705 4.480991 3.240943 3.690287 4.374501 5.253687 5.161812 3.828395 3.939589 4.361524 2.231283 3.801989 1.775985 1.781659 0.000000 4.124712 5.799354 2.853972 3.692520 2.218524 2.766360 4.897741 4.265237 4.866673 3.546287 4.555968 4.242753 3.431126 1.104443 4.912027 5.188707 5.723810 2.588231 2.836593 2.248309 5.628407 5.558446 4.914872 5.949588 4.703974 3.757680 4.354384 4.015350 5.287784 3.209590 4.501085 3.028111 0.000000 4.366539 4.928642 3.109136 3.355645 2.226496 3.749954 4.837227 5.137160 5.294874 2.799306 3.704437 3.044863 2.862843 1.103859 6.105063 6.637967 6.840892 3.089607 4.129166 3.355250 5.330974 5.510980 5.731772 6.395884 5.115351 2.847037 3.859018 2.487058 4.011400 3.151710 3.758402 1.993388 1.784814 0.000000 4.483980 5.987381 3.560077 4.440109 2.174648 4.048840 5.868669 5.600249 6.190572 2.882944 4.748320 3.878548 4.382688 1.105600 6.428055 6.554070 7.371624 2.382208 3.940596 3.857567 6.579504 6.347064 6.017223 7.276913 6.182707 2.574334 3.719570 3.660728 4.714810 4.541911 5.381181 3.687328 1.779613 1.774986 0.000000 0.989655 3.473743 2.051150 2.581590 3.241421 2.716863 2.478143 2.677928 3.035113 3.637465 3.060315 3.932041 4.083192 4.620249 4.089189 4.613892 5.172255 3.349522 3.086705 3.725935 3.473988 1.932464 2.093252 3.559122 3.985523 4.701394 3.280145 4.759325 4.548693 4.398777 4.690836 4.677517 4.832559 5.092658 5.385328 0.000000 4.690131 7.650937 4.323913 5.442237 4.970602 2.895372 5.453757 2.952313 4.405072 6.430611 6.770045 7.241285 5.878113 5.222287 2.188293 1.107144 3.195912 4.584696 2.269821 3.098201 6.422557 5.745384 3.235767 4.891211 4.616051 7.075308 6.559578 7.529199 8.228568 5.227471 6.781184 6.314882 4.450937 6.042259 5.764906 4.788951 0.000000 4.420310 7.454356 4.567552 5.593669 5.508302 3.384855 5.233104 2.794730 4.223445 6.753107 6.803083 7.492145 6.391637 6.188606 2.180146 1.107668 3.288048 5.081780 2.906037 4.015606 6.218786 5.209631 2.489526 4.393507 4.786083 7.551217 6.623076 7.994875 8.363044 5.905407 7.179334 7.008980 5.635720 6.996079 6.797008 4.223319 1.776883 0.000000 5.840768 8.578702 5.612752 6.474681 6.529397 4.157742 6.076535 3.531486 4.759078 7.929859 7.870031 8.581678 6.910343 6.854949 2.181253 1.103204 2.629263 6.218272 3.810645 4.354985 6.932355 6.302442 3.708766 4.860760 4.965262 8.675647 7.989879 8.902062 9.547831 6.172666 7.649937 7.533230 6.065284 7.579469 7.485776 5.662809 1.784001 1.791465 0.000000 6.494320 8.344444 5.945956 6.250270 7.106090 4.525877 5.576585 3.550126 4.038047 8.454781 7.760309 8.706493 6.325377 7.265751 2.143060 2.730036 1.096528 7.164654 4.748537 4.384650 6.120235 6.054056 4.146351 3.922051 3.846492 9.284194 8.694004 8.859833 9.701686 5.434535 6.793741 7.108551 6.437732 7.686776 8.112794 6.154401 3.418526 3.583158 2.387563 0.000000 5.740675 6.891263 5.077034 4.952676 6.399977 3.938566 4.108475 2.818854 2.597122 7.574006 6.427933 7.528343 4.936455 6.626085 2.157383 3.524178 1.094200 6.718060 4.574355 3.768582 4.453184 4.722989 3.597670 2.438498 2.218599 8.476833 7.873890 7.642493 8.481334 4.119725 5.209105 5.852011 5.957797 6.837311 7.617961 5.311399 4.157287 4.224697 3.721514 1.860696 0.000000 0.8054470 0.3370987 0.2902493 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= 212 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10643 LenP2D= 35296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.67D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -734.976918824380 -735.141372151202 -0.164453326822 -735.346344674368 -0.204972523167 -734.663757701155 0.682586973213 -735.343163976976 -0.679406275821 -735.422628244982 -0.079464268006 -735.422858645624 -0.000230400642 -735.422934236715 -0.000075591091 -735.422938966012 -0.000004729297 -735.422886851379 0.000052114633 -735.422886937188 -0.000000085809 -735.422887174104 -0.000000236916 -735.422887354985 -0.000000180881 -735.422887372377 -0.000000017392 -735.422887373500 -0.000000001123 -735.422887373604 -0.000000000104 -735.422887373589 0.000000000015 -735.422887374 17 7.325295138950e+02 -4.441186563971e+03 1.608663186787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 Requested convergence on RMS density matrix=1.00D-08 within 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.20950856e-01 -8.01422232e-01 5.51706203e-01 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 8 8 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 1 1 1 1 1 1 -0.027865993 -0.019055054 -0.022454910 -0.008066324 0.039000716 -0.011732490 0.012254294 -0.005524209 0.009144365 0.001177324 0.007745661 -0.000099715 -0.004405045 0.000294632 -0.005870253 -0.007182613 -0.001808999 0.002588510 -0.000415120 0.003964220 0.003201246 -0.003630965 0.000186727 0.007466007 -0.006221280 0.005179707 0.001163229 0.002787810 -0.005514120 -0.007763068 0.002925068 -0.024568639 0.011624236 -0.001964080 0.003518175 -0.003942282 -0.002551716 0.000484696 0.005687431 0.001859561 -0.001958514 0.002098787 0.009085459 -0.001563795 -0.006897342 0.005032475 -0.001658130 0.002856986 0.006496086 -0.002755425 0.011053568 0.006237175 -0.000307493 -0.005625755 -0.000916343 -0.005231052 -0.002762194 0.003587822 0.000567259 0.006197665 -0.004247065 0.002230404 0.001938142 -0.003890301 0.000507757 -0.007109496 -0.001043288 0.000182590 -0.009232915 0.004786457 0.003925880 -0.001823255 0.002911630 -0.003606698 0.005212982 -0.002957646 -0.006296353 0.002563502 0.001560622 0.001894378 -0.004394170 -0.000858457 -0.002368017 0.009122826 -0.004273151 0.004583188 0.000076497 0.005399603 -0.003485859 0.001228686 0.001006428 0.006592917 -0.000382763 -0.004672142 -0.006681437 0.001786506 0.006711535 -0.001562788 0.003638155 -0.002118852 0.004763661 0.007157198 -0.003240280 -0.004759462 -0.002146231 0.011579899 0.013764142 -0.001313741 -0.001976064 -0.003491370 -0.007739441 0.000238885 0.005907854 -0.006508122 0.005331507 -0.001407215 0.002056337 0.006270769 -0.001733087 0.003210933 -0.004743686 0.000043152 0.006724351 0.039000716 0.007459402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.436286823325 -735.436303637082 -0.000016813757 -735.436303622949 0.000000014133 -735.436303670661 -0.000000047712 -735.436303674088 -0.000000003427 -735.436303674855 -0.000000000767 -735.436303674907 -0.000000000052 -735.436303674954 -0.000000000046 -735.436303675 8 7.315654790031e+02 -4.409670497300e+03 1.593486521532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 Requested convergence on RMS density matrix=1.00D-08 within 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= 23871 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 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 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5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13236 0.85939 0.94246 0.93816 1.27706 1.11603 1.04008 0.48167 0.32411 0.34770 1.13254 0.85915 0.97731 0.86359 1.30799 1.09341 0.96615 0.40730 0.23904 0.34785 1.17456 0.81374 0.73537 0.56861 0.90298 0.87060 0.69781 0.00888 -0.00383 -0.04001 1.17436 0.81379 0.71709 0.58173 0.86242 0.86908 0.85125 -0.03289 -0.01428 -0.04101 1.17433 0.81401 0.71943 0.61611 0.86451 0.86185 0.88841 0.02731 0.08949 0.06158 1.17427 0.81402 0.71768 0.68829 0.85536 0.88579 0.92515 0.08974 0.16949 0.27636 1.17428 0.81411 0.71683 0.67298 0.85779 0.88656 0.91624 0.08369 0.14821 0.28912 1.17432 0.81398 0.71930 0.61446 0.86250 0.86030 0.89818 0.02355 0.02193 0.13909 1.17426 0.81415 0.71759 0.66181 0.87230 0.88947 0.90318 0.12544 0.16156 0.16826 1.17429 0.81419 0.72207 0.65626 0.86515 0.87476 0.91516 0.08426 0.11410 0.19647 1.17471 0.81367 0.79320 0.37303 0.90887 0.86493 0.64949 0.08352 0.02696 0.16550 1.17425 0.81413 0.72349 0.65529 0.89951 0.87729 0.90674 0.19377 0.10901 0.19996 1.17422 0.81422 0.72042 0.73748 0.93177 0.93187 0.84906 0.24691 0.22688 0.14959 1.17423 0.81429 0.72147 0.71734 0.92184 0.90058 0.88738 0.24985 0.21641 0.16309 1.17451 0.81397 0.75914 0.37860 0.87830 0.81718 0.83749 -0.12583 -0.00627 -0.01469 1.17421 0.81429 0.72337 0.74027 0.92067 0.90027 0.90532 0.23530 0.20027 0.21959 1.17440 0.81418 0.74490 0.64289 0.91245 0.85487 0.85999 0.22858 0.27429 0.23163 0.51392 0.25442 0.51387 0.25249 0.51348 0.26396 0.51220 0.24530 0.51453 0.26347 0.51317 0.29062 0.51361 0.26079 0.51496 0.28216 0.51430 0.28741 0.51163 0.23601 0.50935 0.27014 0.50954 0.24152 0.51247 0.25562 0.51001 0.25373 0.51572 0.26319 0.51284 0.25683 0.51529 0.27082 0.51136 0.26326 0.48826 0.18356 0.50925 0.25963 0.50850 0.26787 0.51055 0.26212 0.51300 0.27285 0.51617 0.25492 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 O O 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 H H H H H H -0.459034 -0.194338 0.271276 0.218454 -0.117017 -0.596152 -0.559799 -0.127594 -0.488042 -0.416713 0.146123 -0.553428 -0.782431 -0.766495 0.487591 -0.833545 -0.738188 0.231655 0.233643 0.222561 0.242503 0.221994 0.196202 0.225601 0.202884 0.198286 0.252360 0.220514 0.248940 0.231916 0.236257 0.221093 0.230327 0.213887 0.225385 0.328186 0.231119 0.223628 0.227333 0.214147 0.228910 0.00000 6.42688926e-01 -9.83182990e-01 6.14193718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6336 -2.4990 1.5611 3.3691 -107.7079 -109.4217 -105.5322 8.5351 -4.6760 1.0513 -0.1539 -1.8678 2.0217 8.5351 -4.6760 1.0513 -11.9856 -21.4173 -8.7607 15.1435 -37.7568 -1.5836 -5.2563 10.7136 -3.1832 -0.9002 -3642.1768 -1320.4204 -697.4239 -6.5200 -21.8551 41.7990 -47.7936 -39.4418 -75.8270 -908.8694 -728.8072 -321.1632 5.1587 -14.4856 -4.5663 0 -735.4363037 8.919E-9 1.602E-5 -0.1144447,-1.3886602,1.5031049,6.345672,-3.476487,0.7816106 C01 [X(C15H24O2)] 0.6426889 -0.983183 0.6141937 @ -0.000025400 0.000009597 -0.000004567 0.000009607 -0.000020497 0.000008879 0.000006678 0.000012183 0.000011354 -0.000017151 -0.000010550 0.000024403 0.000011295 0.000011850 -0.000014909 0.000001519 0.000023426 0.000005302 -0.000003648 -0.000004480 -0.000022190 0.000005833 -0.000083465 -0.000015232 -0.000014869 0.000021457 0.000014871 0.000006591 -0.000020234 -0.000018449 0.000000797 0.000016802 -0.000057278 0.000015503 0.000026103 0.000025468 0.000013641 0.000000854 -0.000013516 -0.000002871 0.000013561 0.000008855 -0.000018466 -0.000029245 -0.000018302 -0.000008001 0.000006433 0.000033352 0.000006344 0.000019728 0.000030794 0.000000035 -0.000008807 0.000010586 -0.000008114 0.000015235 0.000021107 -0.000007636 -0.000009063 0.000009516 -0.000001620 -0.000003043 -0.000017755 0.000009497 0.000003581 -0.000007792 0.000019089 -0.000008673 -0.000014290 -0.000012980 -0.000010816 -0.000005885 0.000013170 0.000000980 0.000002614 0.000005850 0.000008476 -0.000010215 -0.000000841 -0.000000402 0.000004881 -0.000001855 0.000012234 -0.000009822 0.000015798 0.000002742 -0.000008166 -0.000019639 0.000001710 -0.000002360 0.000007658 -0.000001016 -0.000004759 -0.000009887 0.000031352 0.000001485 -0.000010684 -0.000002350 0.000001985 0.000005300 0.000011276 -0.000001827 -0.000005893 0.000017476 0.000010254 -0.000000525 -0.000027262 0.000007281 0.000010829 -0.000000449 0.000000553 0.000013565 -0.000011164 0.000002610 -0.000019216 -0.000003556 0.000015208 -0.000003889 0.000005419 0.000007425 0.000014587 -0.000017403 -0.000011471 212.15929999999992 AuxInfo=1/0/N:17,16,14,13,10,12,9,7,6,15,5,8,11,4,3,2,1/CRV:1.3,10.3,13.3,16.1/rA:41OO1CCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s4;s5;s8;s15;s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178931 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,13,10,12,9,7,6,15,5,8,11,4,3,2,1/CRV:1.3,10.3,13.3,16.1/rA:41OO1CCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s4;s5;s8;s15;s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18431.inp" -scrdir="/scratch/" chk=000178931-Freq.chk nprocshared=4 mem=7GB #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 000178931 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 16 16 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 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 (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| 0.000470 0.000130 0.100278 0.020181 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.826632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.1822053350 218 504 218 65 65 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 41 41 41 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,13,10,12,9,7,6,15,5,8,11,4,3,2,1/CRV:1.3,10.3,13.3,16.1/rA:41OO1CCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s4;s5;s8;s15;s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.564634 0.000000 1.500119 3.566879 0.000000 2.482932 2.458988 1.580523 0.000000 2.349698 4.204141 1.562283 2.660582 0.000000 2.472520 4.865787 1.549285 2.576818 2.601576 0.000000 2.945801 2.804521 2.556400 1.558273 3.990019 2.977146 0.000000 2.990842 5.076332 2.586588 3.047084 3.985460 1.561533 2.577232 0.000000 3.529897 4.344429 2.995685 2.583701 4.506428 2.551848 1.546555 1.548835 0.000000 2.787455 3.592479 2.547501 3.062198 1.554689 3.951731 4.437902 5.123435 5.372379 0.000000 2.867269 1.260107 2.523092 1.548469 3.009107 3.910130 2.557370 4.437491 3.943088 2.559033 0.000000 3.374889 2.441299 2.972399 2.609894 2.599783 4.457990 3.954445 5.383497 5.174992 1.555137 1.527244 0.000000 3.907111 3.383792 2.636821 1.561306 3.280934 3.170548 2.527308 3.761644 3.117644 3.801288 2.502211 3.163840 0.000000 3.807772 5.185266 2.655570 3.420916 1.547950 3.153894 4.830109 4.668422 5.137589 2.577202 3.925744 3.330582 3.318133 0.000000 4.371243 6.583589 3.940650 4.478863 5.148680 2.555526 3.963781 1.533426 2.593889 6.451099 5.931160 6.815233 4.902994 5.572955 0.000000 4.746993 7.559829 4.535276 5.467145 5.467512 3.118625 5.163026 2.588161 3.969523 6.842406 6.824282 7.507516 6.006242 5.896043 1.522245 0.000000 5.534920 7.249282 4.964785 5.181602 6.209656 3.627919 4.480937 2.549874 2.944335 7.494730 6.682661 7.672618 5.319969 6.461520 1.360434 2.507370 0.000000 2.394561 5.012506 2.114881 3.530067 1.109709 2.779705 4.651438 4.148410 4.988252 2.153945 3.907140 3.501999 4.287578 2.147185 5.159489 5.168127 6.353161 0.000000 2.689509 5.662669 2.159085 3.520025 2.734909 1.105864 3.971341 2.201643 3.511669 4.167161 4.677629 5.004341 4.166086 3.284889 2.785461 2.758466 4.020296 2.465025 0.000000 3.443904 5.308495 2.198246 2.862182 2.924955 1.106462 3.400169 2.181720 2.844026 4.342947 4.277770 4.726961 2.864534 2.911752 2.782490 3.459417 3.552182 3.278571 1.782419 0.000000 3.949714 2.728438 3.513460 2.178871 4.818248 3.974488 1.104975 3.528393 2.187741 5.086112 2.816514 4.287867 2.678913 5.523482 4.773144 6.089207 5.044133 5.594162 5.014751 4.217413 0.000000 2.660459 2.674385 2.871998 2.205215 4.283355 3.445779 1.109617 2.914881 2.198743 4.535617 2.726489 4.139028 3.492651 5.390353 4.332436 5.369862 4.984685 4.788124 4.261488 4.126002 1.746650 0.000000 2.611117 5.059758 2.811805 3.420010 4.198349 2.164453 2.828720 1.115280 2.167871 5.168640 4.561617 5.525929 4.475396 5.170424 2.125554 2.744527 3.242932 4.184961 2.479246 3.076330 3.838664 2.721252 0.000000 4.251873 4.890813 3.986218 3.531761 5.531317 3.511397 2.179346 2.184881 1.106921 6.324252 4.728575 6.071955 4.099829 6.233970 2.841478 4.227026 2.910432 5.946078 4.352440 3.857663 2.527541 2.484796 2.483639 0.000000 4.319503 4.814679 3.445542 2.881619 4.795240 2.860260 2.181615 2.180891 1.107634 5.745023 4.320212 5.456366 2.815926 5.099366 2.823681 4.286966 2.804719 5.386800 3.873652 2.707546 2.485066 3.101677 3.084940 1.772251 0.000000 3.806543 4.495807 3.507911 4.051343 2.189745 4.776296 5.493307 6.074649 6.383576 1.107195 3.501526 2.184944 4.537582 2.683038 7.318864 7.608863 8.365249 2.588432 4.866027 5.037431 6.098333 5.637137 6.162832 7.369832 6.671089 0.000000 2.461840 3.645077 2.842709 3.484456 2.173187 4.247771 4.607444 5.243446 5.580603 1.103022 2.865893 2.170373 4.543995 3.484757 6.602681 6.889971 7.735087 2.347819 4.343826 4.869508 5.320662 4.437212 5.050143 6.422739 6.139942 1.785381 0.000000 4.194488 3.079153 3.436032 2.923382 2.929647 4.748388 4.361821 5.767621 5.473633 2.193188 2.152669 1.109250 2.888148 3.117128 7.107978 7.865309 7.850490 3.948659 5.354107 4.759683 4.563937 4.782323 6.101201 6.430819 5.533855 2.472168 3.084356 0.000000 4.057954 2.543128 3.947418 3.529680 3.550113 5.473291 4.692253 6.311224 6.039166 2.205241 2.145963 1.103615 4.130368 4.318298 7.783632 8.462513 8.652022 4.315443 5.979669 5.809243 4.906897 4.703983 6.339398 6.850066 6.385116 2.571362 2.466615 1.780782 0.000000 4.267718 4.357237 2.892031 2.218373 3.640410 2.844943 2.819455 3.352157 2.816626 4.511505 3.484636 4.136950 1.102751 3.458307 4.219710 5.360519 4.492389 4.509376 3.845164 2.241798 3.067634 3.878633 4.268196 3.810600 2.218395 5.218338 5.246093 3.851896 5.156946 0.000000 4.669948 3.279379 3.574401 2.187897 4.285342 4.126104 2.701234 4.433881 3.437581 4.567556 2.762141 3.606706 1.105492 4.351994 5.552745 6.794506 5.783100 5.313954 5.172166 3.842102 2.380150 3.662249 5.116275 4.229983 3.052704 5.298279 5.260624 3.271740 4.391076 1.783386 0.000000 4.287447 3.762974 2.962578 2.233755 3.046251 3.647704 3.512973 4.561564 4.140091 3.432810 2.735647 2.827895 1.099844 2.727804 5.662789 6.611911 6.152044 4.118705 4.480991 3.240944 3.690287 4.374501 5.253687 5.161812 3.828395 3.939589 4.361523 2.231284 3.801989 1.775985 1.781659 0.000000 4.124713 5.799353 2.853972 3.692520 2.218523 2.766360 4.897741 4.265237 4.866673 3.546287 4.555967 4.242753 3.431127 1.104442 4.912028 5.188707 5.723810 2.588230 2.836593 2.248310 5.628408 5.558446 4.914872 5.949588 4.703975 3.757679 4.354383 4.015350 5.287784 3.209590 4.501085 3.028111 0.000000 4.366539 4.928642 3.109137 3.355646 2.226496 3.749954 4.837227 5.137160 5.294875 2.799306 3.704437 3.044863 2.862843 1.103858 6.105063 6.637967 6.840892 3.089607 4.129167 3.355251 5.330975 5.510980 5.731772 6.395885 5.115351 2.847037 3.859018 2.487058 4.011400 3.151710 3.758402 1.993388 1.784814 0.000000 4.483980 5.987380 3.560078 4.440109 2.174647 4.048839 5.868669 5.600249 6.190571 2.882943 4.748319 3.878547 4.382688 1.105599 6.428055 6.554070 7.371624 2.382207 3.940596 3.857568 6.579504 6.347063 6.017222 7.276912 6.182707 2.574333 3.719569 3.660727 4.714809 4.541911 5.381180 3.687327 1.779612 1.774985 0.000000 0.989655 3.473743 2.051149 2.581590 3.241421 2.716863 2.478143 2.677928 3.035112 3.637465 3.060315 3.932042 4.083192 4.620249 4.089189 4.613891 5.172255 3.349522 3.086704 3.725935 3.473988 1.932464 2.093252 3.559122 3.985523 4.701394 3.280145 4.759324 4.548694 4.398777 4.690836 4.677517 4.832559 5.092657 5.385328 0.000000 4.690130 7.650937 4.323913 5.442237 4.970601 2.895372 5.453757 2.952313 4.405072 6.430611 6.770045 7.241285 5.878113 5.222287 2.188293 1.107144 3.195912 4.584696 2.269821 3.098201 6.422557 5.745384 3.235767 4.891211 4.616050 7.075308 6.559578 7.529199 8.228568 5.227471 6.781184 6.314882 4.450936 6.042259 5.764906 4.788950 0.000000 4.420309 7.454356 4.567551 5.593669 5.508301 3.384854 5.233103 2.794729 4.223445 6.753106 6.803082 7.492145 6.391637 6.188606 2.180145 1.107668 3.288048 5.081780 2.906036 4.015606 6.218786 5.209631 2.489526 4.393508 4.786082 7.551217 6.623076 7.994874 8.363044 5.905407 7.179333 7.008980 5.635719 6.996079 6.797007 4.223318 1.776883 0.000000 5.840768 8.578702 5.612751 6.474681 6.529396 4.157741 6.076535 3.531485 4.759078 7.929859 7.870031 8.581677 6.910343 6.854949 2.181253 1.103203 2.629263 6.218272 3.810644 4.354984 6.932355 6.302442 3.708766 4.860760 4.965262 8.675647 7.989878 8.902062 9.547830 6.172666 7.649936 7.533229 6.065284 7.579469 7.485775 5.662808 1.784001 1.791465 0.000000 6.494320 8.344443 5.945956 6.250270 7.106090 4.525877 5.576585 3.550125 4.038047 8.454780 7.760309 8.706492 6.325377 7.265751 2.143059 2.730035 1.096527 7.164654 4.748536 4.384649 6.120235 6.054056 4.146350 3.922051 3.846492 9.284194 8.694004 8.859833 9.701686 5.434535 6.793741 7.108551 6.437732 7.686776 8.112793 6.154400 3.418526 3.583158 2.387563 0.000000 5.740676 6.891262 5.077034 4.952676 6.399977 3.938567 4.108475 2.818855 2.597123 7.574007 6.427932 7.528343 4.936455 6.626086 2.157383 3.524179 1.094200 6.718061 4.574355 3.768582 4.453184 4.722989 3.597670 2.438499 2.218598 8.476833 7.873891 7.642493 8.481334 4.119725 5.209105 5.852011 5.957798 6.837312 7.617961 5.311399 4.157287 4.224697 3.721514 1.860696 0.000000 C15H24O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,13,10,12,9,7,6,15,5,8,11,4,3,2,1/CRV:1.3,10.3,13.3,16.1/rA:41OO1CCCCCCCCC3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s4;s5;s8;s15;s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8054470 0.3370987 0.2902493 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= 11325 NPrTT= 56374 LenC2= 10643 LenP2D= 35296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.67D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.013929575350 -735.167608119514 -0.153678544164 -735.334743388992 -0.167135269478 -734.363996118430 0.970747270561 -735.318457438747 -0.954461320316 -735.436037209416 -0.117579770669 -735.436242241988 -0.000205032572 -735.436372465130 -0.000130223142 -735.436381743166 -0.000009278036 -735.436297999973 0.000083743193 -735.436297586600 0.000000413373 -735.436298420729 -0.000000834129 -735.436298506360 -0.000000085631 -735.436298548628 -0.000000042268 -735.436298550415 -0.000000001787 -735.436298550497 -0.000000000082 -735.436298550491 0.000000000006 -735.436298550510 -0.000000000019 -735.436298551 18 7.315656506456e+02 -4.409670775542e+03 1.593486621011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 Requested convergence on RMS density matrix=1.00D-08 within 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187734. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 1.77D+02 5.27D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 5.26D+01 1.87D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 5.63D-02 1.94D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 1.75D-05 4.76D-04. 56 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.27D-09 2.35D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 5.34D-14 1.94D-08. 1 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 1.29D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 552 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.289 5.416 158.576 -7.782 -3.409 135.045 266.026 9.577 279.469 -24.188 -6.942 255.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3726.700S 2017-09-12T20:01:13.000+02:00 -18.75739 -18.75008 -9.98126 -9.96396 -9.92353 -9.91462 -9.91285 -9.90721 -9.89997 -9.89874 -9.89785 -9.89734 -9.89651 -9.89466 -9.89118 -9.89025 -9.88455 -0.94607 -0.92703 -0.77257 -0.74719 -0.72385 -0.69279 -0.67494 -0.66028 -0.62340 -0.61672 -0.59739 -0.56887 -0.56277 -0.51597 -0.50120 -0.46980 -0.46481 -0.44323 -0.43177 -0.42396 -0.41631 -0.40265 -0.39442 -0.38514 -0.37859 -0.37172 -0.36814 -0.36120 -0.35532 -0.35457 -0.35112 -0.33940 -0.33437 -0.32883 -0.32098 -0.31661 -0.31436 -0.31102 -0.30367 -0.29155 -0.28899 -0.27816 -0.27525 -0.26920 -0.25572 -0.22431 -0.21466 -0.19078 -0.05931 -0.01911 0.03624 0.06193 0.07946 0.08519 0.08602 0.09549 0.09935 0.10287 0.10650 0.11717 0.12019 0.12690 0.12828 0.13793 0.14069 0.14254 0.14527 0.15375 0.15596 0.15836 0.16489 0.17156 0.17342 0.18132 0.18297 0.18874 0.19441 0.20062 0.20644 0.21103 0.21268 0.21855 0.22543 0.23069 0.23599 0.24081 0.24471 0.25033 0.25597 0.26123 0.27721 0.28576 0.28963 0.29717 0.30977 0.31693 0.32284 0.33061 0.33882 0.34268 0.34448 0.34898 0.37022 0.37622 0.38532 0.38937 0.39850 0.40217 0.40778 0.40831 0.42986 0.44619 0.45090 0.45289 0.46034 0.47320 0.48415 0.49281 0.50233 0.51282 0.51463 0.52524 0.52910 0.54623 0.55543 0.56888 0.58825 0.59603 0.60497 0.61473 0.63045 0.64698 0.67791 0.71478 0.72580 0.73962 0.76161 0.80961 0.83128 0.85055 0.86395 0.88178 0.89199 0.91068 0.92341 0.93019 0.93263 0.94441 0.95749 0.97876 0.99919 1.00769 1.02913 1.04416 1.05299 1.06966 1.07323 1.08272 1.09497 1.10641 1.11652 1.12938 1.14703 1.15355 1.16353 1.18150 1.18714 1.19258 1.20019 1.22207 1.24262 1.24597 1.27105 1.29731 1.32078 1.32741 1.36211 1.40325 1.42755 1.45761 1.52831 1.54942 1.69325 1.78618 22.39460 22.47514 22.56558 22.58881 22.61103 22.62294 22.62746 22.65105 22.67247 22.67884 22.69439 22.70236 22.71124 22.72907 22.75476 41.54708 41.57471 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 O O 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 H H H H H H -0.459056 -0.194322 0.271560 0.218601 -0.117340 -0.595988 -0.559872 -0.128172 -0.487266 -0.416568 0.145925 -0.553407 -0.782628 -0.766407 0.487781 -0.833593 -0.738368 0.231624 0.233627 0.222489 0.242482 0.221961 0.196335 0.225487 0.202699 0.198309 0.252342 0.220503 0.248934 0.231956 0.236326 0.221136 0.230228 0.213881 0.225380 0.328221 0.231137 0.223656 0.227351 0.214128 0.228927 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 O O C C C C C C C C C C C C C C C -0.130835 -0.194322 0.271560 0.218601 0.114284 -0.139872 -0.095428 0.068163 -0.059079 0.034083 0.145925 -0.083970 -0.093211 -0.096918 0.487781 -0.151449 -0.295313 0.00000 -6.40652213e-01 8.46940633e-01 7.93320668e-01 1.84289348e+02 5.41571221e+00 1.58576210e+02 -7.78233828e+00 -3.40927890e+00 1.35044611e+02 -19.6078 -12.6581 -0.0005 -0.0001 0.0006 19.0619 35.0294 63.0904 80.1844 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 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 34.6611 63.0807 80.1714 119.8863 126.2095 132.3673 160.4831 169.8563 192.2152 208.1765 215.2024 233.3195 266.3886 271.7828 294.8998 315.7142 341.4679 344.9045 356.6110 379.9611 412.4248 440.1913 452.3139 464.1769 480.3814 500.0460 510.2143 543.9715 552.3270 592.4913 633.9924 699.1044 714.1639 776.2805 785.4211 803.9620 824.5621 844.4909 882.9986 903.2044 917.0715 931.4846 938.0672 946.8117 959.1122 980.0497 988.5486 1001.9949 1009.7738 1024.8851 1032.8913 1046.9309 1071.1996 1083.8366 1099.6309 1113.4875 1140.4025 1144.8817 1160.8316 1171.9515 1183.5013 1208.4878 1232.0453 1239.1239 1253.2820 1255.8176 1264.6305 1297.4784 1300.8711 1308.0076 1315.3465 1324.0740 1329.2830 1336.4350 1352.9191 1364.2315 1384.6804 1394.5256 1396.1936 1426.8871 1446.4896 1451.2392 1463.9175 1465.1945 1466.4770 1473.2212 1476.5510 1482.4702 1484.2903 1490.7086 1502.7620 1618.3705 1663.1278 2910.8450 2966.6232 2967.8338 2976.7654 2978.1114 2981.8093 2986.6523 2989.3580 2996.4448 3001.8104 3037.1136 3039.9786 3046.7399 3051.6904 3064.6509 3071.4522 3078.3348 3081.5601 3085.0423 3085.7109 3099.8002 3119.2871 3199.4917 3571.5533 2.6849 4.3171 3.3382 2.4255 3.2042 1.4335 1.3102 1.7306 2.1406 3.0336 1.4041 1.6311 2.6904 2.7651 1.9816 3.2661 2.5249 2.5346 2.7793 2.3532 2.8290 2.6767 2.8557 2.5431 2.9023 3.6470 2.9001 2.5408 3.3705 3.0754 3.4600 1.3579 2.1394 2.7145 1.6299 2.2425 2.6894 2.4532 2.5225 1.9315 1.8074 1.3380 1.9617 1.8477 1.7971 1.8571 1.5585 2.0609 1.5865 1.7358 1.6625 1.5795 1.9257 1.8212 1.8552 3.2843 2.2283 1.8915 2.4647 1.5936 2.0371 1.5776 1.6940 1.3872 1.8060 1.8182 1.4222 1.4253 1.2862 1.4844 1.5624 1.5824 1.6759 1.3989 1.4284 1.6835 1.2131 1.2159 1.2045 1.1881 1.0829 1.0851 1.0766 1.0542 1.0622 1.0600 1.0591 1.0638 1.0754 1.0622 1.0566 10.5022 4.8071 1.0801 1.0381 1.0693 1.0810 1.0643 1.0599 1.0405 1.0545 1.0417 1.0659 1.0983 1.0968 1.0950 1.1010 1.0954 1.0984 1.0985 1.0980 1.0986 1.0982 1.0631 1.0952 1.1128 1.0651 0.0019 0.0101 0.0126 0.0205 0.0301 0.0148 0.0199 0.0294 0.0466 0.0775 0.0383 0.0523 0.1125 0.1203 0.1015 0.1918 0.1735 0.1776 0.2082 0.2002 0.2835 0.3056 0.3442 0.3228 0.3946 0.5373 0.4448 0.4430 0.6058 0.6361 0.8194 0.3910 0.6429 0.9638 0.5924 0.8540 1.0773 1.0308 1.1588 0.9284 0.8956 0.6840 1.0170 0.9759 0.9740 1.0509 0.8973 1.2191 0.9531 1.0742 1.0450 1.0200 1.3019 1.2605 1.3217 2.3992 1.7074 1.4608 1.9568 1.2896 1.6811 1.3575 1.5151 1.2549 1.6714 1.6894 1.3401 1.4137 1.2824 1.4963 1.5927 1.6345 1.7448 1.4721 1.5405 1.8460 1.3704 1.3931 1.3834 1.4252 1.3350 1.3465 1.3593 1.3335 1.3459 1.3554 1.3605 1.3775 1.3959 1.3907 1.4058 16.2063 7.8340 5.3919 5.3827 5.5494 5.6435 5.5617 5.5525 5.4684 5.5523 5.5106 5.6589 5.9687 5.9719 5.9885 6.0411 6.0618 6.1049 6.1331 6.1430 6.1607 6.1607 6.0184 6.2787 6.7117 8.0050 0.2164 4.1025 3.8163 2.5834 0.2764 0.1939 0.8696 0.9192 5.2806 4.3936 85.4433 30.4585 1.8926 5.0443 0.2091 8.6920 1.8769 3.7312 1.8353 3.4820 1.3256 3.5654 4.0513 0.8095 0.2950 5.8104 1.9770 12.1252 3.3555 0.3867 0.7921 0.9725 1.8687 1.6727 7.9195 4.1025 12.2559 4.5529 3.1056 13.7454 20.3588 74.6157 8.6888 1.2595 16.6561 3.9777 13.6061 9.6654 5.1850 19.8829 16.4188 5.8908 1.0794 18.5951 7.3920 5.4944 8.4009 23.4066 8.4151 3.5376 1.2027 4.9276 9.1739 13.5860 14.7158 29.6950 10.6916 8.3953 2.6238 6.2320 14.1271 2.6384 18.5755 3.7129 0.8811 0.1586 12.4765 25.2766 25.5915 2.0415 7.3911 21.7744 9.7163 12.7663 16.2555 20.2895 20.5541 2.4493 11.0782 9.2396 15.3601 148.3318 33.6634 21.5955 22.9608 19.2527 12.8586 15.0947 25.2689 8.9364 28.0674 39.4164 55.0364 22.2623 40.5364 25.9515 31.9540 16.1502 51.4316 23.8387 25.6657 31.2274 28.6168 9.8547 27.5352 24.9214 1.3971 8 8 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 1 1 1 1 1 1 -0.01 -0.03 -0.02 0.02 -0.02 0.07 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.01 0.00 0.03 0.00 0.01 0.01 -0.02 0.03 0.01 0.00 0.03 -0.06 0.00 -0.01 0.01 0.07 0.14 0.23 -0.07 -0.14 -0.17 0.00 -0.02 -0.07 0.00 -0.01 -0.03 0.01 0.02 -0.02 0.00 0.01 0.03 0.02 -0.02 0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.03 -0.02 -0.02 -0.02 0.00 0.00 -0.06 0.00 -0.04 -0.03 -0.01 0.04 0.01 0.01 0.00 0.02 -0.03 0.01 -0.01 0.00 0.04 0.02 -0.04 0.06 0.00 0.00 0.05 -0.07 -0.01 0.05 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