Gaussian 09 GINC-KIMIK2119 CBGUSER 000122664 EM64L-G09RevD.01 27-Aug-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 491.05398299999996 0 1 AuxInfo=1/0/N:25,26,28,22,24,29,27,30,23,31,21,19,18,20,17,6,10,14,15,16,8,9,12,13,5,4,11,7,3,1,2/E:(18,19)/CRV:3.3,6.3,7.3,8.3,10.3,12.2,14.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOOO1O1OOO1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;;;;;s4s17s22;s4s22;s6s22;s5s24;s17s18;s17s19;s19s27;s10s20s29;s18s20s21;s22;s23;s24;s25;s25;s26;s26;s28;s6;s18;s8;s21;s21;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21657.inp" -scrdir="/scratch/" chk=000122664.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122664 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 6 8 10 12 14 15 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 22 23 24 24 25 25 26 26 27 28 29 5 7 8 9 7 11 12 13 11 14 15 16 23 24 26 25 40 42 30 45 46 47 23 27 28 27 31 41 28 29 30 31 31 43 44 23 24 25 32 33 26 34 35 36 37 38 29 39 30 1.618 1.6156 1.6178 1.5011 1.6145 1.6157 1.6165 1.5003 1.6161 1.6164 1.616 1.5004 1.4458 1.4458 1.4175 1.4211 0.9724 0.981 1.225 0.9808 0.9809 0.9808 1.4593 1.3531 1.377 1.3356 1.3936 1.0147 1.3225 1.3665 1.4004 1.3206 1.372 1.0142 1.0142 1.5244 1.5245 1.5133 1.0978 1.0977 1.5164 1.097 1.0949 1.095 1.0945 1.0945 1.3643 1.0815 1.4493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 7 7 7 11 11 12 11 11 11 14 14 15 23 1 25 1 1 2 2 3 3 23 23 27 27 27 31 28 30 31 31 43 23 23 23 24 24 25 4 4 4 17 17 22 4 4 4 22 22 26 6 6 6 22 22 35 5 5 5 24 24 37 17 17 18 17 17 19 19 19 27 10 10 20 18 18 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 11 12 14 15 17 17 17 18 18 18 19 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 24 26 40 2 42 3 45 46 47 27 28 28 31 41 41 29 31 43 44 44 24 25 32 25 32 32 17 22 33 22 33 33 22 26 34 26 34 34 22 35 36 35 36 36 24 37 38 37 38 38 18 29 29 19 39 39 27 30 30 20 29 29 20 21 21 104.5454 104.3827 114.8274 103.2143 114.1784 114.3798 103.3743 103.8545 115.2188 103.4722 114.5885 114.8165 103.084 103.5874 114.6383 103.4785 115.139 115.3134 90.9724 119.9672 107.0743 131.3873 118.9069 131.8169 118.9263 118.9549 119.0048 127.9433 126.5616 105.495 115.9041 123.4888 120.6071 104.2595 121.2425 121.1574 121.4501 117.3924 85.1085 119.1589 114.3638 113.1248 112.7678 110.21 116.5082 91.8395 109.4867 113.5053 110.4499 113.988 91.8378 110.2988 110.4707 115.5083 114.7997 112.1092 108.7533 107.8444 108.8076 110.5922 112.0155 108.724 108.63 109.5914 108.6582 110.2394 111.3946 108.2995 129.5406 107.1255 123.3339 112.4813 122.3933 125.1253 110.6387 128.9366 120.4247 123.8231 121.518 114.659 124.4359 113.3576 122.2065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 5 8 9 5 7 9 11 12 13 7 12 13 7 11 13 14 15 16 11 15 16 11 14 16 24 24 24 23 23 23 1 1 1 40 40 40 27 27 27 28 28 28 23 23 28 28 23 23 27 27 31 31 41 41 27 27 41 41 29 29 28 28 31 31 30 30 43 43 44 44 24 24 24 25 25 25 32 32 32 23 23 23 25 25 25 32 32 32 23 23 23 24 24 24 32 32 32 4 4 4 22 22 22 34 34 34 17 17 18 18 19 19 27 27 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 27 27 27 27 29 29 29 29 5 5 5 7 7 7 8 8 8 7 7 7 11 11 11 12 12 12 11 11 11 14 14 14 15 15 15 23 23 23 24 24 24 26 26 26 25 25 25 23 23 23 23 23 23 27 27 27 27 28 28 28 28 27 27 27 27 31 31 31 31 28 28 29 29 30 30 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 26 26 26 2 2 2 42 42 42 1 1 1 3 3 3 45 45 45 2 2 2 46 46 46 47 47 47 17 22 33 22 26 34 24 37 38 22 35 36 4 22 33 4 22 33 18 29 18 29 19 39 19 39 17 29 17 29 20 21 20 21 17 39 27 30 10 29 18 21 18 20 18 20 4 17 33 4 17 33 4 17 33 4 26 34 4 26 34 4 26 34 6 35 36 6 35 36 6 35 36 5 37 38 5 37 38 5 37 38 19 30 19 30 10 20 10 20 -54.1059 53.9738 -179.9988 -86.2984 164.7647 40.0002 171.3328 -79.6083 45.025 54.2092 -53.566 179.9934 -173.8054 -65.7428 60.0074 -174.5793 77.7185 -47.8856 65.9025 173.5016 -60.0007 -173.7021 78.6164 -48.1216 174.4439 -78.2531 48.3745 -113.6963 3.8158 120.1007 -3.8157 114.3006 -121.1981 -179.9933 -59.4963 58.6645 179.5191 59.552 -58.216 173.7737 68.9386 -60.5057 -6.3162 -111.1513 119.4044 -0.0246 179.9472 -179.9497 0.0222 -179.9581 -0.0406 -0.0316 179.8858 179.9708 0.003 -0.0744 179.9578 0.0001 179.9975 -179.9561 0.0413 0.0269 -179.8878 -0.012 179.9546 -179.9474 0.0036 -0.0035 179.9993 -179.9849 0.0126 -0.1392 179.8583 -3.6313 116.4303 -115.9403 110.1736 -129.7648 -2.1355 -116.4382 3.6234 131.2528 3.6314 -109.9401 117.2271 -116.051 130.3775 -2.4553 118.0314 4.4599 -128.3728 81.8157 -159.9379 -38.4842 179.4061 -62.3474 59.1063 -53.3201 64.9264 -173.6199 -162.9757 76.9292 -43.3272 -60.5965 179.3083 59.052 73.4687 -46.6265 -166.8828 -0.0069 -179.9767 179.9672 -0.0027 -0.0122 -179.9644 179.9516 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 134082 LenC2= 21821 LenP2D= 63832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 1.14D-03 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 222 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00175 0.00263 0.00332 0.00381 0.00587 0.00749 0.00912 0.01070 0.01159 0.01319 0.01465 0.01518 0.01732 0.02029 0.02060 0.02115 0.02177 0.02259 0.02468 0.02621 0.02746 0.02859 0.03199 0.03586 0.04069 0.04394 0.04686 0.05146 0.05387 0.05457 0.05626 0.05702 0.05927 0.06176 0.06478 0.07566 0.08117 0.08671 0.08924 0.08984 0.09450 0.09878 0.10505 0.11268 0.11445 0.11897 0.12317 0.13006 0.13580 0.13986 0.14355 0.14816 0.15337 0.15500 0.15671 0.15861 0.15971 0.16040 0.16471 0.16758 0.17177 0.17771 0.18763 0.18979 0.20125 0.21912 0.22351 0.22804 0.23443 0.24438 0.24622 0.24734 0.24897 0.24946 0.25321 0.25816 0.26421 0.28337 0.28698 0.29513 0.30383 0.31138 0.31721 0.32229 0.32944 0.33924 0.33987 0.34041 0.34208 0.34246 0.34323 0.34428 0.34635 0.35709 0.36024 0.36361 0.37273 0.38248 0.39762 0.40414 0.41738 0.42684 0.43281 0.43954 0.44492 0.44904 0.45254 0.45289 0.45574 0.46859 0.47569 0.49160 0.49609 0.50963 0.51049 0.52392 0.53594 0.53995 0.56122 0.57791 0.59250 0.59986 0.60415 0.69627 0.72867 0.75819 0.76298 0.91252 0.91888 2.24434 2.95984 5.34754 17.29694 298.76706 RFO step: Lambda=-4.49820607D-06. 1 2 0.00103698 0.00000081 0.00000041 0.00000017 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 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 3.25654 3.29329 3.18880 3.00085 3.31893 3.21113 3.26043 2.97060 3.44542 3.43037 3.02047 2.98759 2.79226 2.90014 2.79440 2.81450 1.87050 1.93568 2.37875 2.00208 1.86404 2.78049 2.77602 2.63563 2.61304 2.60843 2.68034 1.97347 2.54682 2.64908 2.70036 2.50679 2.60677 1.92349 1.92248 2.95186 2.95970 2.88546 2.08611 2.09717 2.89475 2.09403 2.09033 2.08597 2.08301 2.09135 2.63703 2.05132 2.79341 1.77947 1.78994 1.95479 1.83766 2.01174 2.05739 1.74210 1.71158 1.95791 1.79967 2.10126 2.08446 1.59067 1.77293 1.99348 1.91257 1.90157 2.19565 1.56846 2.11933 1.91003 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002320 0.000443 0.004907 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.917760e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 6 8 10 12 14 15 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 22 23 24 24 25 25 26 26 27 28 29 5 7 8 9 7 11 12 13 11 14 15 16 23 24 26 25 40 42 30 45 46 47 23 27 28 27 31 41 28 29 30 31 31 43 44 23 24 25 32 33 26 34 35 36 37 38 29 39 30 1.7233 1.7427 1.6874 1.588 1.7563 1.6993 1.7253 1.572 1.8232 1.8153 1.5984 1.581 1.4776 1.5347 1.4787 1.4894 0.9898 1.0243 1.2588 1.0595 0.9864 1.4714 1.469 1.3947 1.3828 1.3803 1.4184 1.0443 1.3477 1.4018 1.429 1.3265 1.3794 1.0179 1.0173 1.5621 1.5662 1.5269 1.1039 1.1098 1.5318 1.1081 1.1062 1.1038 1.1023 1.1067 1.3955 1.0855 1.4782 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 5 5 5 7 7 8 7 7 7 11 11 12 11 11 11 14 14 15 23 1 25 1 1 2 2 3 3 23 23 27 27 27 31 28 30 31 31 43 23 23 23 24 24 25 4 4 4 17 17 22 4 4 4 22 22 26 6 6 6 22 22 35 5 5 5 24 24 37 17 17 18 17 17 19 19 19 27 10 10 20 18 18 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 11 12 14 15 17 17 17 18 18 18 19 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 24 26 40 2 42 3 45 46 47 27 28 28 31 41 41 29 31 43 44 44 24 25 32 25 32 32 17 22 33 22 33 33 22 26 34 26 34 34 22 35 36 35 36 36 24 37 38 37 38 38 18 29 29 19 39 39 27 30 30 20 29 29 20 21 21 101.9562 102.5561 112.001 105.29 115.2644 117.8797 99.815 98.066 112.1802 103.1133 120.3933 119.4307 91.1385 101.5815 114.2177 109.5824 108.9518 125.8014 89.8662 121.4287 109.4367 126.2831 109.0318 132.7713 108.7996 114.9713 132.4164 125.3356 127.2219 107.4117 114.3175 120.6499 122.4553 109.2905 123.1034 116.2689 122.7388 119.9351 85.7214 116.5018 110.6617 119.0138 110.9562 111.5394 111.1552 92.2014 112.0393 119.0275 107.9289 113.7524 89.9091 112.845 107.7608 122.1137 113.2791 108.9515 109.9929 109.6872 104.9336 111.2905 112.1051 108.6239 114.9641 102.7541 110.3155 110.395 108.6285 109.6161 128.3348 108.1156 123.5484 108.901 125.0819 125.9935 106.2522 132.7119 121.0314 122.7938 124.4005 112.8033 125.0766 115.1362 119.7826 -DE/DX = -0.0023|-DE/DX = 0.0014|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0023|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0022|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 9 5 8 9 5 7 9 11 12 13 7 12 13 7 11 13 14 15 16 11 15 16 11 14 16 24 24 24 23 23 23 1 1 1 40 40 40 27 27 27 28 28 28 23 23 28 28 23 23 27 27 31 31 41 41 27 27 41 41 29 29 28 28 31 31 30 30 43 43 44 44 24 24 24 25 25 25 32 32 32 23 23 23 25 25 25 32 32 32 23 23 23 24 24 24 32 32 32 4 4 4 22 22 22 34 34 34 17 17 18 18 19 19 27 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 27 27 27 27 29 29 29 5 5 5 7 7 7 8 8 8 7 7 7 11 11 11 12 12 12 11 11 11 14 14 14 15 15 15 23 23 23 24 24 24 26 26 26 25 25 25 23 23 23 23 23 23 27 27 27 27 28 28 28 28 27 27 27 27 31 31 31 31 28 28 29 29 30 30 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 26 26 26 2 2 2 42 42 42 1 1 1 3 3 3 45 45 45 2 2 2 46 46 46 47 47 47 17 22 33 22 26 34 24 37 38 22 35 36 4 22 33 4 22 33 18 29 18 29 19 39 19 39 17 29 17 29 20 21 20 21 17 39 27 30 10 29 18 21 18 20 18 20 4 17 33 4 17 33 4 17 33 4 26 34 4 26 34 4 26 34 6 35 36 6 35 36 6 35 36 5 37 38 5 37 38 5 37 38 19 30 19 30 10 20 10 31.2333 140.0971 -92.5522 152.062 45.3081 -86.3796 -150.1818 -43.8669 86.3123 95.1614 -9.7346 -136.1557 -141.7726 -41.0233 95.1589 128.1232 26.013 -110.6958 28.0425 138.3017 -83.3726 -168.3734 88.9059 -52.2296 -6.1962 89.2224 -137.809 -134.0556 -11.6741 105.0966 11.634 136.8165 -102.8527 75.1727 -164.86 -48.0624 85.3036 -37.4174 -153.9345 177.6232 72.4432 -59.14 -0.0991 -105.2791 123.1377 -0.112 -179.737 177.9874 -1.6377 179.7621 1.4429 1.7093 -176.61 178.0666 -2.361 -19.7027 159.8697 1.0086 -179.7759 -160.8629 18.3526 -1.1256 177.1744 0.0954 -179.1142 176.7954 -3.7473 2.2255 -176.9562 -178.4705 0.7898 13.3161 -167.4237 11.4683 127.214 -103.821 131.878 -112.3763 16.5887 -99.331 16.4147 145.3798 -11.028 -128.2461 98.3256 -129.0749 113.707 -19.7213 99.4743 -17.7438 -151.1722 72.6382 -165.5906 -43.7055 173.0788 -65.15 56.7351 -55.7283 66.043 -172.072 -92.9796 151.3691 31.1505 12.2318 -103.4195 136.3619 147.3743 31.723 -88.4956 0.9577 -179.7201 -178.6894 0.6328 0.931 -178.5161 -178.1834 -DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0019|-DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = 0.0009|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0011|-DE/DX = 0.0011|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0018|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 0 491.05398299999996 AuxInfo=1/0/N:25,26,28,22,24,29,27,30,23,31,21,19,18,20,17,6,10,14,15,16,8,9,12,13,5,4,11,7,3,1,2/E:(18,19)/CRV:3.3,6.3,7.3,8.3,10.3,12.2,14.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOOO1O1OOO1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;;;;;s4s17s22;s4s22;s6s22;s5s24;s17s18;s17s19;s19s27;s10s20s29;s18s20s21;s22;s23;s24;s25;s25;s26;s26;s28;s6;s18;s8;s21;s21;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943777 0.000000 4.835804 2.950278 0.000000 5.036665 5.908483 6.090850 0.000000 1.618037 3.635858 4.671954 3.637433 0.000000 6.194090 6.662982 5.102661 4.261438 4.777356 0.000000 1.615556 1.614545 4.133300 5.178538 2.557553 6.604977 0.000000 1.617819 4.116936 6.346367 5.364695 2.556527 7.326834 2.534226 0.000000 1.501059 3.417114 4.983862 6.252798 2.628846 6.560555 2.617192 2.622089 0.000000 8.476445 6.395379 5.042955 6.912934 7.946771 7.209969 7.343067 9.503580 9.283177 0.000000 3.324613 1.615716 1.616069 5.215816 3.328929 5.206109 2.534584 4.771150 3.728395 5.639734 0.000000 3.331083 1.616493 3.433660 7.218292 4.364975 7.381882 2.543564 4.556519 3.071915 7.602255 2.537823 0.000000 4.199613 1.500294 3.560179 6.471257 4.842055 7.625878 2.630931 5.071123 4.826611 5.783508 2.622729 2.626733 0.000000 5.148037 3.426329 1.616364 7.370270 5.293554 5.924011 4.652661 6.723935 4.816767 6.445659 2.531203 3.102103 4.225714 0.000000 5.208885 4.137539 1.615997 5.527457 4.572105 3.620464 4.912289 6.729435 5.362230 5.316272 2.539722 4.662713 4.930690 2.538052 0.000000 5.939282 3.561244 1.500384 6.671506 5.810644 6.014004 4.926524 7.325834 6.250401 3.863261 2.623835 4.230343 3.534463 2.631402 2.633624 0.000000 5.703583 5.309357 4.647273 2.470539 4.532131 3.952826 5.282417 6.509535 6.774071 4.520488 4.300973 6.713589 5.571784 6.171642 4.125588 4.812162 0.000000 6.991687 6.166664 4.241785 4.516813 5.851409 3.285354 6.610804 8.154010 7.675763 4.060028 4.742233 7.263273 6.505250 5.625173 3.228526 4.280731 2.432182 0.000000 6.473346 5.166417 4.797739 4.239866 5.767903 5.972706 5.502079 7.210421 7.597698 2.948521 4.552628 6.695632 4.799732 6.399407 4.925460 4.318099 2.244484 3.519981 0.000000 8.320108 6.651954 4.472935 6.489853 7.515437 5.520900 7.540775 9.547387 8.940425 2.317654 5.412457 7.686161 6.549229 5.794750 4.072398 3.722763 4.061722 2.401530 3.717584 0.000000 8.709653 7.592577 5.003268 6.757179 7.682031 4.308714 8.332357 10.045990 9.108320 4.673233 6.073480 8.392839 7.914851 6.009068 3.897707 4.855909 4.737346 2.310952 5.409352 2.357413 0.000000 4.489037 5.201628 4.653950 2.134430 2.962605 2.385890 4.793755 5.387622 5.313405 6.614056 4.074486 6.241394 6.078965 5.761517 3.748953 5.522273 2.495620 3.464624 4.555721 5.643008 5.419425 0.000000 5.449207 5.803482 5.297454 1.445825 4.014467 3.230016 5.446271 6.143309 6.494767 5.948041 4.779367 7.086592 6.355607 6.651159 4.516300 5.802916 1.459347 3.103024 3.647655 5.203907 5.319948 1.524429 0.000000 3.924627 5.253450 5.532141 1.445789 2.383699 3.761506 4.404783 4.401124 4.999586 7.440037 4.542858 6.350727 6.114405 6.587933 4.947099 6.402785 3.132757 4.784093 4.951822 6.837109 6.874866 1.524505 2.061956 0.000000 5.343166 6.325176 5.415286 3.237195 3.796725 1.421138 5.936257 6.269422 5.871181 7.647928 5.079235 7.125609 7.347763 6.280013 4.183923 6.418708 3.726509 3.968620 5.881184 6.293086 5.477356 1.513286 2.619525 2.535002 0.000000 2.630337 4.123634 5.146544 2.431216 1.417507 4.834341 3.027301 3.023544 3.930632 7.455817 3.823906 5.228960 4.995143 6.101939 5.000938 6.026550 3.683508 5.480259 4.936201 7.199548 7.566958 2.571874 3.128918 1.516371 3.736382 0.000000 6.407948 5.516686 4.171143 3.765826 5.339983 3.945668 5.859578 7.424400 7.298882 3.558579 4.309593 6.818040 5.690447 5.721852 3.566350 4.095565 1.353090 1.335561 2.245675 2.726128 3.523000 3.229063 2.527622 4.238565 4.193051 4.746334 0.000000 5.764261 5.079216 4.975696 2.933908 4.861842 5.284219 5.047552 6.385205 6.984079 4.184296 4.435863 6.629064 5.014567 6.543184 4.883305 4.889656 1.377012 3.488007 1.322454 4.465590 5.686224 3.554103 2.533765 3.746098 4.940725 3.859531 2.173143 0.000000 6.826793 5.422027 4.264290 4.609896 6.008848 5.260422 5.968748 7.796442 7.766917 2.336087 4.452078 6.798596 5.233249 5.866101 4.129086 3.736461 2.186207 2.376506 1.366503 2.398931 4.065065 4.374776 3.613814 5.173025 5.482509 5.379239 1.364344 2.122843 0.000000 7.852944 6.058418 4.441607 6.021804 7.152268 6.009142 6.897273 8.941691 8.641101 1.225033 5.060896 7.274773 5.727360 5.922044 4.404440 3.531715 3.563605 2.835334 2.541050 1.400366 3.643990 5.551734 4.927267 6.502652 6.497420 6.680759 2.442217 3.546713 1.449264 0.000000 7.936036 6.681702 4.370477 5.870168 6.952407 4.311277 7.401555 9.193476 8.504992 3.502262 5.260319 7.668016 6.862704 5.648871 3.511244 4.062347 3.626140 1.393602 4.048431 1.320556 1.371967 4.783655 4.477602 6.119535 5.206876 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3.501492 3.805629 2.157390 4.732811 1.106694 5.861468 4.587191 6.545651 7.968647 7.978026 3.635464 4.619704 2.679839 4.842627 5.084544 1.805232 0.000000 3.407547 3.311377 3.689280 2.620768 4.320278 5.751253 2.685820 4.856182 3.106551 5.310633 2.470318 4.299957 4.437473 4.590621 3.364081 4.889772 2.194488 4.596961 2.171233 5.669945 6.877380 3.921155 2.909028 3.841642 5.341410 4.223807 3.285754 1.085514 3.292395 4.717195 5.608287 3.849352 3.680794 4.714794 6.104918 5.694911 5.320309 3.955445 0.000000 5.433234 8.183056 9.057719 4.965293 4.979775 0.989826 6.641000 6.587177 4.485624 6.870235 8.089282 8.242082 9.398694 9.134169 8.225144 10.564715 4.219126 3.204907 5.880113 5.135970 4.042678 2.861862 3.815801 4.338730 2.044286 5.219658 3.955063 5.425004 5.122335 5.703348 4.017414 2.739873 4.017132 4.735753 2.283409 2.867210 5.535922 6.180351 6.103940 0.000000 5.660123 7.749417 7.939863 4.370616 5.678740 1.806314 6.434249 7.094649 4.435392 5.186273 7.197795 8.045657 9.023020 8.402964 6.860310 9.367523 2.805251 1.044315 4.333852 3.358031 2.612469 3.037398 2.904137 4.499912 2.831580 5.701108 2.113195 4.084173 3.365274 3.933298 2.166140 3.168335 2.809315 4.971630 3.759155 3.177911 6.344257 6.380609 4.983422 2.311795 0.000000 2.241421 2.896033 5.016752 5.748606 3.512066 7.637972 2.751716 1.024319 3.220706 7.774609 4.018098 1.733969 3.903580 3.947006 5.612604 6.163090 5.882399 7.537095 5.681702 8.341514 9.422649 5.849362 6.200168 5.649184 7.151749 4.669884 6.575161 5.270630 6.484117 7.465840 8.345110 5.030679 7.307678 6.653980 7.222612 8.011269 5.312208 4.577974 4.852651 7.366895 7.644164 0.000000 8.519739 10.375259 9.614812 7.807205 8.903047 4.868783 9.390002 9.687160 7.006281 4.748657 9.498894 10.357362 11.814212 10.022637 8.182693 10.992636 5.713354 3.277466 6.075330 2.500286 1.017868 6.599306 6.350994 8.086810 6.257761 9.186674 4.390330 6.578446 4.676281 3.927515 2.044938 6.470361 6.157879 8.586998 6.988010 6.542927 9.853776 9.840560 7.652715 4.908229 3.617023 10.082779 0.000000 7.937666 10.003083 9.728676 6.761596 8.010864 3.433168 8.796410 9.240285 6.570491 5.617680 9.287623 10.161602 11.344234 10.196235 8.424019 11.131554 5.028146 2.579560 6.025731 3.268245 1.017333 5.411889 5.285684 6.887242 4.812750 8.103791 3.940707 6.162562 4.731328 4.522951 2.110856 5.494325 4.945625 7.231641 5.547942 4.961350 8.667172 8.822410 7.168369 3.669055 2.450264 9.764306 1.761959 0.000000 3.775640 2.297261 2.836157 6.381863 5.397701 8.744378 3.396180 3.449754 4.138462 6.829857 2.602910 1.059458 3.451362 1.486785 3.794183 3.825785 6.029086 7.806927 4.947055 8.064072 9.679070 7.000349 6.790058 6.866199 8.433515 6.228208 6.604064 4.944971 6.032399 6.874559 8.418031 6.292021 7.808624 7.902703 8.793191 9.175681 7.106471 5.872493 4.472930 8.616886 8.227286 2.536837 10.227784 10.205249 0.000000 5.706792 4.073284 2.404178 7.865332 7.402792 9.992287 5.316406 5.514189 5.616856 6.367637 3.529747 3.259559 5.055541 0.986407 3.267187 2.988874 7.005173 8.500091 5.299912 8.140137 10.112050 8.527778 8.068740 8.589202 9.916405 8.184632 7.284160 5.786605 6.331249 6.810543 8.812547 7.833104 8.973721 9.634584 10.414429 10.623091 9.137071 7.831228 5.510295 9.882732 9.136203 4.631216 10.489379 10.800837 2.206081 0.000000 4.785509 4.477343 2.809328 4.949838 6.139452 6.685673 4.510057 5.848934 3.871258 3.183181 3.042284 4.791010 5.831657 3.780172 1.471372 4.153054 3.260352 4.608824 1.098466 4.455265 6.372697 5.603897 4.631040 6.046581 6.815334 6.453886 3.313779 2.131824 2.265684 3.114310 4.994091 5.249433 5.236795 6.980535 7.645117 7.282182 7.545076 6.333138 2.551230 6.881138 5.405379 5.602112 6.867629 6.993767 4.391791 4.398271 0.000000 0.1622983 0.1034538 0.0726003 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 346 346 346 346 346 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 134082 LenC2= 21182 LenP2D= 61727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 1.23D-03 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2662.40274318182 -2659.15374672638 3.248996455436 -2661.94031376703 -2.786567040647 -2660.90460432586 1.035709441167 -2663.72052185323 -2.815917527365 -2663.74029211563 -0.019770262405 -2663.75545056808 -0.015158452442 -2663.76412997482 -0.008679406747 -2663.76766381890 -0.003533844072 -2663.76849638990 -0.000832571008 -2663.76857828844 -0.000081898537 -2663.76859524161 -0.000016953167 -2663.76856040964 0.000034831965 -2663.76855855886 0.000001850778 -2663.76856187267 -0.000003313807 -2663.76856225829 -0.000000385623 -2663.76856243684 -0.000000178547 -2663.76856244841 -0.000000011564 -2663.76856244956 -0.000000001160 -2663.76856244952 0.000000000041 -2663.76856244951 0.000000000011 -2663.76856245 21 2.657685213531e+03 -1.504047874407e+04 5.340335669751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2280474425. IVT= 425636 IEndB= 425636 NGot= 2818572288 MDV= 562813112 LenX= 562813112 LenY= 562678715 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= 67161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49469099e+00 3.45210765e+00 5.25806402e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 0.022098711 0.017939496 0.018149675 0.008713960 -0.023786987 -0.018473555 -0.017856289 0.006760303 0.003498882 -0.012847501 0.012514533 -0.043938239 -0.012550423 0.021005619 0.029055376 -0.031205425 -0.018956005 0.005353319 -0.009549715 -0.004912766 -0.035277659 0.022164153 0.026220625 -0.036647230 0.030529033 -0.029394699 0.066347956 -0.020956043 -0.041647983 -0.028670618 -0.003724410 0.050452866 0.023254000 0.035000365 -0.017452156 0.029170096 -0.026408520 -0.034247218 -0.062491925 0.040093494 -0.030909499 0.034651811 -0.008141116 0.048780670 0.022820675 -0.054416204 -0.044187480 -0.043638569 0.020402579 0.032529828 -0.000469147 -0.015844326 0.010249384 0.037673913 0.006517121 -0.007661128 -0.025752710 -0.012736153 0.001854101 0.028557798 -0.003856537 -0.001491259 0.021299058 0.014466893 -0.008066573 0.024112699 -0.030673534 -0.000691924 0.016961619 0.031270952 -0.005300328 0.015287038 0.011400049 0.001818328 -0.010293890 -0.009431204 0.015632210 -0.024542288 0.006372130 0.006991952 -0.001543111 0.021725957 0.005092853 -0.034705844 -0.015997937 -0.020444697 -0.001343693 0.014829127 0.016564762 0.001126573 -0.004379387 -0.009174516 -0.009904198 -0.002362231 -0.002097808 0.003400252 -0.008077162 0.002833056 -0.001069701 0.005643574 0.002655839 0.001271385 0.013007299 0.000318689 -0.001892871 0.001889809 0.012094962 -0.007142061 0.003882356 0.004449494 -0.006394647 -0.008874979 -0.001716347 -0.005946719 0.001841176 0.003126163 -0.001143673 -0.006085515 0.002732614 0.016047115 0.007394161 0.005677011 0.006249648 0.003377521 -0.000311831 -0.001853234 -0.001801053 -0.003302631 -0.006070328 -0.000536045 0.003280210 0.001562517 0.000431507 -0.004086684 0.002856263 0.000738789 -0.004094235 0.001616455 -0.005479005 0.002359189 -0.001118211 0.066347956 0.020607054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2663.95980253967 -2663.95980990247 -0.000007362803 -2663.95980783342 0.000002069054 -2663.95981041253 -0.000002579107 -2663.95981045851 -0.000000045985 -2663.95981047561 -0.000000017101 -2663.95981047761 -0.000000001997 -2663.95981047777 -0.000000000163 -2663.95981047780 -0.000000000022 -2663.95981048 9 2.653770533259e+03 -1.476324924077e+04 5.204264964145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2280474425. IVT= 425636 IEndB= 425636 NGot= 2818572288 MDV= 562813112 LenX= 562813112 LenY= 562678715 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= 67161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.556507 -76.551192 -76.519111 -18.846969 -18.830473 -18.830038 -18.828387 -18.813691 -18.811794 -18.808809 -18.808684 -18.778328 -18.775413 -18.756969 -18.751988 -18.741360 -14.127059 -14.091432 -14.086075 -14.056654 -14.006652 -10.059214 -10.057476 -10.035297 -10.023580 -10.020129 -10.019658 -10.017079 -10.004077 -9.980930 -9.978320 -6.524239 -6.518279 -6.486945 -4.741393 -4.740347 -4.739700 -4.734954 -4.734580 -4.734132 -4.703841 -4.703441 -4.702281 -1.034475 -1.023219 -1.009082 -1.006658 -0.997416 -0.970211 -0.966636 -0.960886 -0.945113 -0.943062 -0.934230 -0.911179 -0.907759 -0.901223 -0.894176 -0.874741 -0.871522 -0.834348 -0.778446 -0.752995 -0.737136 -0.696704 -0.658517 -0.648518 -0.638732 -0.633292 -0.609179 -0.596252 -0.572299 -0.568534 -0.561261 -0.552406 -0.539484 -0.533981 -0.526186 -0.514553 -0.506759 -0.499819 -0.491769 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1.143471 1.149940 1.201885 1.225713 1.247133 1.266141 1.286279 1.294576 1.314431 1.349726 1.381147 1.399513 1.406457 1.422505 1.462050 1.498283 1.511255 1.518832 1.553963 1.596081 1.630014 1.664230 1.721135 1.737343 1.762451 1.828067 4.536487 4.578875 4.600956 4.602766 4.628262 4.663970 4.684712 4.707452 4.712703 6.056426 6.119833 6.203381 22.301795 22.369372 22.391511 22.445576 22.457272 22.503172 22.534696 22.569769 22.599235 22.661274 31.411809 31.448794 31.466878 31.502863 31.515591 41.356904 41.381207 41.391527 41.406346 41.429219 41.436226 41.456220 41.491450 41.499680 41.514012 41.539228 41.549189 41.569745 166.379241 166.453707 166.551322 106.133825 106.134112 106.133941 29.119089 29.117264 29.116840 29.117478 29.119078 29.118039 29.117674 29.116623 29.118456 29.118105 29.118183 29.118571 29.117059 22.043177 22.044038 22.043156 22.046103 22.045358 15.959077 15.959421 15.953333 15.955084 15.959343 15.958334 15.957202 15.958510 15.952453 15.954965 15.611382 15.612373 15.611187 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2.620740 2.300191 2.196951 1.867936 1.846969 2.262304 2.149753 2.097908 2.341899 1.922711 1.895458 2.070011 1.744483 1.671844 1.774677 2.628241 2.169845 2.061458 2.101860 1.799745 2.297818 2.449358 1.912271 1.761029 1.979585 1.897624 1.674602 2.071078 1.474626 1.963410 1.940219 2.321828 1.517693 1.799046 1.569293 1.608656 1.840019 1.841400 1.913971 1.847237 2.153695 1.481577 2.077499 1.540937 1.999432 2.037444 2.054552 1.749845 1.712003 1.869862 2.065046 2.267066 2.206485 2.356721 1.895912 2.181250 1.889917 2.269556 2.236137 2.483074 2.305423 2.589701 2.498624 2.636779 2.475023 2.446377 2.564429 2.249148 2.320453 2.362258 2.100694 2.338184 2.240880 2.518997 2.151164 2.720667 2.582460 2.053426 2.636350 3.527728 2.096008 2.731181 2.662127 2.276076 2.506852 2.507861 2.581800 2.586923 2.597191 2.498971 2.349634 2.414678 2.369271 2.458156 2.325102 2.376228 2.491519 2.519830 2.477130 2.560105 2.571254 2.488777 2.578421 2.712509 2.621846 2.719512 2.808332 2.842652 2.848458 2.765896 2.661907 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-0.000006731 0.000015282 0.000009464 -0.000001637 0.000007922 -0.000003486 0.000006205 0.000004607 0.000002307 0.000048462 0.000042193 -0.000009722 -0.000010495 0.000002888 0.000012008 0.000039580 0.000422403 0.000052788 491.05398299999996 AuxInfo=1/0/N:25,26,28,22,24,29,27,30,23,31,21,19,18,20,17,6,10,14,15,16,8,9,12,13,5,4,11,7,3,1,2/E:(19,20)/CRV:3.3,6.3,7.3,8.3,10.3,14.2,17.1,19.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOOO1O1OOO1OO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;;;;;s4s17s22;s4s22;s6s22;s5s24;s17s18;s17s19;s19s27;s10s20s29;s18s20s21;s22;s23;s24;s25;s25;s26;s26;s28;s6;s18;s8;s21;s21;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000122664 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C10H16N5O13P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 491.05398299999996 0 1 AuxInfo=1/0/N:25,26,28,22,24,29,27,30,23,31,21,19,18,20,17,6,10,14,15,16,8,9,12,13,5,4,11,7,3,1,2/E:(19,20)/CRV:3.3,6.3,7.3,8.3,10.3,14.2,17.1,19.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOOO1O1OOO1OO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;;;;;s4s17s22;s4s22;s6s22;s5s24;s17s18;s17s19;s19s27;s10s20s29;s18s20s21;s22;s23;s24;s25;s25;s26;s26;s28;s6;s18;s8;s21;s21;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17932.inp" -scrdir="/scratch/" chk=000122664-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000122664 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001175 0.000249 0.077486 0.024908 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.182128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4241.2539884468 366 844 366 130 130 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 0 491.05398299999996 AuxInfo=1/0/N:25,26,28,22,24,29,27,30,23,31,21,19,18,20,17,6,10,14,15,16,8,9,12,13,5,4,11,7,3,1,2/E:(19,20)/CRV:3.3,6.3,7.3,8.3,10.3,14.2,17.1,19.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOOO1O1OOO1OO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;;;;;s4s17s22;s4s22;s6s22;s5s24;s17s18;s17s19;s19s27;s10s20s29;s18s20s21;s22;s23;s24;s25;s25;s26;s26;s28;s6;s18;s8;s21;s21;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.121586 0.000000 5.205780 3.227916 0.000000 3.672028 4.797804 6.233552 0.000000 1.723285 4.349453 6.759568 3.400984 0.000000 5.563616 8.105625 8.935731 4.419672 5.073266 0.000000 1.742733 1.756304 4.347637 3.355074 2.692796 6.549969 0.000000 1.687439 3.438937 5.690588 5.309654 2.661110 6.894422 2.726820 0.000000 1.587980 3.972439 5.048033 3.709249 2.746222 4.654850 2.814437 2.806280 0.000000 6.908303 7.453295 5.565093 7.040706 8.110195 6.811024 7.242033 7.868519 5.486415 0.000000 3.830138 1.699259 1.823241 4.721055 5.207389 7.919176 2.643780 4.532254 4.036907 6.160888 0.000000 3.056187 1.725347 3.507486 5.843799 4.554115 8.365435 2.629030 2.635420 3.787163 7.346038 2.682280 0.000000 4.298111 1.571975 4.229560 5.540258 5.146227 9.263954 2.764107 4.428890 5.389725 8.911152 2.839274 2.848390 0.000000 4.829201 3.151703 1.815274 6.902924 6.509640 9.202584 4.350692 4.786862 4.806530 6.100973 2.598259 2.491506 4.260022 0.000000 5.342889 4.219192 1.598364 5.962365 6.862526 8.077745 4.814502 6.100768 4.716185 4.010277 2.655012 4.432292 5.446113 2.791938 0.000000 6.550459 4.045399 1.580965 7.356244 8.032556 10.389648 5.450444 6.927207 6.563069 6.768413 2.861551 4.490333 4.540553 2.767451 2.830309 0.000000 3.957576 5.220675 5.457292 2.430637 4.426211 3.762166 4.107656 5.570416 3.007094 4.681175 4.532321 5.846449 6.433875 6.165486 4.616005 6.797808 0.000000 5.687509 7.471688 7.269535 4.539085 6.003070 2.820033 6.341784 7.113842 4.334198 4.180860 6.723222 7.749877 8.805337 7.814956 6.071069 8.677573 2.497740 0.000000 4.454964 4.756474 3.748017 4.177265 5.600778 5.628868 4.370091 5.734547 3.381199 3.140327 3.528560 5.154560 6.126439 4.603270 2.556188 5.116410 2.221654 3.568725 0.000000 6.967422 8.310217 7.189715 6.523600 7.734068 5.032874 7.594810 8.139780 5.427500 2.361133 7.256427 8.316713 9.770171 7.692501 5.714627 8.532725 4.133747 2.435980 3.795620 0.000000 7.735700 9.657489 9.125238 6.848669 8.025636 3.911590 8.582981 8.982743 6.272120 4.700522 8.847419 9.729334 11.058718 9.567237 7.758123 10.525548 4.847875 2.361532 5.482905 2.341023 0.000000 3.618655 5.948542 7.325823 2.191035 3.002042 2.470785 4.296985 5.142686 3.218930 6.881748 5.990493 6.463130 6.948609 7.629370 6.820095 8.687618 2.612448 3.590720 4.653830 5.825612 5.618747 0.000000 4.034836 5.619216 6.516865 1.477599 3.904956 3.196187 4.197910 5.708875 3.481101 6.098127 5.282027 6.394302 6.621570 7.165228 5.894506 7.788720 1.469007 3.102649 3.648299 5.235619 5.381900 1.562056 0.000000 3.491301 5.379931 7.272524 1.534687 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3.925290 4.301321 2.302270 6.463260 5.646637 5.780611 6.679128 6.973562 6.407657 8.337591 2.696360 3.594214 4.374909 5.560241 5.555112 1.103922 2.208067 2.215489 2.188113 2.810852 3.293558 3.524756 4.292412 5.426146 4.816659 0.000000 5.142040 6.588632 7.284213 2.155353 4.903287 3.191550 5.225901 6.814367 4.542911 6.404574 6.131752 7.449463 7.516824 8.086202 6.551778 8.484153 2.096018 3.079649 4.216928 5.302476 5.174779 2.251244 1.109775 2.794561 2.734378 4.256096 2.833230 3.256594 4.058337 5.264989 4.445099 3.094952 0.000000 4.548385 6.282910 8.223020 2.149583 3.404624 4.213008 4.631962 5.959893 4.843782 8.767368 6.605586 7.183498 6.810313 8.667471 8.022336 9.352493 4.129023 5.541435 6.140283 7.840439 7.576672 2.247827 2.735837 1.108115 2.791727 2.162634 5.226598 4.873682 6.357498 7.693322 6.952738 3.113289 3.016454 0.000000 5.144622 7.848960 9.422448 4.149821 4.037944 2.133495 6.123473 6.334413 4.840147 8.441122 8.084981 8.180841 8.766291 9.549554 8.894946 10.819094 4.631184 4.679592 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9.367523 2.805251 1.044315 4.333852 3.358032 2.612470 3.037399 2.904137 4.499912 2.831579 5.701108 2.113195 4.084174 3.365274 3.933299 2.166140 3.168335 2.809315 4.971631 3.759155 3.177911 6.344256 6.380609 4.983422 2.311795 0.000000 2.241420 2.896033 5.016752 5.748606 3.512065 7.637972 2.751716 1.024318 3.220706 7.774609 4.018097 1.733969 3.903580 3.947006 5.612605 6.163090 5.882399 7.537095 5.681702 8.341514 9.422649 5.849361 6.200168 5.649184 7.151749 4.669884 6.575160 5.270630 6.484118 7.465840 8.345109 5.030679 7.307678 6.653980 7.222612 8.011269 5.312208 4.577974 4.852651 7.366895 7.644164 0.000000 8.519739 10.375260 9.614812 7.807205 8.903047 4.868783 9.390001 9.687160 7.006281 4.748656 9.498894 10.357362 11.814211 10.022637 8.182693 10.992636 5.713354 3.277466 6.075330 2.500286 1.017868 6.599307 6.350994 8.086810 6.257760 9.186673 4.390330 6.578446 4.676281 3.927515 2.044938 6.470361 6.157879 8.586998 6.988009 6.542926 9.853775 9.840560 7.652715 4.908229 3.617023 10.082779 0.000000 7.937666 10.003083 9.728676 6.761596 8.010864 3.433167 8.796409 9.240285 6.570491 5.617680 9.287623 10.161601 11.344233 10.196235 8.424019 11.131554 5.028146 2.579560 6.025730 3.268246 1.017333 5.411889 5.285683 6.887242 4.812749 8.103791 3.940706 6.162562 4.731328 4.522951 2.110856 5.494325 4.945624 7.231642 5.547941 4.961349 8.667171 8.822410 7.168368 3.669055 2.450264 9.764306 1.761959 0.000000 3.775639 2.297261 2.836156 6.381862 5.397700 8.744378 3.396180 3.449753 4.138462 6.829857 2.602910 1.059457 3.451362 1.486786 3.794183 3.825785 6.029086 7.806926 4.947055 8.064072 9.679069 7.000348 6.790057 6.866199 8.433514 6.228207 6.604063 4.944970 6.032399 6.874559 8.418030 6.292021 7.808623 7.902703 8.793191 9.175680 7.106471 5.872492 4.472930 8.616886 8.227285 2.536837 10.227783 10.205248 0.000000 5.706792 4.073285 2.404177 7.865332 7.402791 9.992287 5.316406 5.514189 5.616857 6.367638 3.529747 3.259559 5.055540 0.986407 3.267188 2.988874 7.005173 8.500092 5.299913 8.140137 10.112050 8.527778 8.068740 8.589203 9.916405 8.184633 7.284160 5.786605 6.331250 6.810543 8.812548 7.833105 8.973721 9.634585 10.414429 10.623092 9.137072 7.831228 5.510296 9.882733 9.136203 4.631217 10.489380 10.800837 2.206082 0.000000 4.785508 4.477344 2.809329 4.949838 6.139452 6.685673 4.510056 5.848934 3.871258 3.183182 3.042283 4.791010 5.831656 3.780172 1.471372 4.153055 3.260352 4.608824 1.098466 4.455265 6.372697 5.603896 4.631040 6.046581 6.815334 6.453886 3.313779 2.131823 2.265684 3.114310 4.994091 5.249433 5.236794 6.980535 7.645117 7.282181 7.545075 6.333138 2.551230 6.881138 5.405379 5.602112 6.867629 6.993767 4.391790 4.398272 0.000000 C10H16N5O13P3 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 0 491.05398299999996 AuxInfo=1/0/N:25,26,28,22,24,29,27,30,23,31,21,19,18,20,17,6,10,14,15,16,8,9,12,13,5,4,11,7,3,1,2/E:(19,20)/CRV:3.3,6.3,7.3,8.3,10.3,14.2,17.1,19.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOOO1O1OOO1OO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;;;;;s4s17s22;s4s22;s6s22;s5s24;s17s18;s17s19;s19s27;s10s20s29;s18s20s21;s22;s23;s24;s25;s25;s26;s26;s28;s6;s18;s8;s21;s21;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1622983 0.1034538 0.0726003 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 134082 LenC2= 21182 LenP2D= 61727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 1.23D-03 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2662.62566052377 -2660.04009891570 2.585561608072 -2662.36839696847 -2.328298052774 -2660.87732721809 1.491069750380 -2663.87479108923 -2.997463871137 -2663.88039051141 -0.005599422179 -2663.94622872109 -0.065838209681 -2663.95575043053 -0.009521709439 -2663.95896137075 -0.003210940219 -2663.95937485001 -0.000413479266 -2663.95948048591 -0.000105635899 -2663.95955160478 -0.000071118873 -2663.95958971333 -0.000038108542 -2663.95960265070 -0.000012937377 -2663.95985316245 -0.000250511750 -2663.95985137457 0.000001787885 -2663.95985446654 -0.000003091976 -2663.95985550753 -0.000001040990 -2663.95985572554 -0.000000218003 -2663.95985574422 -0.000000018683 -2663.95985574637 -0.000000002146 -2663.95985574715 -0.000000000782 -2663.95985574710 0.000000000054 -2663.95985574705 0.000000000046 -2663.95985575 24 2.653770325390e+03 -1.476325051196e+04 5.204266342379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2280475021. IVT= 426232 IEndB= 426232 NGot= 2818572288 MDV= 562812516 LenX= 562812516 LenY= 562678119 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= 67161 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= 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= 2818571448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2280063025. 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= 67161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 5.52D+02 1.15D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 3.40D+02 2.81D+00. 141 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 1.37D+00 9.51D-02. 141 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 1.43D-03 2.16D-03. 132 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 4.54D-07 3.99D-05. 26 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 4.34D-11 7.36D-07. 3 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 1.30D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 725 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.720 -8.865 291.174 19.385 16.039 174.774 570.065 -24.015 568.494 60.221 53.747 349.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7629S 2017-08-27T20:39:45.000+02:00 -76.55649 -76.55118 -76.51912 -18.84697 -18.83046 -18.83005 -18.82840 -18.81369 -18.81180 -18.80881 -18.80867 -18.77830 -18.77541 -18.75697 -18.75199 -18.74136 -14.12706 -14.09143 -14.08606 -14.05666 -14.00665 -10.05921 -10.05748 -10.03529 -10.02358 -10.02013 -10.01965 -10.01708 -10.00408 -9.98091 -9.97831 -6.52422 -6.51827 -6.48695 -4.74138 -4.74033 -4.73968 -4.73495 -4.73457 -4.73413 -4.70384 -4.70344 -4.70228 -1.03447 -1.02321 -1.00907 -1.00665 -0.99741 -0.97021 -0.96663 -0.96088 -0.94511 -0.94306 -0.93423 -0.91116 -0.90776 -0.90122 -0.89417 -0.87474 -0.87152 -0.83435 -0.77844 -0.75299 -0.73713 -0.69670 -0.65851 -0.64851 -0.63873 -0.63329 -0.60917 -0.59625 -0.57229 -0.56853 -0.56126 -0.55240 -0.53948 -0.53398 -0.52618 -0.51455 -0.50676 -0.49981 -0.49177 -0.48985 -0.48157 -0.47979 -0.47571 -0.46390 -0.45527 -0.45214 -0.44660 -0.43903 -0.43168 -0.42217 -0.41554 -0.41377 -0.40080 -0.39653 -0.39289 -0.38632 -0.37218 -0.36679 -0.35811 -0.35476 -0.35196 -0.35023 -0.34337 -0.34163 -0.33120 -0.32830 -0.32003 -0.31271 -0.31121 -0.30495 -0.30347 -0.30311 -0.29999 -0.29647 -0.28430 -0.28071 -0.27848 -0.26921 -0.26616 -0.26322 -0.26140 -0.24264 -0.24147 -0.24018 -0.23458 -0.22803 -0.20817 -0.11563 -0.09010 -0.07394 -0.06759 -0.05236 -0.04988 -0.04653 -0.03964 -0.03474 -0.02167 -0.01785 0.00949 0.02503 0.02843 0.03207 0.03453 0.04374 0.04560 0.04925 0.05192 0.05681 0.06490 0.06815 0.07083 0.07464 0.08241 0.08785 0.09343 0.09630 0.10001 0.10192 0.11056 0.12036 0.12791 0.13023 0.13570 0.13748 0.14626 0.15415 0.16747 0.17425 0.18356 0.18511 0.18834 0.19409 0.20025 0.21333 0.22071 0.22534 0.23360 0.23995 0.24349 0.25248 0.26622 0.27106 0.27221 0.27489 0.28018 0.29474 0.29535 0.30070 0.30771 0.31398 0.32273 0.32856 0.33333 0.33823 0.34387 0.34606 0.35041 0.35887 0.36098 0.37401 0.38310 0.38750 0.39018 0.39490 0.40105 0.40461 0.40884 0.40966 0.41874 0.42884 0.43405 0.44292 0.45716 0.46131 0.47065 0.47813 0.48256 0.49121 0.49533 0.51150 0.51696 0.52076 0.53007 0.54304 0.54546 0.55418 0.56833 0.57040 0.58883 0.61109 0.62185 0.62674 0.63549 0.63803 0.64812 0.65677 0.66031 0.66777 0.67661 0.68389 0.69053 0.69618 0.70337 0.70638 0.71902 0.72145 0.72666 0.74878 0.75238 0.75625 0.76644 0.77483 0.77905 0.78662 0.79298 0.79789 0.80382 0.81199 0.81268 0.81996 0.83427 0.84220 0.84609 0.85099 0.86047 0.87382 0.87944 0.89038 0.89799 0.90964 0.91221 0.93220 0.93426 0.94186 0.94487 0.95974 0.96363 0.98013 0.98421 0.98976 1.00108 1.01005 1.01644 1.01984 1.04032 1.04771 1.05737 1.06458 1.07244 1.07982 1.08847 1.10103 1.12703 1.12994 1.14349 1.14993 1.20191 1.22574 1.24714 1.26615 1.28629 1.29459 1.31443 1.34972 1.38115 1.39950 1.40646 1.42248 1.46208 1.49831 1.51125 1.51878 1.55400 1.59605 1.63003 1.66416 1.72110 1.73732 1.76238 1.82804 4.53650 4.57891 4.60095 4.60281 4.62825 4.66397 4.68472 4.70748 4.71270 6.05642 6.11983 6.20340 22.30180 22.36937 22.39151 22.44558 22.45727 22.50317 22.53470 22.56977 22.59924 22.66129 31.41181 31.44879 31.46688 31.50286 31.51559 41.35690 41.38121 41.39153 41.40635 41.42923 41.43625 41.45622 41.49145 41.49969 41.51401 41.53923 41.54919 41.56975 166.37924 166.45371 166.55134 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 P P P O O O O O O O O O O O O O N N N N N 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 1.408724 1.492928 1.442144 -0.262649 -0.497325 -0.484021 -0.779664 -0.655023 -0.602267 -0.200232 -0.802349 -0.797450 -0.526614 -0.807979 -0.695624 -0.568135 -0.154004 -0.459411 -0.355214 -0.042388 -0.616655 -0.150707 -0.085790 -0.087755 -0.401038 -0.301829 0.364068 -0.033548 0.026777 0.032828 0.152276 0.333284 0.246232 0.235916 0.239261 0.233125 0.245778 0.277598 0.361767 0.383425 0.388675 0.460025 0.359493 0.322614 0.484832 0.422612 0.453289 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P P P O O O O O O O O O O O O O N N N N N C C C C C C C C C C 1.408724 1.492928 1.442144 -0.262649 -0.497325 -0.100596 -0.779664 -0.194998 -0.602267 -0.200232 -0.802349 -0.312618 -0.526614 -0.385367 -0.695624 -0.568135 -0.154004 -0.070736 0.098075 -0.042388 0.065452 0.182578 0.160442 0.148161 0.071348 0.221547 0.364068 0.328218 0.026777 0.032828 0.152276 0.00000 5.67752897e+00 -4.11968380e+00 2.01844890e-01 3.12719516e+02 -8.86498192e+00 2.91174208e+02 1.93846346e+01 1.60387201e+01 1.74774018e+02 -2.5487 0.0013 0.0017 0.0017 3.4834 4.9342 19.9197 30.8409 44.2198 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 19.9165 30.7589 44.2139 51.0363 53.8028 56.3321 66.8101 72.7621 81.3584 97.2009 106.2097 117.9477 141.6861 142.5987 152.7547 162.7298 177.5519 182.9384 197.2096 207.1813 213.0772 217.1398 231.3739 247.6854 257.3071 267.2838 273.7952 280.1492 293.7363 304.4164 319.7709 320.9002 325.6775 335.7528 338.0800 349.1559 360.2856 367.9879 377.7650 384.6776 388.1485 394.2862 410.7629 427.3002 439.6282 443.7522 476.5014 508.0021 541.1359 545.4556 553.6716 569.3920 588.4021 619.9287 623.1796 642.8830 649.7917 654.3671 685.1451 696.5251 698.2482 737.6797 751.6201 757.1477 764.4720 774.2695 790.9448 803.7504 822.9055 855.3671 862.9195 887.5726 902.6343 910.2933 936.6526 944.9710 950.4822 971.6305 999.6599 1014.9148 1020.0128 1042.3329 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