Gaussian 09 GINC-KIMIK2063 CBGUSER 000133259 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.22769999999974 0 1 AuxInfo=1/0/N:15,12,13,11,21,22,18,26,23,9,10,16,17,25,19,20,14,24,27,8,7,5,6,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1,27.1/rA:47O1O1OO1NNN2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s1s5s10;s11;s5;;s16s17;s7s17;s6s8s17;s16;s19s21;s6s7;s2s6;s24;s8s25;s3s4s25;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s5;s18;s21;s22;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3787.inp" -scrdir="/scratch/" chk=000133259.chk nprocshared=4 mem=3GB #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 000133259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 19 21 21 22 23 24 25 25 26 14 24 27 47 27 14 16 41 20 23 24 19 23 20 26 10 11 12 28 13 14 29 15 30 31 32 33 34 35 36 37 38 39 40 18 21 18 19 20 42 22 22 43 44 45 25 26 27 46 1.2279 1.2294 1.3451 0.981 1.2241 1.4043 1.3954 1.0176 1.4 1.3855 1.3976 1.4022 1.2927 1.298 1.3669 1.5567 1.5443 1.5343 1.099 1.5311 1.5375 1.099 1.5233 1.0949 1.0953 1.0947 1.0952 1.0947 1.0941 1.0963 1.0939 1.0939 1.0945 1.0951 1.3944 1.393 1.3999 1.3995 1.4823 1.0873 1.3996 1.3954 1.0807 1.0877 1.1007 1.4846 1.3372 1.4644 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A83 A84 27 14 14 16 20 20 23 19 20 10 10 10 11 11 12 9 9 9 13 13 14 9 9 9 15 15 30 9 9 9 32 32 33 10 10 10 35 35 36 1 1 5 11 11 11 38 38 39 5 5 18 18 18 19 16 16 17 7 7 17 6 6 8 16 16 22 19 19 21 6 6 7 2 2 6 24 24 26 8 8 25 3 3 4 3 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 47 16 41 41 23 24 24 23 26 11 12 28 12 28 28 13 14 29 14 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 10 10 38 39 40 39 40 40 18 21 21 19 20 20 17 42 42 17 22 22 8 17 17 22 43 43 21 44 44 7 45 45 6 25 25 26 27 27 25 46 46 4 25 25 112.1731 128.2634 116.7453 114.9899 119.9918 120.8032 119.205 117.4664 116.8581 110.7671 112.5163 107.2259 111.4385 107.4028 107.1986 113.8631 110.8201 107.5552 110.5519 106.1749 107.5291 113.4999 110.1916 110.7846 106.8464 108.1307 107.1122 111.7205 110.6452 111.0727 108.2757 107.9114 107.0377 112.304 110.1406 111.5554 106.8647 108.3998 107.3428 126.2837 121.5161 112.1993 111.6484 111.0898 109.9693 108.6679 107.3508 107.971 120.0032 119.9265 120.0702 120.587 120.9887 118.4243 119.7672 119.4693 120.7635 122.1081 118.912 118.9799 124.0251 115.8655 120.1093 120.0288 124.464 115.5072 120.5669 120.1381 119.295 126.1437 114.7814 119.0748 125.8024 119.8362 114.3613 118.4372 123.4702 118.0926 125.5144 113.6895 120.7954 126.9596 109.97 123.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 16 16 41 41 14 14 41 41 23 23 24 24 20 20 24 24 20 20 23 23 23 23 19 19 26 26 20 20 11 11 11 12 12 12 28 28 28 10 10 10 12 12 12 28 28 28 10 10 10 11 11 11 28 28 28 9 9 9 14 14 14 29 29 29 9 9 13 13 29 29 9 9 9 30 30 30 31 31 31 5 5 21 21 5 5 18 18 19 19 20 20 18 18 20 20 18 18 19 19 7 7 17 17 16 16 43 43 2 2 6 6 24 24 27 27 24 24 26 26 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 27 27 14 14 14 14 16 16 16 16 20 20 20 20 23 23 23 23 24 24 24 24 19 19 23 23 20 20 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 4 25 1 10 1 10 18 21 18 21 8 17 8 17 7 45 7 45 2 25 2 25 17 22 6 45 6 17 25 46 13 14 29 13 14 29 13 14 29 15 30 31 15 30 31 15 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 5 1 5 1 5 38 39 40 38 39 40 38 39 40 17 42 17 42 22 43 22 43 16 42 16 42 7 22 7 22 6 8 6 8 21 44 21 44 19 44 19 44 26 27 26 27 8 46 8 46 3 4 3 4 -0.1266 -179.8719 0.3274 179.9977 179.873 -0.4567 -179.914 -0.0008 0.5337 -179.5532 179.8484 -0.1239 -0.1576 179.8701 0.0156 -179.9233 -179.9785 0.0826 -179.625 0.2804 0.3691 -179.7255 -0.0546 179.9277 0.0783 -179.9851 -0.0569 179.9143 0.1275 -179.5688 -68.3164 57.0573 174.3329 57.1592 -177.4672 -60.1915 174.7818 -59.8446 57.431 -177.5449 -57.7685 60.5856 56.3759 176.1524 -65.4935 -60.752 59.0244 177.3785 -73.5453 47.1728 165.9058 51.5641 172.2823 -68.9847 168.8159 -70.4659 48.267 61.0019 179.9779 -60.9273 -64.5139 54.4621 173.5568 179.1481 -61.8759 57.2188 -92.6883 87.6235 34.5263 -145.1619 150.0201 -29.6681 -67.8289 53.6488 173.1193 170.5086 -68.0137 51.4568 55.5066 176.9844 -63.5451 179.9366 -0.0572 0.0235 -179.9703 -179.949 0.1284 -0.0359 -179.9585 0.0105 -179.9958 -179.9838 0.0099 179.9506 -0.0317 -0.0549 179.9628 -179.8652 0.1613 0.1403 -179.8331 -179.9636 0.0115 0.0193 179.9944 0.0143 -179.961 179.9437 -0.0317 179.6982 -0.2585 -0.2133 179.83 0.0141 179.6902 179.9731 -0.3507 -30.2922 149.9507 149.751 -30.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 15408 LenP2D= 47339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.28D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00213 0.00322 0.00341 0.00379 0.00472 0.00566 0.01331 0.01431 0.01627 0.01657 0.01690 0.01746 0.01754 0.01873 0.01901 0.01981 0.02033 0.02075 0.02122 0.02130 0.02157 0.02160 0.02224 0.02409 0.02435 0.02519 0.02591 0.02721 0.03406 0.03462 0.03652 0.03909 0.04069 0.04611 0.04763 0.04899 0.05145 0.05416 0.05468 0.05504 0.05525 0.05606 0.05616 0.05882 0.06820 0.08449 0.12226 0.13329 0.14670 0.15802 0.15988 0.16000 0.16000 0.16001 0.16002 0.16003 0.16009 0.16019 0.16032 0.16058 0.16073 0.16115 0.16257 0.17132 0.17359 0.17894 0.18369 0.19449 0.22205 0.22526 0.22895 0.23229 0.23348 0.23685 0.23923 0.24642 0.24999 0.25000 0.25017 0.25028 0.25115 0.25263 0.25484 0.26743 0.27550 0.28206 0.28634 0.29055 0.29844 0.30392 0.33304 0.33615 0.33755 0.33838 0.34112 0.34161 0.34232 0.34240 0.34260 0.34302 0.34306 0.34350 0.34361 0.34449 0.34494 0.34988 0.35092 0.35159 0.35398 0.35586 0.35875 0.38037 0.39792 0.40386 0.42234 0.43138 0.43866 0.44755 0.45054 0.45360 0.46103 0.46297 0.46789 0.48340 0.50335 0.52114 0.54317 0.55763 0.58093 0.63952 0.66871 0.86025 0.90614 0.93535 RFO step: Lambda=-4.84933138D-08. 1 2 0.00088381 0.00000039 0.00000023 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 R43 R44 R45 R46 R47 R48 R49 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 A83 A84 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 2.39159 2.36811 2.63034 1.88363 2.38162 2.65816 2.67650 1.93379 2.65267 2.67440 2.84773 2.65606 2.48920 2.55568 2.58111 2.98648 2.93531 2.92600 2.10326 2.91908 2.90585 2.10100 2.91954 2.09091 2.09393 2.08921 2.09105 2.08626 2.08250 2.08769 2.08533 2.08875 2.09163 2.08856 2.66654 2.71423 2.67246 2.71620 2.74895 2.07075 2.68428 2.64343 2.06211 2.06670 2.06338 2.75176 2.66124 2.80554 2.06906 1.88667 2.25408 2.01596 2.01301 2.10528 2.13997 2.03794 2.05795 2.04701 1.96498 1.92351 1.86478 1.95724 1.87350 1.87442 1.98842 1.91596 1.85503 1.91617 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0.00019 -0.00032 -0.00043 -0.00040 -0.00022 -0.00032 -0.00030 -0.00025 -0.00036 -0.00033 0.00055 0.00048 0.00055 0.00045 0.00039 0.00045 0.00054 0.00047 0.00054 0.00065 0.00064 0.00065 0.00077 0.00076 0.00077 0.00065 0.00065 0.00065 -0.00044 -0.00040 -0.00037 -0.00035 -0.00031 -0.00028 -0.00035 -0.00031 -0.00029 -0.00039 -0.00017 -0.00047 -0.00025 -0.00044 -0.00023 0.00034 0.00032 0.00032 0.00042 0.00040 0.00040 0.00037 0.00035 0.00034 0.00010 0.00002 0.00001 -0.00007 -0.00009 -0.00006 0.00001 0.00003 -0.00002 0.00006 0.00000 0.00008 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00006 0.00005 0.00008 0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00019 0.00030 -0.00049 -0.00038 0.00030 0.00014 0.00020 0.00004 -0.00121 -0.00104 -0.00110 -0.00093 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00001 0.00005 0.00002 0.00008 0.00000 0.00001 -0.00002 0.00003 -0.00011 -0.00002 -0.00003 0.00003 0.00005 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 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0.00002 -0.00003 -0.00001 -0.00005 0.00004 0.00000 -0.00006 -0.00004 -0.00011 -0.00009 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00004 0.00002 -0.00004 -0.00021 -0.00013 -0.00009 -0.00037 -0.00029 -0.00025 -0.00037 -0.00029 -0.00024 -0.00097 -0.00093 -0.00095 -0.00078 -0.00075 -0.00076 -0.00083 -0.00079 -0.00081 -0.00023 -0.00025 -0.00022 -0.00029 -0.00031 -0.00028 -0.00023 -0.00025 -0.00022 -0.00007 -0.00006 -0.00004 -0.00021 -0.00020 -0.00018 -0.00022 -0.00021 -0.00019 -0.00027 -0.00033 -0.00017 -0.00022 -0.00022 -0.00028 -0.00046 -0.00048 -0.00048 -0.00047 -0.00050 -0.00049 -0.00050 -0.00052 -0.00052 0.00004 0.00005 0.00004 0.00004 -0.00001 -0.00008 -0.00001 -0.00008 -0.00004 -0.00004 -0.00006 -0.00006 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00007 0.00004 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00005 0.00006 0.00007 0.00010 0.00005 0.00008 -0.00005 0.00001 -0.00007 -0.00001 0.00028 0.00024 0.00031 0.00027 -0.00003 0.00004 0.00000 0.00002 0.00001 0.00009 -0.00001 -0.00001 0.00009 0.00003 0.00010 0.00001 0.00003 -0.00003 0.00005 -0.00012 0.00001 -0.00001 0.00003 0.00006 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00003 0.00011 -0.00002 0.00004 -0.00006 0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00016 -0.00012 0.00005 -0.00006 -0.00003 0.00001 0.00002 0.00007 -0.00006 -0.00007 -0.00002 0.00005 -0.00010 -0.00003 0.00003 0.00005 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00005 0.00003 0.00000 0.00004 -0.00005 0.00002 -0.00007 -0.00001 0.00008 -0.00001 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00002 -0.00004 0.00006 0.00000 -0.00006 0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00005 0.00010 -0.00004 0.00008 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0.00006 0.00026 0.00040 -0.00044 -0.00030 0.00026 0.00016 0.00013 0.00003 -0.00093 -0.00080 -0.00079 -0.00066 2.39157 2.36815 2.63034 1.88365 2.38164 2.65825 2.67650 1.93379 2.65276 2.67444 2.84783 2.65607 2.48923 2.55566 2.58116 2.98636 2.93532 2.92599 2.10329 2.91914 2.90590 2.10098 2.91952 2.09090 2.09394 2.08923 2.09105 2.08628 2.08251 2.08768 2.08535 2.08875 2.09164 2.08855 2.66659 2.71423 2.67247 2.71623 2.74893 2.07076 2.68424 2.64342 2.06211 2.06671 2.06337 2.75167 2.66121 2.80564 2.06904 1.88671 2.25402 2.01598 2.01306 2.10528 2.13997 2.03793 2.05792 2.04701 1.96514 1.92339 1.86482 1.95718 1.87347 1.87443 1.98844 1.91603 1.85498 1.91610 1.89348 1.89159 1.97960 1.90613 1.90422 1.90469 1.90868 1.85650 1.94202 1.94628 1.93486 1.88412 1.87679 1.87679 1.92933 1.93333 1.93836 1.87582 1.90152 1.88367 2.14421 2.15188 1.98678 1.95689 1.93847 1.93215 1.88142 1.87429 1.87734 2.05521 2.13720 2.09076 2.10030 2.11385 2.06903 2.09608 2.13071 2.05639 2.12656 2.08301 2.07361 2.13543 2.03799 2.10976 2.09394 2.07201 2.11722 2.11167 2.05938 2.11213 2.16959 1.99414 2.11946 2.05208 2.27967 1.95143 2.09743 2.16034 2.02542 2.19509 2.03210 2.05600 2.12403 1.99694 2.16221 -0.00038 -3.14070 0.00402 -3.11128 -3.11955 0.04833 -3.12048 0.01614 0.00312 3.13974 -3.14040 0.00213 0.00158 -3.13907 -0.00108 3.14065 3.14014 -0.00131 -3.14086 0.00001 0.00111 -3.14120 0.00152 -3.13887 -0.00080 3.14064 -0.00144 3.13918 -0.00030 -3.14132 -0.93556 1.22134 -3.01964 1.26389 -2.86240 -0.82020 -2.98812 -0.83121 1.21098 -2.90926 -0.78081 1.24175 1.19284 -2.96190 -0.93934 -0.86182 1.26663 -2.99399 -1.15649 0.94829 3.03890 1.04743 -3.13096 -1.04036 3.10152 -1.07688 1.01373 1.22792 -2.97795 -0.88493 -0.92895 1.14837 -3.04180 -2.99313 -0.91581 1.17721 -1.52755 1.58763 0.67115 -2.49686 2.73651 -0.43150 -1.10266 1.00349 3.08785 3.05128 -1.12576 0.95860 1.02704 3.13319 -1.06563 3.13465 -0.00384 -0.00211 -3.14060 -3.13513 0.00161 0.00140 3.13813 0.00093 3.13955 -3.13803 0.00059 -3.13944 0.00097 -0.00041 3.13999 3.13761 -0.00306 -0.00139 3.14112 3.13874 -0.00126 -0.00169 3.14149 0.00052 3.14048 -3.13608 0.00387 3.13915 -0.00251 -0.00160 3.13992 0.00191 -3.14026 -3.13962 0.00139 -0.00870 3.13420 3.13283 -0.00745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.004135 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.231413e-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 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 19 21 21 22 23 24 25 25 26 14 24 27 47 27 14 16 41 20 23 24 19 23 20 26 10 11 12 28 13 14 29 15 30 31 32 33 34 35 36 37 38 39 40 18 21 18 19 20 42 22 22 43 44 45 25 26 27 46 1.2656 1.2531 1.3919 0.9968 1.2603 1.4066 1.4163 1.0233 1.4037 1.4152 1.507 1.4055 1.3172 1.3524 1.3659 1.5804 1.5533 1.5484 1.113 1.5447 1.5377 1.1118 1.545 1.1065 1.1081 1.1056 1.1065 1.104 1.102 1.1048 1.1035 1.1053 1.1068 1.1052 1.4111 1.4363 1.4142 1.4373 1.4547 1.0958 1.4205 1.3988 1.0912 1.0937 1.0919 1.4562 1.4083 1.4846 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 27 14 14 16 20 20 23 19 20 10 10 10 11 11 12 9 9 9 13 13 14 9 9 9 15 15 30 9 9 9 32 32 33 10 10 10 35 35 36 1 1 5 11 11 11 38 38 39 5 5 18 18 18 19 16 16 17 7 7 17 6 6 8 16 16 22 19 19 21 6 6 7 2 2 6 24 24 26 8 8 25 3 3 4 3 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 47 16 41 41 23 24 24 23 26 11 12 28 12 28 28 13 14 29 14 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 10 10 38 39 40 39 40 40 18 21 21 19 20 20 17 42 42 17 22 22 8 17 17 22 43 43 21 44 44 7 45 45 6 25 25 26 27 27 25 46 46 4 25 25 108.098 129.1493 115.5063 115.3372 120.6234 122.6114 116.7652 117.9121 117.2848 112.585 110.2093 106.8438 112.1417 107.3437 107.3962 113.928 109.7766 106.2856 109.7883 108.4896 108.3768 113.4283 109.215 109.1021 109.1281 109.3579 106.3675 111.2696 111.5146 110.8592 107.9532 107.5329 107.5301 110.5454 110.7696 111.0599 107.4741 108.9517 107.9253 122.8579 123.2941 113.8295 112.1218 111.0678 110.7039 107.7983 107.3866 107.5629 117.7566 122.4498 119.793 120.3403 121.1143 118.5452 120.0953 122.0801 117.8244 121.8417 119.3492 118.8091 122.3526 116.7704 120.877 119.9737 118.7209 121.3048 120.9884 117.994 121.0176 124.3071 114.2578 121.4351 117.5786 130.6098 111.8115 120.1692 123.7816 116.0492 125.7703 116.4338 117.7959 121.6998 114.415 123.8852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 16 16 41 41 14 14 41 41 23 23 24 24 20 20 24 24 20 20 23 23 23 23 19 19 26 26 20 20 11 11 11 12 12 12 28 28 28 10 10 10 12 12 12 28 28 28 10 10 10 11 11 11 28 28 28 9 9 9 14 14 14 29 29 29 9 9 13 13 29 29 9 9 9 30 30 30 31 31 31 5 5 21 21 5 5 18 18 19 19 20 20 18 18 20 20 18 18 19 19 7 7 17 17 16 16 43 43 2 2 6 6 24 24 27 27 24 24 26 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 27 27 14 14 14 14 16 16 16 16 20 20 20 20 23 23 23 23 24 24 24 24 19 19 23 23 20 20 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 4 25 1 10 1 10 18 21 18 21 8 17 8 17 7 45 7 45 2 25 2 25 17 22 6 45 6 17 25 46 13 14 29 13 14 29 13 14 29 15 30 31 15 30 31 15 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 5 1 5 1 5 38 39 40 38 39 40 38 39 40 17 42 17 42 22 43 22 43 16 42 16 42 7 22 7 22 6 8 6 8 21 44 21 44 19 44 19 44 26 27 26 27 8 46 8 46 3 4 3 -0.01 -179.9441 0.2209 -178.2636 -178.739 2.7766 -178.7837 0.9257 0.1776 179.887 -179.9324 0.1228 0.0976 -179.8472 -0.0613 179.9516 179.9103 -0.0768 -179.9463 -0.0219 0.0827 -179.9929 0.0876 -179.8414 -0.0472 179.939 -0.0757 179.8669 -0.0202 -179.993 -53.5728 70.0098 -172.9848 72.4494 -163.9681 -46.9627 -171.1708 -47.5883 69.4171 -166.6641 -44.7115 71.1702 68.3633 -169.684 -53.8023 -49.362 72.5906 -171.5277 -66.2859 54.3111 174.0919 59.986 -179.417 -59.6362 177.68 -61.723 58.0578 70.3832 -170.5978 -50.6794 -53.1931 65.8259 -174.2556 -171.4611 -52.4421 67.4764 -87.484 90.993 38.4905 -143.0325 156.8284 -24.6947 -63.1709 57.5053 176.9304 174.8281 -64.4957 54.9294 58.8525 179.5287 -61.0462 179.5942 -0.2241 -0.1233 -179.9416 -179.6237 0.1007 0.08 179.8044 0.0562 179.8821 -179.7928 0.0331 -179.8751 0.0543 -0.0223 179.9071 179.77 -0.1756 -0.0816 179.9727 179.8328 -0.0732 -0.0983 179.9957 0.032 179.9352 -179.6851 0.2181 179.8453 -0.1665 -0.0665 179.9217 0.0947 -179.9329 -179.8944 0.0781 -0.4453 179.6223 179.5433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:15,12,13,11,21,22,18,26,23,9,10,16,17,25,19,20,14,24,27,8,7,5,6,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1,27.1/rA:47O1O1OO1NNN2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s1s5s10;s11;s5;;s16s17;s7s17;s6s8s17;s16;s19s21;s6s7;s2s6;s24;s8s25;s3s4s25;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s5;s18;s21;s22;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.054517 0.000000 11.614423 2.600050 0.000000 11.381310 4.051142 2.299489 0.000000 2.349623 8.449408 9.686449 9.234552 0.000000 7.732738 2.339798 4.171526 4.759692 6.119367 0.000000 6.538352 4.092576 6.377285 7.138105 5.601440 2.388137 0.000000 7.226557 4.073265 4.656133 4.175521 5.124175 2.382957 4.150669 0.000000 3.289860 11.368838 12.461745 11.613618 3.243766 9.084530 8.597852 7.810010 0.000000 2.417738 10.873402 11.981204 11.341640 2.442795 8.551361 7.973079 7.361379 1.556663 0.000000 3.178890 11.834801 13.179191 12.441517 3.929868 9.553755 8.750433 8.589543 1.544270 2.551995 0.000000 4.671314 12.596391 13.490878 12.472516 4.568988 10.347054 10.030971 8.855998 1.534317 2.570330 2.543804 0.000000 2.838949 12.068295 13.215189 12.685596 3.687057 9.739808 8.973851 8.661181 2.587629 1.531084 3.157464 3.074831 0.000000 1.227950 9.715984 11.053770 10.636522 1.404265 7.376379 6.556081 6.520277 2.547223 1.537468 2.986544 3.922195 2.522062 0.000000 4.594183 12.503047 13.819306 12.921944 5.116552 10.302863 9.599145 9.302724 2.565385 3.929693 1.523293 3.023101 4.567595 4.387750 0.000000 2.996946 7.199033 8.635430 8.407369 1.395379 4.859257 4.206131 4.248595 4.522890 3.803211 4.984150 5.905067 4.943846 2.519120 6.064364 0.000000 5.333548 4.782613 6.327478 6.367366 3.693518 2.442967 2.451692 2.410922 6.729441 6.134436 7.207545 8.039415 7.314074 4.933415 8.082024 2.417093 0.000000 4.376029 6.050764 7.310082 7.017792 2.416059 3.737476 3.726769 2.855293 5.428525 4.823186 6.056658 6.688588 6.064929 3.756568 6.988879 1.394399 1.399901 0.000000 5.261885 4.931674 6.907608 7.295151 4.199698 2.759417 1.402192 3.657536 7.225027 6.581078 7.449614 8.647484 7.615450 5.186591 8.357703 2.804321 1.399496 2.431487 0.000000 6.759285 3.587155 4.881132 4.913103 4.924812 1.400010 2.852731 1.297997 7.841171 7.318940 8.432296 9.046245 8.556361 6.251567 9.205671 3.782790 1.482338 2.508762 2.476056 0.000000 2.845277 7.303694 9.072648 9.131482 2.413940 5.027854 3.697043 5.058266 5.214350 4.468965 5.311681 6.693137 5.361723 2.961826 6.412815 1.393032 2.787428 2.414840 2.427480 4.269612 0.000000 4.169546 6.295566 8.302051 8.640986 3.689731 4.158872 2.413052 4.820485 6.554761 5.857093 6.591524 8.039639 6.739838 4.356709 7.586955 2.415218 2.411571 2.790028 1.399644 3.759951 1.395418 0.000000 7.564618 2.800818 5.121848 6.013538 6.325082 1.385478 1.292665 3.622846 9.339013 8.757332 9.618307 10.707664 9.845292 7.429545 10.405486 4.955887 2.742534 4.141671 2.304157 2.412215 4.731194 3.575361 0.000000 9.077790 1.229359 2.819460 3.673411 7.348740 1.397561 3.623899 2.844724 10.239914 9.751014 10.778404 11.432023 10.973910 8.653944 11.463069 6.153720 3.748748 4.934532 4.154322 2.432513 6.411974 5.552876 2.400479 0.000000 9.445723 2.351856 2.301942 2.366257 7.463436 2.422541 4.810512 2.404180 10.178438 9.752052 10.886884 11.227431 11.033686 8.841328 11.521382 6.450251 4.212845 5.097500 5.010795 2.730978 6.999053 6.383794 3.711702 1.484553 0.000000 8.593303 3.535084 3.476539 2.824326 6.472052 2.699563 4.929581 1.366882 9.061827 8.658999 9.874038 10.035205 9.965667 7.872409 10.515713 5.614404 3.651008 4.221767 4.745760 2.270743 6.379838 6.016609 4.083961 2.425424 1.337211 0.000000 10.868453 2.907936 1.345056 1.224136 8.827178 3.801631 6.166317 3.706528 11.439275 11.054926 12.201357 12.408955 12.350198 10.218588 12.777615 7.871669 5.672509 6.501041 6.461063 4.190185 8.459749 7.840989 4.987588 2.597332 1.464368 2.403478 0.000000 3.653310 10.606991 11.633069 10.687621 2.961713 8.372620 8.081909 7.005183 1.099031 2.155076 2.146593 2.135228 3.499665 2.747651 2.787836 4.120512 6.109249 4.819686 6.727746 7.111802 4.975002 6.229230 8.720941 9.467357 9.340966 8.213741 10.565856 0.000000 3.224394 10.619643 11.512671 10.792555 2.485222 8.340108 8.038114 6.920576 2.159429 1.099036 3.482371 2.785589 2.118870 2.142323 4.712190 3.854603 5.997954 4.627358 6.639559 7.039857 4.774002 6.108450 8.696823 9.457400 9.319842 8.161049 10.560815 2.432245 0.000000 2.559231 11.064118 12.559844 11.957700 3.473944 8.792837 7.831895 8.050747 2.179666 2.774982 1.094949 3.491375 3.519085 2.596308 2.118038 4.303449 6.472650 5.439573 6.576448 7.756454 4.441204 5.657784 8.752249 10.056174 10.284404 9.356846 11.639061 2.472477 3.745152 0.000000 3.285333 12.633366 14.026584 13.371213 4.535155 10.326348 9.374253 9.434085 2.187415 2.806733 1.095269 2.844936 2.835693 3.350522 2.135044 5.614869 7.936467 6.794591 8.081295 9.226075 5.801478 7.102644 10.315600 11.590680 11.748692 10.745489 13.088298 3.067394 3.819152 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9.137124 4.593806 3.975492 2.425134 6.895059 3.824518 6.061255 2.096633 9.316182 8.889857 10.517930 9.841145 10.185538 8.292749 11.004753 6.257718 4.535961 4.858971 5.772926 3.298430 7.204565 6.990850 5.239372 3.462322 2.149440 1.094900 2.596627 8.504175 8.239518 10.386729 11.397101 10.743967 9.158250 10.228863 10.844729 10.058619 10.795107 11.387778 10.288842 11.897978 6.403196 4.227086 8.254409 7.919527 5.792178 0.000000 12.780498 3.741575 0.996775 2.367097 10.782028 5.340879 7.569861 5.674102 13.479387 13.031153 14.514160 14.165280 14.293429 12.176744 14.915968 9.794270 7.478330 8.429094 8.111912 6.038034 10.288475 9.531619 6.277090 3.860730 3.262992 4.396948 1.947555 12.613105 12.501453 14.213185 15.452018 15.090541 13.560876 14.513792 14.825289 14.104125 15.019224 15.412189 14.090995 15.689183 10.516567 8.190051 11.376213 10.118113 6.005674 4.480602 0.000000 0.4116632 0.0657749 0.0599160 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= 291 291 291 291 291 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 20503 NPrTT= 105738 LenC2= 15281 LenP2D= 46829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.59D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 289 289 289 289 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.69674847304 -1253.73201773867 -0.035269265633 -1251.43855926425 2.293458474418 -1253.93204517503 -2.493485910775 -1254.15500462273 -0.222959447701 -1254.06783466274 0.087169959983 -1254.30495638114 -0.237121718398 -1254.34753416564 -0.042577784500 -1254.34898335556 -0.001449189922 -1254.35017101284 -0.001187657281 -1254.35028703385 -0.000116021003 -1254.35042249817 -0.000135464322 -1254.35049824752 -0.000075749351 -1254.35050768158 -0.000009434065 -1254.35073714560 -0.000229464019 -1254.35074757320 -0.000010427599 -1254.35074243133 0.000005141871 -1254.35074926109 -0.000006829754 -1254.35074950286 -0.000000241774 -1254.35074951329 -0.000000010431 -1254.35074951351 -0.000000000221 -1254.35074951359 -0.000000000076 -1254.35074951358 0.000000000008 -1254.35074951 23 1.250311997712e+03 -7.555388809298e+03 2.736051107183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49764146e+00 -9.84278927e-01 -5.88951919e-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 42 43 44 45 46 47 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006286843 0.047637365 0.007561309 0.022118521 0.046657728 0.014741664 0.025146763 0.014164835 -0.012911240 0.011079828 -0.046744917 0.007621050 -0.002542447 -0.004808373 0.000018169 -0.022227650 -0.000330076 -0.002387287 -0.013965518 0.010422388 0.000538979 -0.005537798 -0.027851688 -0.006222815 -0.004674681 0.007616648 0.003943784 0.000329617 -0.003239158 -0.004726836 0.002480188 -0.002557591 0.004218881 0.002820846 -0.000800979 -0.002739109 -0.001191236 0.004616523 -0.002006189 -0.000642653 -0.048682722 -0.011257135 -0.003457070 -0.000914692 0.002954814 -0.009483818 -0.005986288 -0.001406249 0.020774640 -0.024565816 -0.002463522 0.000442729 -0.009712155 -0.001846762 0.002455403 0.019327908 0.003877541 -0.036319585 0.033042723 0.002726068 0.008662857 0.037315048 0.008108937 -0.009178181 0.004375996 -0.000219470 0.028162632 0.026379887 0.007840849 0.029604889 -0.058153279 -0.010544150 0.007311478 0.035163979 0.007303215 -0.034499200 -0.041223364 -0.010298467 -0.021126240 0.029136434 0.003351702 0.007239057 -0.002872522 0.004469192 0.004463754 -0.007639015 -0.002988399 0.004474080 0.006149374 -0.002797905 -0.004028794 0.003808351 -0.005677440 -0.006029593 0.001912531 -0.001963596 0.001448264 -0.005005041 -0.006189323 -0.000965339 -0.002500715 0.005115648 -0.001914384 0.003825985 0.003221806 0.001668702 0.002741568 -0.004855648 -0.003133036 -0.005544097 -0.000506803 -0.004748220 -0.005530378 0.000754866 0.005048009 -0.004632423 0.004317257 -0.001885791 0.003852200 0.005407211 -0.003347067 -0.004550671 -0.001694390 0.005612607 -0.005275258 -0.000431653 -0.010179350 -0.005213992 -0.002147519 0.003203015 0.003769311 0.001043350 -0.001891048 -0.004828707 -0.001089954 0.003214843 -0.006395150 -0.000204718 0.011492821 -0.006357716 0.000440286 0.058153279 0.014949705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.38643765661 -1254.38644322254 -0.000005565928 -1254.38644293919 0.000000283354 -1254.38644326922 -0.000000330038 -1254.38644327340 -0.000000004176 -1254.38644327570 -0.000000002303 -1254.38644327601 -0.000000000308 -1254.38644327602 -0.000000000011 -1254.38644328 8 1.248512497883e+03 -7.483735205896e+03 2.701300853569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.811639 -18.767836 -18.765715 -18.761614 -14.106225 -14.069509 -14.038044 -14.029277 -10.045533 -10.040337 -10.029610 -10.026441 -10.003077 -9.991276 -9.977392 -9.975824 -9.962590 -9.952357 -9.942233 -9.937151 -9.936547 -9.933301 -9.922496 -9.896128 -9.895198 -9.894631 -9.887348 -1.020556 -0.994622 -0.975582 -0.953464 -0.936097 -0.904123 -0.891059 -0.854630 -0.806698 -0.765649 -0.758837 -0.727801 -0.718159 -0.694151 -0.659919 -0.654528 -0.649477 -0.629091 -0.608929 -0.597073 -0.581873 -0.577189 -0.551375 -0.541828 -0.530021 -0.513588 -0.506833 -0.500433 -0.466023 -0.458743 -0.454791 -0.450960 -0.441613 -0.434082 -0.426994 -0.420735 -0.419583 -0.413104 -0.407023 -0.397646 -0.394979 -0.384550 -0.383316 -0.377795 -0.376249 -0.373434 -0.364134 -0.355084 -0.354418 -0.345773 -0.344311 -0.340411 -0.338527 -0.331863 -0.325794 -0.317984 -0.314172 -0.296567 -0.289558 -0.286370 -0.282253 -0.274607 -0.265009 -0.259163 -0.250645 -0.236730 -0.236348 -0.230997 -0.224421 -0.220195 -0.132048 -0.107839 -0.080873 -0.063651 -0.048759 -0.031074 0.003960 0.024066 0.041286 0.064741 0.071096 0.072626 0.078985 0.085939 0.088374 0.091405 0.100365 0.104542 0.110515 0.116903 0.117463 0.120983 0.125214 0.130076 0.138581 0.140525 0.141834 0.146123 0.149836 0.154360 0.155389 0.161583 0.164737 0.173113 0.174313 0.179911 0.185405 0.191681 0.195695 0.199405 0.202518 0.207121 0.208411 0.213668 0.217681 0.229634 0.233875 0.235692 0.240262 0.243325 0.248767 0.252450 0.259330 0.262348 0.269113 0.274612 0.276709 0.281538 0.283405 0.291702 0.293654 0.297205 0.299411 0.303664 0.304327 0.308510 0.315983 0.318552 0.324994 0.327055 0.337033 0.338905 0.343293 0.348724 0.358510 0.363158 0.365693 0.368399 0.375174 0.381065 0.386036 0.394010 0.401219 0.403579 0.410824 0.420994 0.428996 0.431191 0.433235 0.443242 0.446388 0.449400 0.453091 0.461065 0.473771 0.479963 0.481809 0.488325 0.493112 0.497892 0.501680 0.505402 0.521583 0.534009 0.545391 0.552649 0.562231 0.580035 0.581885 0.589963 0.601422 0.609158 0.615277 0.618523 0.628936 0.637087 0.640334 0.661488 0.662260 0.682671 0.694687 0.699670 0.713075 0.729842 0.748575 0.755753 0.765154 0.776591 0.778788 0.794737 0.799785 0.807918 0.828689 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0.92876 0.90191 0.17773 0.22220 0.20649 1.17459 0.81390 0.78921 0.30037 0.85174 0.88165 0.72739 0.08436 0.02457 0.15781 1.17425 0.81435 0.72317 0.69661 0.91678 0.91447 0.87088 0.22970 0.22808 0.14578 1.17439 0.81401 0.76539 0.32038 0.86150 0.91381 0.79437 -0.12739 -0.22159 0.17613 1.17428 0.81376 0.75090 0.46442 0.91133 0.91495 0.80521 -0.08854 -0.19962 0.19370 1.17428 0.81395 0.74207 0.62506 0.90270 0.94547 0.79224 0.17710 0.21161 0.23339 1.17435 0.81387 0.76140 0.40596 0.89631 0.89533 0.79702 -0.02029 0.04133 0.21284 1.17441 0.81385 0.77686 0.30523 0.88552 0.88124 0.78311 -0.01384 0.08372 0.18694 1.17438 0.81401 0.75565 0.57208 0.97729 0.89062 0.74715 0.13230 0.05931 0.21131 1.17439 0.81397 0.75447 0.57483 0.91041 0.94879 0.75348 0.02159 0.16450 0.21739 1.17443 0.81416 0.78307 0.45339 0.97710 0.81563 0.77175 0.10612 0.16663 0.18173 1.17454 0.81384 0.78716 0.25586 0.79362 0.91164 0.77609 0.05503 0.01793 0.15850 1.17424 0.81401 0.74480 0.45861 0.90417 0.88285 0.85423 -0.04933 -0.08559 0.25286 1.17446 0.81394 0.77256 0.54335 0.87417 0.97525 0.71599 0.13892 0.17538 0.18719 1.17460 0.81389 0.80390 0.23314 0.85105 0.85737 0.74183 0.11384 0.10745 0.16829 0.51632 0.29172 0.51605 0.28567 0.51285 0.23884 0.51451 0.27984 0.51087 0.27509 0.51146 0.28183 0.51110 0.25978 0.50844 0.22944 0.51042 0.26864 0.51140 0.27018 0.51238 0.27431 0.51053 0.28070 0.51053 0.26696 0.49547 0.18724 0.50730 0.21099 0.50263 0.17636 0.50997 0.22120 0.50264 0.20127 0.50853 0.20101 0.47279 0.14390 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244010 -0.200580 -0.389646 -0.264688 -0.465784 -0.273381 0.019494 -0.039085 -0.006391 -0.220176 -0.388814 -0.731369 -0.746767 0.194419 -0.714060 0.529002 0.259617 -0.617872 0.021876 0.122954 -0.334089 -0.333819 -0.244007 0.255783 0.049131 -0.371208 0.134630 0.191959 0.198289 0.248305 0.205651 0.214043 0.206706 0.229118 0.262126 0.220945 0.218418 0.213309 0.208763 0.222512 0.317291 0.281710 0.321010 0.268829 0.296088 0.290458 0.383309 0.00000 -1.95306146e+00 -9.48883175e-01 -2.39464007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9642 -2.4118 -0.6087 5.5525 -166.4579 -169.0888 -158.1827 11.4840 0.9179 -0.3615 -1.8814 -4.5124 6.3938 11.4840 0.9179 -0.3615 37.7525 47.4655 -0.1917 -16.2310 -87.7054 -9.9261 30.9494 3.9951 8.0711 -24.8744 -18231.2593 -2876.8992 -877.1575 -272.9274 128.4539 89.3098 -92.4310 191.1241 -70.5535 -3932.8815 -3321.5616 -608.4221 -70.5704 85.8238 -28.9033 0 -1254.3864433 9.55E-9 2.06E-5 -1.3988045,-3.3548365,4.753641,8.5381074,0.6824591,-0.2688024 C01 [X(C19H20N4O4)] -1.9530615 -0.9488832 -0.239464 @ 0.000006507 -0.000007968 -0.000015098 0.000015980 0.000044799 -0.000019326 -0.000008766 -0.000004755 -0.000002614 0.000005465 -0.000014053 0.000001543 0.000049324 -0.000016926 -0.000003684 -0.000001248 0.000033907 -0.000014434 -0.000014236 0.000022569 0.000008730 -0.000014644 0.000032972 0.000007909 0.000017483 0.000032667 -0.000018917 0.000007934 -0.000037028 0.000020311 -0.000011930 0.000003701 0.000018683 0.000006496 0.000000353 -0.000010892 -0.000002678 0.000020818 -0.000037976 -0.000036144 0.000008136 0.000021384 -0.000005056 -0.000007476 -0.000010182 -0.000036314 0.000026045 -0.000007839 0.000021695 -0.000013470 0.000007055 0.000007543 -0.000001940 -0.000002167 -0.000018870 0.000014392 0.000003145 -0.000047420 -0.000052015 -0.000019767 0.000013891 0.000008794 0.000012576 0.000014390 -0.000014481 -0.000000654 0.000005785 0.000005895 0.000002979 0.000035801 -0.000097054 0.000079009 -0.000078217 0.000053334 -0.000020769 0.000053924 -0.000016121 0.000010905 0.000030118 0.000017186 0.000009798 0.000005222 -0.000002322 0.000000438 -0.000010996 -0.000000841 0.000002297 0.000003353 -0.000009878 -0.000004182 -0.000001851 -0.000003658 -0.000007478 -0.000004975 -0.000000202 -0.000012035 0.000002905 0.000000180 -0.000004629 -0.000005619 -0.000000858 -0.000000585 -0.000003004 -0.000006246 0.000008726 0.000002434 -0.000002263 -0.000000860 -0.000005834 -0.000004892 -0.000003601 -0.000000526 -0.000007420 -0.000006013 0.000002210 -0.000003917 -0.000005308 -0.000001396 -0.000001066 -0.000004772 -0.000000985 0.000003296 0.000000842 0.000004143 -0.000000075 0.000000085 -0.000004590 -0.000006120 -0.000004281 -0.000002966 0.000001139 0.000003623 -0.000000251 -0.000002082 0.000008527 -0.000006996 0.000007372 0.000000495 0.000012910 -0.000002430 0.000009002 348.22769999999974 AuxInfo=1/0/N:15,12,13,11,21,22,18,26,23,9,10,16,17,25,19,20,14,24,27,8,7,5,6,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1,27.1/rA:47O1O1OO1NNN2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s1s5s10;s11;s5;;s16s17;s7s17;s6s8s17;s16;s19s21;s6s7;s2s6;s24;s8s25;s3s4s25;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s5;s18;s21;s22;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000133259 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 0 1 AuxInfo=1/0/N:15,12,13,11,21,22,18,26,23,9,10,16,17,25,19,20,14,24,27,8,7,5,6,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1,27.1/rA:47O1O1OO1NNN2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s1s5s10;s11;s5;;s16s17;s7s17;s6s8s17;s16;s19s21;s6s7;s2s6;s24;s8s25;s3s4s25;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s5;s18;s21;s22;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31157.inp" -scrdir="/scratch/" chk=000133259-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 000133259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000057 0.094987 0.024957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.627783e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.5354729850 310 728 310 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:15,12,13,11,21,22,18,26,23,9,10,16,17,25,19,20,14,24,27,8,7,5,6,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1,27.1/rA:47O1O1OO1NNN2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s1s5s10;s11;s5;;s16s17;s7s17;s6s8s17;s16;s19s21;s6s7;s2s6;s24;s8s25;s3s4s25;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s5;s18;s21;s22;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.098493 0.000000 11.881811 2.781306 0.000000 11.414232 4.366931 2.317190 0.000000 2.347773 8.498448 9.937560 9.236132 0.000000 7.767990 2.364285 4.359526 4.875478 6.136503 0.000000 6.619791 4.043419 6.573169 7.291711 5.669165 2.416482 0.000000 7.246990 4.187951 4.881945 4.176249 5.130896 2.414804 4.227561 0.000000 3.293898 11.479853 12.703380 11.711351 3.302601 9.153499 8.699258 7.873967 0.000000 2.470384 10.942457 12.234100 11.301108 2.467987 8.586258 8.078718 7.359985 1.580379 0.000000 3.327616 12.254422 13.696403 12.875294 4.196743 9.934510 9.154254 8.939632 1.553300 2.606892 0.000000 4.739076 12.491723 13.456497 12.235663 4.501301 10.204178 9.999244 8.652855 1.548372 2.566262 2.573546 0.000000 2.901187 12.119023 13.486888 12.587513 3.697073 9.764442 9.079859 8.640559 2.619920 1.544708 3.083000 3.222574 0.000000 1.265576 9.785247 11.322197 10.641404 1.406637 7.421962 6.666283 6.534793 2.550817 1.537711 3.163353 3.897818 2.521703 0.000000 4.592921 12.735186 14.120780 13.294287 5.237618 10.492589 9.768725 9.513846 2.589966 3.982739 1.544954 3.183709 4.598136 4.440448 0.000000 2.987696 7.242135 8.900811 8.466656 1.416345 4.881522 4.253246 4.290443 4.583581 3.848673 5.289384 5.843339 4.974507 2.549566 6.183083 0.000000 5.369728 4.797122 6.548416 6.429928 3.723245 2.434349 2.484576 2.442204 6.809632 6.186779 7.577151 7.937294 7.355993 4.988277 8.259327 2.447938 0.000000 4.377359 6.095642 7.556691 7.055970 2.420473 3.743136 3.768383 2.879958 5.494642 4.846988 6.387267 6.567865 6.073173 3.774102 7.151693 1.411073 1.414206 0.000000 5.326421 4.914307 7.133012 7.417554 4.263683 2.773802 1.405526 3.730033 7.322779 6.679322 7.836641 8.614474 7.709415 5.285688 8.519269 2.847897 1.437349 2.473769 0.000000 6.760908 3.653083 5.123084 5.005839 4.918634 1.403733 2.875212 1.352410 7.894582 7.326363 8.780236 8.879147 8.548674 6.264021 9.381779 3.786724 1.454682 2.498440 2.486028 0.000000 2.894367 7.322238 9.341445 9.240256 2.500416 5.059476 3.726090 5.132316 5.305910 4.588065 5.644430 6.725575 5.473630 3.077525 6.516763 1.436310 2.833964 2.463363 2.453681 4.288321 0.000000 4.238696 6.293514 8.553395 8.774350 3.764992 4.194258 2.439322 4.900826 6.645580 5.973508 6.950553 8.054963 6.857008 4.473024 7.704834 2.455063 2.459965 2.836324 1.420458 3.781318 1.398846 0.000000 7.655338 2.728730 5.280675 6.163124 6.398864 1.415234 1.317226 3.699231 9.455337 8.861320 10.047241 10.653014 9.945300 7.541102 10.614904 5.019754 2.781035 4.194215 2.333222 2.448935 4.786505 3.627624 0.000000 9.219740 1.253147 2.870221 3.751501 7.468514 1.506952 3.737216 2.942340 10.411205 9.879568 11.267843 11.361701 11.089658 8.799580 11.770808 6.287011 3.852085 5.048364 4.275339 2.553717 6.556091 5.695012 2.488903 0.000000 9.521762 2.462996 2.418649 2.424631 7.528124 2.453977 4.868739 2.469319 10.304896 9.815578 11.314560 11.083606 11.076547 8.918693 11.799901 6.534631 4.263493 5.166158 5.079654 2.809642 7.095030 6.472582 3.748598 1.456172 0.000000 8.612541 3.685353 3.686197 2.814255 6.477973 2.729864 4.995122 1.365866 9.126563 8.651978 10.227706 9.814487 9.936415 7.883922 10.740284 5.654625 3.672807 4.244867 4.805702 2.321245 6.448026 6.088614 4.144913 2.482906 1.408269 0.000000 10.946809 3.110215 1.391914 1.260301 8.887509 3.873948 6.262507 3.759694 11.555312 11.101818 12.622542 12.230095 12.374312 10.288910 13.062679 7.962253 5.738183 6.573596 6.555935 4.283557 8.571803 7.954074 5.066247 2.593970 1.484627 2.454306 0.000000 3.491143 10.666226 11.844817 10.865755 2.962755 8.379247 8.047989 7.084480 1.112997 2.180762 2.163846 2.160254 3.535354 2.649744 2.724581 4.088090 6.116258 4.842291 6.699079 7.129122 4.907352 6.155760 8.731068 9.596264 9.471547 8.309240 10.705070 0.000000 3.310000 10.673326 11.750636 10.661547 2.517240 8.352935 8.143871 6.879144 2.172362 1.111803 3.525280 2.650318 2.170605 2.163015 4.753912 3.914923 6.039432 4.642186 6.742039 7.026117 4.920636 6.243335 8.789987 9.552147 9.344887 8.109041 10.559342 2.525680 0.000000 2.529940 11.727980 13.354542 12.708050 3.838267 9.413806 8.412931 8.662791 2.183636 2.725168 1.106461 3.514567 3.174895 2.730509 2.175186 4.746815 7.052106 5.967620 7.135614 8.344001 4.858732 6.131336 9.391398 10.806258 10.986430 9.987241 12.351650 2.571999 3.771729 0.000000 3.777079 13.186211 14.634661 13.780878 4.920640 10.845644 10.011378 9.829528 2.183355 2.933278 1.108062 2.761700 2.840048 3.724359 2.179350 6.083373 8.450734 7.233211 8.684286 9.679107 6.393847 7.732317 10.939847 12.194813 12.235991 11.127308 13.546198 3.078576 3.854086 1.772862 0.000000 5.037750 13.370647 14.375593 13.153132 5.150844 11.057235 10.753474 9.535664 2.204921 2.873814 2.841484 1.105564 2.960136 4.336418 3.598032 6.537134 8.739879 7.358908 9.356751 9.733731 7.332663 8.704241 11.462303 12.245787 11.988242 10.715347 13.147490 3.095881 3.042372 3.794034 2.575679 0.000000 5.143625 12.117903 12.895393 11.544303 4.429269 9.872527 9.907885 8.131759 2.208746 2.780026 3.541391 1.106535 3.570366 4.106494 4.171168 5.768253 7.691662 6.296810 8.524607 8.504172 6.831318 8.121697 10.450345 10.944901 10.547391 9.226830 11.624248 2.526254 2.396188 4.365244 3.792144 1.789094 0.000000 5.485488 12.919066 13.825989 12.577645 5.239180 10.676737 10.514822 9.117254 2.198551 3.534809 2.831787 1.104003 4.236108 4.711769 2.861555 6.494022 8.480407 7.156298 9.161531 9.371883 7.352766 8.633717 11.140424 11.795948 11.492499 10.232852 12.601132 2.491004 3.664950 3.871681 3.096913 1.782268 1.783020 0.000000 2.603114 12.432231 13.981230 13.225569 4.078731 10.076382 9.139101 9.175326 2.961104 2.189837 2.851944 3.791907 1.102011 2.716954 4.369337 5.213082 7.649101 6.456886 7.810127 8.938511 5.436231 6.797925 10.110933 11.465554 11.576788 10.507777 12.927711 3.875821 3.089584 2.698585 2.471162 3.493212 4.366848 4.666017 0.000000 3.171123 11.940639 13.301215 12.427347 3.817757 9.618356 8.953875 8.526775 3.569491 2.194750 4.143268 4.124267 1.104760 2.823750 5.669710 4.988011 7.264383 6.028886 7.613059 8.427924 5.474011 6.799209 9.798250 10.924819 10.918422 9.801788 12.205459 4.360989 2.467945 4.104038 3.923905 3.858324 4.255102 5.190308 1.779344 0.000000 3.947732 13.010245 14.246418 13.212971 4.577225 10.660785 10.095486 9.378562 2.816004 2.197483 3.289610 2.868427 1.103507 3.489949 4.669453 5.923328 8.269317 6.937311 8.711064 9.398754 6.516616 7.906807 10.917631 11.942611 11.836152 10.636441 13.084255 3.855438 2.569449 3.693668 2.800877 2.272196 3.231290 3.857304 1.795008 1.785679 0.000000 5.464333 13.436030 14.657958 13.684363 5.902983 11.204636 10.648818 10.041596 2.900446 4.412982 2.212406 2.916229 4.967703 5.152315 1.105317 6.950221 8.994738 7.825001 9.376495 10.038600 7.428746 8.640313 11.429076 12.425715 12.344003 11.221424 13.546378 3.105949 5.026477 3.110180 2.540829 3.259292 3.900838 2.281988 4.883473 6.060801 4.800479 0.000000 4.669349 11.943943 13.303433 12.517359 4.974053 9.760395 9.116793 8.822372 2.841168 4.228154 2.200317 3.576871 5.140994 4.442396 1.106843 5.758526 7.631904 6.603347 7.914403 8.687797 6.118720 7.206181 9.903353 10.997029 11.028861 10.009467 12.271009 2.517867 4.900280 2.558252 3.107381 4.248424 4.387208 3.194733 4.996078 6.150947 5.346285 1.787383 0.000000 4.990704 13.348770 14.869343 14.157721 5.991428 11.128009 10.209286 10.329237 3.544308 4.782268 2.194475 4.180867 5.191858 5.095105 1.105216 6.834737 8.910956 7.886162 9.017181 10.090913 6.963363 8.095247 11.130504 12.443676 12.569606 11.571888 13.863876 3.740563 5.661645 2.490311 2.533573 4.427226 5.213545 3.862964 4.746567 6.253819 5.285851 1.781378 1.784621 0.000000 3.219829 8.562202 9.727546 8.802488 1.023319 6.238213 6.159078 4.848492 3.256882 2.515970 4.453286 4.165627 3.864551 2.065304 5.425111 2.072130 3.942951 2.532222 4.772935 4.912439 3.384782 4.526815 6.715343 7.449368 7.310097 6.136152 8.585969 2.842133 2.140577 4.338256 5.166624 4.889576 3.863166 4.901084 4.473533 3.981883 4.570493 5.925451 5.143840 6.307081 0.000000 4.923856 6.328546 7.391538 6.565821 2.672496 4.080623 4.637224 2.516501 5.432272 4.844117 6.532704 6.285694 6.143247 4.076291 7.264100 2.198712 2.155785 1.095796 3.451667 2.691605 3.472270 3.931623 4.830356 5.169056 4.973596 3.831022 6.268403 4.744629 4.411475 6.292156 7.368352 7.117109 5.849051 6.855067 6.689336 6.105299 6.884886 7.802772 6.716183 8.107950 2.336867 0.000000 2.162075 8.356601 10.426138 10.322649 2.731055 6.126074 4.612909 6.196872 5.015685 4.295486 5.106751 6.505533 4.966999 2.767279 6.051136 2.181764 3.924896 3.441555 3.449284 5.379392 1.091222 2.175728 5.760136 7.627894 8.186221 7.524144 9.662903 4.795671 4.846462 4.203240 5.757618 6.996953 6.764497 7.148983 4.738504 5.019404 6.036258 7.020405 5.789773 6.377903 3.737753 4.366326 0.000000 4.690967 6.674687 9.125702 9.563715 4.668899 4.804935 2.635489 5.852378 7.355679 6.702029 7.470222 8.823646 7.451188 5.168532 8.193718 3.455605 3.442304 3.929773 2.161511 4.645097 2.174744 1.093653 3.945999 6.257604 7.197489 6.966002 8.659451 6.926116 7.085882 6.552231 8.204637 9.419885 8.981434 9.388048 7.250459 7.390356 8.526428 9.190293 7.726156 8.453023 5.507374 5.024822 2.529401 0.000000 8.667185 2.270535 5.031981 6.308292 7.483247 2.113019 2.104167 4.526244 10.526846 9.942470 11.081819 11.733572 11.008605 8.604420 11.614291 6.096519 3.870290 5.284204 3.346628 3.392019 5.779565 4.538644 1.091891 2.566442 3.999488 4.711597 5.112588 9.792439 9.880320 10.400857 11.978721 12.547412 11.534654 12.204217 11.148020 10.846697 11.991366 12.442284 10.880343 12.095284 7.807006 5.891121 6.706437 4.674163 0.000000 9.137124 4.593806 3.975491 2.425133 6.895059 3.824517 6.061254 2.096632 9.316182 8.889857 10.517930 9.841145 10.185538 8.292749 11.004752 6.257718 4.535961 4.858971 5.772925 3.298430 7.204565 6.990849 5.239372 3.462323 2.149439 1.094900 2.596627 8.504175 8.239517 10.386729 11.397101 10.743966 9.158250 10.228863 10.844729 10.058619 10.795107 11.387777 10.288841 11.897978 6.403196 4.227086 8.254409 7.919526 5.792178 0.000000 12.780498 3.741575 0.996775 2.367097 10.782027 5.340879 7.569860 5.674102 13.479387 13.031152 14.514160 14.165280 14.293429 12.176744 14.915967 9.794269 7.478330 8.429094 8.111911 6.038034 10.288475 9.531618 6.277090 3.860730 3.262992 4.396948 1.947555 12.613105 12.501452 14.213185 15.452017 15.090540 13.560876 14.513792 14.825289 14.104124 15.019223 15.412188 14.090995 15.689183 10.516567 8.190051 11.376213 10.118112 6.005673 4.480601 0.000000 C19H20N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:15,12,13,11,21,22,18,26,23,9,10,16,17,25,19,20,14,24,27,8,7,5,6,1,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1,27.1/rA:47O1O1OO1NNN2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s1s5s10;s11;s5;;s16s17;s7s17;s6s8s17;s16;s19s21;s6s7;s2s6;s24;s8s25;s3s4s25;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s5;s18;s21;s22;s23;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4116632 0.0657749 0.0599160 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= 20503 NPrTT= 105738 LenC2= 15281 LenP2D= 46829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.59D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 289 289 289 289 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.75314347738 -1253.75051281914 0.002630658235 -1251.59208092529 2.158431893855 -1253.90043312982 -2.308352204532 -1254.19080277506 -0.290369645238 -1254.10096972743 0.089833047630 -1254.31874551582 -0.217775788394 -1254.38151377963 -0.062768263810 -1254.38409396569 -0.002580186064 -1254.38617265983 -0.002078694135 -1254.38627936075 -0.000106700921 -1254.38635833510 -0.000078974353 -1254.38638214292 -0.000023807818 -1254.38638573808 -0.000003595155 -1254.38634184095 0.000043897123 -1254.38635161133 -0.000009770374 -1254.38634597335 0.000005637974 -1254.38635269824 -0.000006724890 -1254.38635296891 -0.000000270670 -1254.38635298211 -0.000000013197 -1254.38635298226 -0.000000000154 -1254.38635298238 -0.000000000113 -1254.38635298243 -0.000000000054 -1254.38635298 23 1.248512908602e+03 -7.483736084965e+03 2.701301350396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.36D+03 2.06D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 4.23D+02 4.22D+00. 141 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.47D+00 1.30D-01. 141 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.72D-03 3.66D-03. 103 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 5.17D-07 6.23D-05. 21 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 4.67D-11 5.45D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 8.21D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 690 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.117 -30.209 266.823 18.730 13.809 140.509 839.463 -63.214 617.845 55.470 51.688 220.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6769.100S Sat Jul 8 23:42:58 2017 -18.81164 -18.76783 -18.76571 -18.76161 -14.10623 -14.06950 -14.03804 -14.02927 -10.04553 -10.04034 -10.02960 -10.02644 -10.00307 -9.99127 -9.97739 -9.97582 -9.96258 -9.95235 -9.94223 -9.93715 -9.93654 -9.93329 -9.92249 -9.89613 -9.89519 -9.89463 -9.88735 -1.02055 -0.99462 -0.97558 -0.95346 -0.93610 -0.90412 -0.89106 -0.85463 -0.80670 -0.76565 -0.75883 -0.72780 -0.71816 -0.69415 -0.65992 -0.65453 -0.64948 -0.62909 -0.60893 -0.59707 -0.58187 -0.57719 -0.55137 -0.54183 -0.53002 -0.51359 -0.50683 -0.50043 -0.46602 -0.45874 -0.45479 -0.45096 -0.44161 -0.43408 -0.42699 -0.42073 -0.41958 -0.41310 -0.40702 -0.39764 -0.39497 -0.38455 -0.38331 -0.37779 -0.37625 -0.37343 -0.36413 -0.35508 -0.35442 -0.34577 -0.34431 -0.34041 -0.33853 -0.33186 -0.32580 -0.31799 -0.31417 -0.29657 -0.28956 -0.28637 -0.28225 -0.27461 -0.26501 -0.25916 -0.25064 -0.23673 -0.23635 -0.23099 -0.22442 -0.22019 -0.13205 -0.10783 -0.08087 -0.06365 -0.04875 -0.03107 0.00397 0.02407 0.04129 0.06475 0.07110 0.07264 0.07899 0.08594 0.08838 0.09141 0.10038 0.10455 0.11053 0.11691 0.11746 0.12098 0.12521 0.13010 0.13858 0.14053 0.14184 0.14614 0.14984 0.15437 0.15539 0.16160 0.16475 0.17312 0.17433 0.17992 0.18541 0.19171 0.19570 0.19952 0.20252 0.20714 0.20842 0.21370 0.21771 0.22966 0.23388 0.23571 0.24030 0.24337 0.24879 0.25248 0.25935 0.26237 0.26912 0.27462 0.27672 0.28158 0.28342 0.29171 0.29367 0.29721 0.29944 0.30368 0.30434 0.30853 0.31603 0.31857 0.32501 0.32707 0.33705 0.33891 0.34331 0.34872 0.35852 0.36317 0.36571 0.36842 0.37518 0.38106 0.38605 0.39402 0.40125 0.40358 0.41083 0.42099 0.42900 0.43119 0.43325 0.44326 0.44639 0.44942 0.45310 0.46106 0.47378 0.47995 0.48182 0.48833 0.49312 0.49789 0.50169 0.50541 0.52161 0.53400 0.54540 0.55264 0.56225 0.58003 0.58186 0.58997 0.60141 0.60916 0.61528 0.61854 0.62892 0.63709 0.64033 0.66149 0.66224 0.68269 0.69471 0.69968 0.71307 0.72982 0.74859 0.75577 0.76518 0.77661 0.77880 0.79472 0.79979 0.80795 0.82870 0.83246 0.83992 0.85408 0.86904 0.88772 0.89888 0.90098 0.91976 0.92518 0.92687 0.93882 0.95929 0.97064 0.98074 0.98722 1.00028 1.01360 1.03157 1.03408 1.04250 1.05042 1.06356 1.07445 1.08177 1.09338 1.10492 1.10870 1.11540 1.12564 1.13410 1.14395 1.15715 1.16909 1.19112 1.19785 1.22416 1.23206 1.26272 1.26775 1.30226 1.32185 1.33942 1.37122 1.38571 1.39715 1.43691 1.45863 1.50454 1.52908 1.58003 1.69871 1.73422 1.76002 22.24975 22.34482 22.41666 22.44663 22.49371 22.51405 22.53518 22.55303 22.57382 22.59840 22.59929 22.61194 22.65441 22.65937 22.66697 22.67208 22.67631 22.71298 22.75750 31.43889 31.47755 31.51484 31.54787 41.46264 41.53984 41.54745 41.56323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.243984 -0.200631 -0.389644 -0.264685 -0.465822 -0.273641 0.019440 -0.039226 -0.006186 -0.219823 -0.388869 -0.731416 -0.746910 0.194275 -0.713982 0.529102 0.259508 -0.617881 0.021984 0.123292 -0.334040 -0.333848 -0.243900 0.255930 0.049071 -0.371175 0.134626 0.191912 0.198210 0.248284 0.205635 0.214021 0.206693 0.229110 0.262126 0.220945 0.218392 0.213279 0.208738 0.222497 0.317286 0.281691 0.320992 0.268825 0.296040 0.290450 0.383309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.243984 -0.200631 -0.006335 -0.264685 -0.148536 -0.273641 0.019440 -0.039226 0.185726 -0.021613 0.065049 -0.081591 -0.045447 0.194275 -0.069468 0.529102 0.259508 -0.336190 0.021984 0.123292 -0.013048 -0.065023 0.052140 0.255930 0.049071 -0.080726 0.134626 0.00000 -1.95204438e+00 -9.60406589e-01 -1.99941606e-01 4.73116863e+02 -3.02089925e+01 2.66823266e+02 1.87295064e+01 1.38090152e+01 1.40509462e+02 -13.2959 -1.4759 -0.0004 0.0007 0.0008 4.9190 16.3781 20.0080 29.1351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1015 17.8039 29.1219 41.3395 45.8152 49.1661 58.2692 75.1348 85.0205 118.3811 142.6111 149.7890 177.4169 194.0156 197.3314 198.5073 209.4058 225.7522 245.7721 258.1274 277.5822 283.7174 293.6553 309.6715 324.6366 342.4072 345.0502 378.3984 399.2203 408.7612 426.3727 472.1699 478.6545 503.9849 511.0284 548.6031 563.6590 580.8003 606.0519 606.2313 617.9252 648.2700 660.4295 671.1062 690.6629 699.1708 720.7795 731.6291 754.0804 765.5420 769.4586 783.2598 797.1317 800.2166 857.5680 872.0561 873.7270 888.3239 905.0613 918.5056 921.1870 955.7410 962.8869 979.5527 982.2529 999.7548 1012.3494 1026.1368 1029.6580 1047.2160 1056.7406 1083.9052 1104.8944 1118.8552 1132.4677 1155.7139 1167.0630 1176.8078 1179.7724 1197.2588 1237.9120 1246.1018 1261.1082 1273.8446 1279.9092 1297.5204 1325.7013 1334.1062 1336.0798 1345.1605 1356.1424 1360.5828 1361.8798 1379.2610 1390.3478 1393.6429 1397.0242 1425.8389 1463.9406 1466.0087 1469.4839 1474.7828 1478.6252 1480.2673 1482.9857 1487.0449 1488.9281 1504.4563 1527.7141 1555.0181 1569.9824 1609.7942 1617.7048 1630.7051 1669.8176 2939.8835 2955.0857 2974.5590 2978.0253 2983.8176 2998.2991 3036.8218 3067.0835 3070.9171 3075.2976 3082.0000 3087.0283 3109.3817 3142.2584 3156.2642 3170.7556 3193.1983 3195.1196 3501.8479 3520.9279 3.9844 4.3501 8.1770 5.6654 4.3288 3.0125 3.9704 5.2865 5.6408 4.3761 4.7919 4.2131 4.2213 2.1057 1.6572 1.7838 1.3164 1.7196 5.8555 2.8656 3.4252 6.8545 4.8554 4.6822 4.2563 4.2755 4.2580 11.5891 7.1848 2.4424 3.6596 3.2756 6.1891 5.6766 5.5785 3.9028 6.9562 4.1437 2.5745 2.0919 2.9271 6.4603 1.5573 2.7505 4.4166 5.5601 6.0528 4.7097 3.1571 2.0682 6.0781 3.6679 2.2360 4.6658 5.6742 2.5037 1.5358 5.4635 3.5163 1.4091 1.5903 1.5568 2.3224 1.4523 1.8390 1.7306 1.3215 4.3352 1.4855 2.7416 3.1309 1.6327 3.2437 2.3749 2.3024 1.9893 2.2269 2.1620 2.1575 2.3974 1.6298 1.3617 3.9484 1.2081 1.8399 1.2960 2.1022 1.5414 1.9295 1.5768 1.6698 1.9641 3.5334 1.2257 1.2063 1.1950 4.4676 4.6518 3.4187 1.0560 1.0496 1.0565 3.5320 1.2166 1.0632 1.0609 1.0598 3.1867 4.3064 5.3255 7.4766 8.5041 5.4663 5.4923 12.2208 1.0821 1.0832 1.0362 1.0368 1.0610 1.0366 1.0997 1.0994 1.0992 1.0998 1.0986 1.0991 1.0996 1.0922 1.0927 1.0909 1.0941 1.0963 1.0638 1.0763 0.0006 0.0008 0.0041 0.0057 0.0054 0.0043 0.0079 0.0176 0.0240 0.0361 0.0574 0.0557 0.0783 0.0467 0.0380 0.0414 0.0340 0.0516 0.2084 0.1125 0.1555 0.3251 0.2467 0.2645 0.2643 0.2953 0.2987 0.9777 0.6747 0.2404 0.3920 0.4303 0.8355 0.8495 0.8583 0.6921 1.3021 0.8236 0.5571 0.4530 0.6585 1.5996 0.4002 0.7299 1.2413 1.6014 1.8527 1.4853 1.0577 0.7141 2.1203 1.3258 0.8371 1.7603 2.4586 1.1218 0.6908 2.5402 1.6971 0.7004 0.7951 0.8378 1.2686 0.8210 1.0454 1.0192 0.7979 2.6895 0.9279 1.7714 2.0600 1.1302 2.3331 1.7516 1.7398 1.5655 1.7871 1.7641 1.7693 2.0247 1.4715 1.2458 3.6998 1.1550 1.7758 1.2855 2.1768 1.6164 2.0294 1.6811 1.8093 2.1422 3.8612 1.3738 1.3739 1.3675 5.1373 5.5720 4.3167 1.3371 1.3354 1.3538 4.5497 1.5706 1.3777 1.3822 1.3842 4.2496 5.9218 7.5872 10.8578 12.9843 8.4283 8.6051 20.0765 5.5101 5.5732 5.4017 5.4176 5.5656 5.4906 5.9756 6.0931 6.1076 6.1284 6.1481 6.1711 6.2636 6.3536 6.4137 6.4621 6.5729 6.5943 7.6858 7.8616 0.1147 0.0976 0.8212 2.9493 1.7157 0.7049 1.7312 0.7371 2.0338 2.6314 0.7927 2.2851 1.6085 2.2543 0.7190 0.7259 0.1103 0.4519 2.1847 1.5206 4.0078 1.7290 1.7661 3.9509 0.8156 3.0868 10.1647 3.6525 12.5797 3.6763 10.1692 0.2732 8.6692 10.9172 4.1571 2.5868 14.8446 1.2801 94.6956 107.7576 0.2537 34.8413 19.2102 15.6271 39.8140 22.4031 3.2073 1.3515 4.8072 5.8738 15.0194 1.4096 2.6039 16.5635 3.8797 7.2225 40.3441 6.9315 37.7184 12.2578 38.0094 4.4211 0.1844 7.2338 2.1398 22.1780 1.2672 334.9403 4.9514 4.6818 126.5933 17.1466 38.9107 162.0182 11.2766 56.0820 25.0217 45.2654 24.4739 0.7235 42.4929 7.0531 90.2777 14.0115 84.2298 13.4186 54.0816 110.5507 189.1505 0.8659 77.7026 187.5550 32.6614 13.3558 23.1346 21.8612 128.8888 27.1530 30.4760 2.0832 8.6490 27.0020 1005.0611 234.8489 11.3356 4.9366 8.3535 495.0512 42.4642 137.2836 51.3590 217.2647 136.5471 72.8863 416.5217 20.6251 48.1585 32.0401 36.1697 24.4733 32.1088 4.0323 16.1265 86.5252 43.5712 47.0016 33.7045 14.4332 11.2153 0.4389 5.9187 16.3113 15.3646 49.0395 11.8998 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.05 -0.04 0.00 0.01 0.03 0.04 0.04 -0.08 0.06 0.04 -0.11 0.01 -0.05 0.03 0.01 -0.01 0.03 -0.02 -0.02 0.08 0.03 -0.01 -0.02 -0.06 0.05 0.03 0.01 -0.06 0.02 -0.11 0.10 -0.10 -0.05 0.03 0.11 0.07 -0.11 -0.06 0.01 -0.06 0.00 -0.14 0.24 -0.07 0.01 -0.05 0.03 0.01 -0.03 0.04 0.01 -0.03 0.02 -0.01 -0.03 0.06 0.01 -0.01 0.02 -0.01 -0.05 0.05 -0.01 -0.04 0.07 -0.01 -0.01 0.07 0.01 0.01 0.01 0.03 0.02 -0.04 0.04 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