Gaussian 09 GINC-KIMIK2031 CBGUSER 000149101 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1408999999998 0 1 AuxInfo=1/0/N:18,20,16,21,15,14,19,12,11,13,17,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,7.3,11.3,13.2,20.1/rA:39OOOOO1ONN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s5s7s8;s16;s8s9s18;s10;s6s20;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s18;s9;s10;s20;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29849.inp" -scrdir="/scratch/" chk=000149101.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149101 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 20 20 20 21 21 13 14 11 28 12 29 15 31 17 21 39 13 16 17 17 19 10 19 33 20 34 12 13 22 14 23 24 15 25 26 27 18 30 19 32 21 35 36 37 38 1.4369 1.4445 1.4128 0.9725 1.4273 0.9725 1.4168 0.9723 1.2324 1.422 0.9724 1.4352 1.3865 1.418 1.3844 1.3072 1.3712 1.3756 1.0147 1.4571 1.0195 1.5139 1.5189 1.0967 1.5226 1.0932 1.0967 1.5229 1.0961 1.0951 1.0928 1.3316 1.079 1.4862 1.0818 1.5191 1.0979 1.0984 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 12 15 21 13 13 16 17 10 10 19 9 9 20 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 7 7 11 1 1 1 12 12 15 4 4 4 14 14 26 7 7 18 5 5 7 16 16 19 8 8 9 10 10 10 21 21 35 6 6 6 20 20 37 1 2 3 4 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 28 29 31 39 16 17 17 19 19 33 33 20 34 34 12 13 22 13 22 22 11 14 23 14 23 23 7 11 24 11 24 24 12 15 25 15 25 25 14 26 27 26 27 27 18 30 30 7 8 8 19 32 32 9 18 18 21 35 36 35 36 36 20 37 38 37 38 38 109.1376 107.4776 107.2641 107.1506 107.0537 118.6949 122.0323 119.2728 121.0864 115.8805 120.4993 123.6098 107.4974 108.6709 109.6753 112.3219 112.6325 108.3648 101.9719 110.1568 111.3257 110.2953 107.9491 107.583 102.1001 113.736 114.998 108.9641 106.5506 108.134 112.4647 109.3437 111.2374 105.9173 108.1518 108.204 113.2868 111.173 109.8708 108.668 109.541 107.7629 110.6445 112.2884 107.8699 122.7597 118.897 118.3428 120.9228 120.2013 118.8759 116.3646 123.1936 120.4416 120.1622 121.6407 118.1972 110.0047 110.9077 111.3428 109.061 108.8885 106.5407 109.4564 108.0928 108.3663 111.0888 111.0013 108.7485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 28 28 28 29 29 29 31 31 31 39 39 39 16 16 16 17 17 17 13 13 17 17 13 13 16 16 19 19 17 17 19 19 33 33 10 10 33 33 9 9 9 34 34 34 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 25 25 25 7 7 30 30 16 16 32 32 10 10 10 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 21 21 21 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 19 19 10 10 10 10 19 19 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 7 11 24 12 15 25 12 13 22 11 14 23 14 26 27 20 37 38 1 11 24 1 11 24 18 30 18 30 5 8 5 8 5 7 9 18 20 34 20 34 8 18 8 18 21 35 36 21 35 36 3 14 23 3 14 23 3 14 23 1 7 24 1 7 24 1 7 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 19 32 19 32 8 9 8 9 6 37 38 6 37 38 6 37 38 -132.9462 -11.3704 108.2972 -12.7751 108.9687 -132.0604 -59.7955 -174.2596 62.1285 61.8208 172.5976 -62.7478 -179.3644 -58.3798 58.7244 179.9459 -58.9316 58.7625 32.2532 -85.6535 150.2501 -147.8022 94.2911 -29.8052 179.9584 -0.3105 0.0122 179.7433 -0.0367 179.9802 179.9076 -0.0754 -179.9141 0.0691 179.9925 -0.0018 -122.1605 119.2089 56.7072 -61.9234 -4.4205 175.574 176.751 -3.2545 -176.9408 62.3207 -56.1346 -58.9586 -179.6971 61.8476 -43.4175 -157.9568 77.544 77.3997 -37.1396 -161.6388 -164.316 81.1446 -43.3545 151.3194 -89.357 33.6842 30.7186 150.0421 -86.9166 -86.7283 32.5952 155.6365 -84.7283 156.8845 32.5836 31.5246 -86.8626 148.8365 155.1788 36.7916 -87.5093 -177.5569 62.14 -58.4455 -60.4718 179.225 58.6395 64.5343 -55.7689 -176.3544 0.0528 179.8976 -179.6797 0.1651 -0.06 179.9455 -179.9094 0.0962 178.4673 59.1766 -61.9575 -59.6893 -178.9799 59.8859 56.1963 -63.0944 175.7714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10812 LenP2D= 34247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.72D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 214 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00262 0.00377 0.00450 0.00528 0.00656 0.00826 0.00964 0.01231 0.01349 0.01473 0.01556 0.01728 0.01862 0.02036 0.02190 0.02444 0.02517 0.02847 0.03172 0.03523 0.03709 0.04161 0.04234 0.04562 0.05398 0.05514 0.05604 0.05748 0.05876 0.05962 0.06025 0.06097 0.06274 0.06487 0.06740 0.07345 0.07489 0.08030 0.09423 0.10118 0.10766 0.11313 0.11529 0.12486 0.13227 0.13444 0.13737 0.14914 0.15402 0.15730 0.16002 0.16246 0.16714 0.17417 0.17579 0.18790 0.19192 0.20570 0.21361 0.21817 0.22304 0.22931 0.23553 0.23930 0.24278 0.24691 0.26018 0.27806 0.29041 0.29699 0.30738 0.31132 0.31994 0.32802 0.33731 0.33999 0.34017 0.34052 0.34092 0.34192 0.34333 0.34532 0.34588 0.34956 0.35169 0.35779 0.36241 0.37255 0.38249 0.38930 0.40415 0.41888 0.42345 0.44601 0.45135 0.45267 0.45669 0.47262 0.48816 0.49081 0.52002 0.52873 0.53209 0.54643 0.55991 0.59080 0.61833 0.63285 0.74874 1.11769 RFO step: Lambda=-1.36903966D-07. 1 2 0.00065889 0.00000026 0.00000063 0.00000061 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 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 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 2.75544 2.84531 2.73233 1.91932 2.75832 1.89139 2.77219 1.87250 2.41713 2.78225 1.86983 2.82856 2.61061 2.73823 2.59246 2.57056 2.69865 2.59993 1.92886 2.81883 1.95544 2.93371 2.95248 2.09653 2.90156 2.09032 2.09432 2.91076 2.08927 2.09651 2.08448 2.61126 2.06203 2.72821 2.06300 2.91120 2.08690 2.08667 2.09631 2.09694 1.90704 1.83888 1.83627 1.90986 1.91300 2.12823 2.03924 2.11308 2.10396 2.13670 2.00813 2.09653 1.98455 1.85897 1.94681 1.88610 1.97700 1.95844 1.78428 1.94020 1.91053 1.90048 1.89766 1.93455 1.81944 1.95963 1.94771 1.88654 1.85761 1.93197 1.99448 1.88253 1.91092 1.85725 1.88058 1.86638 2.00572 1.90766 1.93920 1.94270 1.95165 1.82839 1.90450 1.94016 1.89534 2.10978 2.01408 2.15930 2.06522 2.15996 2.05800 2.03867 2.10594 2.13854 2.03334 2.14255 2.10697 2.00745 1.89925 1.86104 1.90660 1.91233 1.87231 1.83582 1.95135 1.93984 1.92374 1.92279 1.89034 -2.44953 -0.29963 1.77548 -0.07106 2.08867 -2.10849 2.78632 0.82260 -1.35159 0.56681 2.53895 -1.59716 -1.09617 1.03901 3.08859 -3.06284 -0.97497 1.13975 -0.02948 -2.09389 2.06011 -3.09386 1.12492 -1.00427 -3.07172 0.06186 -0.01057 3.12301 -0.08755 3.05736 3.13054 -0.00773 -3.11297 0.02511 -3.14000 -0.02528 -1.85935 0.29198 1.58916 -2.54270 0.13613 -2.97918 2.95578 -0.15953 1.14989 -0.99519 -3.00961 -0.95268 -3.09776 1.17100 -0.64006 -2.66312 1.50898 1.44969 -0.57336 -2.68445 -2.79641 1.46372 -0.64737 2.56750 -1.63489 0.47866 0.54260 2.62339 -1.54624 -1.51575 0.56504 2.67860 -1.61334 2.59009 0.39633 0.41169 -1.66807 2.42135 2.53070 0.45094 -1.74282 3.05348 0.89131 -1.19860 -1.16298 2.95803 0.86812 1.01433 -1.14784 3.04544 0.01114 -3.13867 -3.12175 0.01163 0.00655 3.12017 -3.12666 -0.01304 -3.11508 1.06197 -1.02314 -0.97394 -3.08008 1.11800 1.07246 -1.03367 -3.11878 -0.00005 -0.00003 0.00001 0.00003 -0.00009 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00007 0.00000 -0.00011 0.00003 0.00001 0.00007 -0.00003 0.00001 0.00003 0.00004 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00004 0.00004 0.00001 0.00003 0.00001 0.00004 -0.00006 0.00002 0.00000 0.00006 -0.00003 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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-0.00001 0.00002 0.00005 -0.00008 -0.00005 -0.00009 0.00001 -0.00001 0.00009 0.00010 -0.00008 0.00000 -0.00018 0.00019 0.00019 0.00024 0.00009 0.00009 0.00014 0.00010 0.00010 0.00015 -0.00019 -0.00018 -0.00006 0.00006 -0.00024 0.00006 -0.00002 -0.00004 0.00009 -0.00001 0.00001 0.00020 0.00001 -0.00029 0.00002 0.00004 0.00009 -0.00009 0.00003 0.00002 0.00009 0.00017 0.00003 0.00003 0.00012 0.00006 0.00001 0.00004 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00005 0.00000 0.00003 0.00006 -0.00003 0.00014 -0.00002 0.00011 0.00016 0.00006 0.00006 -0.00014 0.00005 -0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00005 -0.00010 -0.00001 0.00014 0.00004 0.00002 -0.00010 0.00003 0.00023 0.00009 -0.00008 -0.00013 -0.00013 0.00016 0.00000 0.00015 -0.00018 -0.00013 0.00002 0.00002 0.00003 0.00020 0.00004 -0.00010 -0.00016 0.00002 0.00024 -0.00010 -0.00012 -0.00006 0.00002 -0.00002 -0.00003 0.00004 0.00003 -0.00008 0.00005 -0.00002 0.00003 -0.00001 -0.00006 -0.00002 0.00007 0.00003 -0.00001 -0.00008 0.00001 0.00010 -0.00005 0.00000 0.00000 0.00012 -0.00012 0.00001 -0.00001 0.00025 0.00012 0.00022 -0.00003 0.00004 -0.00002 -0.00049 -0.00048 -0.00045 -0.00067 -0.00063 -0.00059 -0.00063 -0.00059 -0.00051 0.00041 0.00027 0.00034 -0.00016 -0.00016 0.00003 0.00037 0.00037 0.00057 0.00029 0.00025 -0.00028 -0.00031 -0.00015 -0.00020 0.00038 0.00033 -0.00009 -0.00004 -0.00006 -0.00030 -0.00075 -0.00072 -0.00070 -0.00067 -0.00044 -0.00020 -0.00050 -0.00026 0.00046 0.00043 0.00054 0.00048 0.00045 0.00056 0.00046 0.00022 0.00050 0.00042 0.00019 0.00047 0.00033 0.00010 0.00038 -0.00027 -0.00018 -0.00046 -0.00018 -0.00009 -0.00037 -0.00017 -0.00008 -0.00036 -0.00021 -0.00028 -0.00002 -0.00011 -0.00018 0.00008 -0.00038 -0.00046 -0.00019 -0.00052 -0.00076 -0.00067 -0.00045 -0.00069 -0.00060 -0.00069 -0.00093 -0.00084 -0.00006 0.00009 -0.00002 0.00013 0.00035 0.00010 0.00020 -0.00005 -0.00001 0.00005 0.00013 0.00000 0.00006 0.00014 0.00000 0.00006 0.00014 2.75525 2.84512 2.73227 1.91938 2.75808 1.89145 2.77217 1.87246 2.41722 2.78224 1.86984 2.82875 2.61062 2.73794 2.59248 2.57060 2.69873 2.59985 1.92889 2.81884 1.95553 2.93388 2.95251 2.09657 2.90168 2.09038 2.09433 2.91080 2.08929 2.09654 2.08447 2.61126 2.06202 2.72823 2.06301 2.91125 2.08690 2.08670 2.09636 2.09691 1.90718 1.83887 1.83638 1.91002 1.91306 2.12829 2.03910 2.11313 2.10392 2.13672 2.00810 2.09652 1.98454 1.85893 1.94686 1.88601 1.97698 1.95858 1.78432 1.94022 1.91042 1.90051 1.89789 1.93464 1.81937 1.95949 1.94758 1.88670 1.85761 1.93212 1.99430 1.88240 1.91094 1.85727 1.88061 1.86658 2.00575 1.90755 1.93904 1.94272 1.95189 1.82830 1.90438 1.94010 1.89536 2.10976 2.01405 2.15934 2.06525 2.15988 2.05805 2.03865 2.10597 2.13853 2.03328 2.14253 2.10705 2.00748 1.89923 1.86096 1.90661 1.91243 1.87226 1.83583 1.95135 1.93996 1.92362 1.92279 1.89033 -2.44929 -0.29951 1.77570 -0.07109 2.08871 -2.10851 2.78582 0.82212 -1.35204 0.56614 2.53831 -1.59775 -1.09679 1.03841 3.08808 -3.06243 -0.97470 1.14009 -0.02965 -2.09405 2.06014 -3.09349 1.12529 -1.00370 -3.07143 0.06212 -0.01084 3.12270 -0.08771 3.05716 3.13091 -0.00740 -3.11305 0.02507 -3.14006 -0.02558 -1.86010 0.29125 1.58846 -2.54337 0.13570 -2.97937 2.95528 -0.15979 1.15035 -0.99475 -3.00907 -0.95221 -3.09730 1.17156 -0.63960 -2.66290 1.50949 1.45012 -0.57318 -2.68398 -2.79608 1.46382 -0.64698 2.56723 -1.63508 0.47820 0.54242 2.62330 -1.54661 -1.51592 0.56496 2.67824 -1.61354 2.58981 0.39631 0.41158 -1.66825 2.42144 2.53032 0.45048 -1.74301 3.05296 0.89056 -1.19926 -1.16344 2.95734 0.86752 1.01364 -1.14877 3.04460 0.01108 -3.13857 -3.12177 0.01176 0.00691 3.12027 -3.12646 -0.01309 -3.11510 1.06201 -1.02301 -0.97394 -3.08002 1.11815 1.07246 -1.03361 -3.11863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000020 0.003892 0.000659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.637597e-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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 20 20 20 21 21 13 14 11 28 12 29 15 31 17 21 39 13 16 17 17 19 10 19 33 20 34 12 13 22 14 23 24 15 25 26 27 18 30 19 32 21 35 36 37 38 1.4581 1.5057 1.4459 1.0157 1.4596 1.0009 1.467 0.9909 1.2791 1.4723 0.9895 1.4968 1.3815 1.449 1.3719 1.3603 1.4281 1.3758 1.0207 1.4917 1.0348 1.5525 1.5624 1.1094 1.5354 1.1061 1.1083 1.5403 1.1056 1.1094 1.1031 1.3818 1.0912 1.4437 1.0917 1.5405 1.1043 1.1042 1.1093 1.1097 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 13 11 12 15 21 13 13 16 17 10 10 19 9 9 20 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 7 7 11 1 1 1 12 12 15 4 4 4 14 14 26 7 7 18 5 5 7 16 16 19 8 8 9 10 10 10 21 21 35 6 6 6 20 20 37 1 2 3 4 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 28 29 31 39 16 17 17 19 19 33 33 20 34 34 12 13 22 13 22 22 11 14 23 14 23 23 7 11 24 11 24 24 12 15 25 15 25 25 14 26 27 26 27 27 18 30 30 7 8 8 19 32 32 9 18 18 21 35 36 35 36 36 20 37 38 37 38 38 109.2655 105.3603 105.2106 109.4268 109.607 121.9385 116.8396 121.0708 120.548 122.424 115.0571 120.1221 113.7063 106.5114 111.5438 108.0657 113.2735 112.2101 102.2317 111.1653 109.4651 108.8894 108.7282 110.8418 104.2465 112.2783 111.5955 108.0908 106.4333 110.6935 114.2753 107.861 109.4876 106.4128 107.7491 106.9358 114.9191 109.3006 111.108 111.3083 111.8213 104.7592 109.1199 111.1628 108.5952 120.8813 115.3984 123.7187 118.3287 123.7564 117.9146 116.8075 120.6613 122.5294 116.502 122.7593 120.7206 115.0183 108.8189 106.63 109.24 109.5686 107.2754 105.185 111.8041 111.1448 110.2221 110.1675 108.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 13 13 13 28 28 28 29 29 29 31 31 31 39 39 39 16 16 16 17 17 17 13 13 17 17 13 13 16 16 19 19 17 17 19 19 33 33 10 10 33 33 9 9 9 34 34 34 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 25 25 25 7 7 30 30 16 16 32 32 10 10 10 35 35 35 36 36 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 21 21 21 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 19 19 10 10 10 10 19 19 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 7 11 24 12 15 25 12 13 22 11 14 23 14 26 27 20 37 38 1 11 24 1 11 24 18 30 18 30 5 8 5 8 5 7 9 18 20 34 20 34 8 18 8 18 21 35 36 21 35 36 3 14 23 3 14 23 3 14 23 1 7 24 1 7 24 1 7 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 19 32 19 32 8 9 8 9 6 37 38 6 37 38 6 37 -140.348 -17.1678 101.7275 -4.0716 119.6717 -120.8077 159.6442 47.1313 -77.4404 32.4761 145.471 -91.5107 -62.8058 59.5309 176.963 -175.488 -55.8615 65.3028 -1.6893 -119.971 118.0356 -177.2653 64.453 -57.5404 -175.9964 3.5446 -0.6055 178.9355 -5.0165 175.1738 179.3666 -0.4431 -178.3598 1.4388 -179.909 -1.4485 -106.5328 16.729 91.0522 -145.686 7.7998 -170.6942 169.3535 -9.1405 65.8839 -57.0199 -172.4382 -54.5846 -177.4885 67.0933 -36.6728 -152.5854 86.4584 83.0613 -32.8513 -153.8075 -160.2224 83.8649 -37.0913 147.107 -93.6725 27.4254 31.0886 150.3091 -88.5931 -86.8459 32.3746 153.4724 -92.4375 148.401 22.7078 23.5879 -95.5736 138.7332 144.9984 25.837 -99.8563 174.9517 51.0685 -68.6745 -66.6341 169.4827 49.7397 58.1169 -65.7663 174.4907 0.6383 -179.8324 -178.8632 0.6661 0.3754 178.7728 -179.1443 -0.747 -178.4812 60.8461 -58.6216 -55.8027 -176.4754 64.0568 61.4476 -59.2251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1408999999998 AuxInfo=1/0/N:18,20,16,21,15,14,19,12,11,13,17,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,7.3,11.3,13.2,20.1/rA:39OOOOO1ONN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s5s7s8;s16;s8s9s18;s10;s6s20;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s18;s9;s10;s20;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585968 0.000000 2.998265 2.727347 0.000000 3.640626 5.072136 4.003271 0.000000 4.099916 3.329491 5.041387 7.142100 0.000000 10.326098 9.571381 11.933850 12.279459 7.524666 0.000000 2.337674 3.199666 4.334649 5.213700 2.307664 8.035595 0.000000 4.690023 4.784378 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0.01934 0.20798 1.17438 0.81429 0.79080 0.18434 0.86452 0.88014 0.80066 0.24059 0.07425 0.17376 1.17421 0.81416 0.73784 0.52822 0.90754 0.92392 0.84866 0.02791 0.17382 0.27996 1.17442 0.81417 0.78110 0.28499 0.87168 0.91416 0.76925 0.01391 0.02754 0.18293 1.17428 0.81418 0.73845 0.59450 0.88137 0.92103 0.85937 0.10713 0.16528 0.12605 1.17433 0.81423 0.74684 0.59698 0.86261 0.95306 0.80503 0.10526 0.19023 0.08874 0.52242 0.23676 0.52089 0.20368 0.50888 0.18394 0.51554 0.20410 0.52176 0.24960 0.52709 0.27934 0.49912 0.15617 0.49481 0.16434 0.51909 0.21689 0.49734 0.14754 0.51706 0.25424 0.49863 0.22098 0.51262 0.22912 0.51476 0.22757 0.52019 0.29007 0.52438 0.30258 0.51999 0.25078 0.49866 0.14903 1.1882 -7.1131 -3.8965 8.1970 -99.9175 -115.4687 -122.8837 0.9199 22.4588 -8.6254 12.8391 -2.7121 -10.1270 0.9199 22.4588 -8.6254 279.2193 -56.3625 1.2662 -34.1758 46.2979 24.1260 -42.7332 11.6025 -33.3372 -15.6964 -8750.7727 -1210.4206 -608.2597 580.3384 419.8853 28.8484 -1.9840 122.7420 -12.2486 -1507.9114 -1824.8279 -278.0859 -213.5107 96.4451 -4.5559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1408999999998 AuxInfo=1/0/N:18,20,16,21,15,14,19,12,11,13,17,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,7.3,11.3,13.2,20.1/rA:39OOOOO1ONN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s5s7s8;s16;s8s9s18;s10;s6s20;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s18;s9;s10;s20;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650045 0.000000 3.173239 2.620913 0.000000 3.773819 5.411218 4.095557 0.000000 4.174771 2.621530 4.793698 7.052990 0.000000 9.041001 8.128510 10.467294 11.007373 6.232465 0.000000 2.392068 3.378673 4.516542 5.623226 2.344078 6.823576 0.000000 4.805434 4.698218 6.570685 7.853813 2.338418 4.851467 2.417209 0.000000 6.280045 6.924690 8.601107 9.167000 4.664987 4.367713 4.119247 2.326694 0.000000 7.316685 7.388398 9.320463 10.280708 4.911463 3.771518 5.009879 2.753482 1.428062 0.000000 2.419944 1.445887 2.451098 4.236383 2.942835 8.070041 2.569898 4.442735 6.439022 7.161968 0.000000 2.435384 2.427524 1.459642 3.114086 4.421327 9.534144 3.747509 5.888212 7.769828 8.598336 1.552453 0.000000 1.458118 2.513328 3.046317 4.699520 2.741911 8.063778 1.496808 3.759849 5.610948 6.444575 1.562386 2.424650 0.000000 1.505671 3.659850 2.434612 2.483303 5.019151 9.878649 3.607452 5.988463 7.557641 8.575702 2.437401 1.535442 2.417004 0.000000 2.460409 4.705197 3.767046 1.466980 5.926522 9.923335 4.261950 6.522729 7.776767 8.917199 3.348230 2.592896 3.475554 1.540309 0.000000 2.689168 4.672981 5.477709 5.737096 3.605447 6.912738 1.381475 2.804397 3.675345 4.859338 3.647972 4.570665 2.517276 4.002705 4.285789 0.000000 3.735306 3.391223 5.209821 6.815872 1.279092 5.845073 1.449010 1.371869 3.599719 4.121888 3.148764 4.596339 2.509691 4.822975 5.537480 2.464613 0.000000 4.068323 5.703627 6.799951 6.946500 4.116110 6.084250 2.403637 2.461702 2.450832 3.772941 4.821535 5.880636 3.786061 5.365808 5.511077 1.381818 2.839103 0.000000 4.933622 5.663991 7.235610 7.908885 3.562147 4.954370 2.743943 1.360282 1.375825 2.457477 5.105505 6.411380 4.237163 6.207016 6.511406 2.406890 2.372624 1.443707 0.000000 8.193913 7.901703 10.033200 10.809389 5.556451 2.393569 5.864917 3.597875 2.444848 1.491659 7.734902 9.213125 7.274703 9.317419 9.528284 5.771764 4.903483 4.708913 3.429963 0.000000 7.762583 7.021835 9.296887 10.038921 4.938655 1.472305 5.473859 3.396362 3.090421 2.557727 6.926120 8.418377 6.761891 8.702286 8.867169 5.593087 4.459623 4.781059 3.558475 1.540542 0.000000 2.895898 2.129359 3.398547 4.186781 3.156810 7.375771 2.652287 4.270986 6.093231 6.854241 1.109437 2.210136 2.197073 2.896400 3.301530 3.530658 3.164805 4.555903 4.825768 7.258983 6.334640 0.000000 3.344386 2.936101 2.122033 2.730123 5.125732 9.784449 4.556923 6.577019 8.410842 9.237573 2.221645 1.106149 3.389250 2.198037 2.671912 5.311661 5.336622 6.565213 7.087587 9.712645 8.787610 2.461055 0.000000 2.120482 2.580565 2.982142 5.465020 2.690597 8.546925 2.118082 4.009998 5.975287 6.664109 2.196498 2.903076 1.108269 3.033217 4.332428 3.200288 2.743208 4.358790 4.644340 7.606013 7.191544 3.072405 3.962083 0.000000 2.111685 4.320078 2.439905 2.747925 5.771732 10.905543 4.416464 6.820179 8.384814 9.403366 3.305295 2.168433 3.136108 1.105593 2.195780 4.775580 5.634009 6.147880 7.034051 10.235382 9.689654 3.928682 2.800151 3.447599 0.000000 2.616934 5.541475 4.575108 2.143078 6.425787 10.202684 4.466806 6.707008 7.694693 8.933286 4.138700 3.523325 3.882382 2.173207 1.109425 4.167561 5.852890 5.313659 6.489039 9.626456 9.115506 4.099882 3.752448 4.707166 2.563895 0.000000 2.791023 4.509546 4.187760 2.047742 5.559196 9.023025 3.970657 6.015487 7.209053 8.326920 3.133967 2.798295 3.459754 2.194554 1.103059 3.984294 5.125831 5.085196 5.994367 8.800926 8.049042 2.729716 2.721891 4.470598 3.113556 1.796671 0.000000 3.927322 1.015660 3.471927 6.184864 1.682494 7.402088 3.025972 3.905500 6.197883 6.539017 1.974879 3.266788 2.558506 4.284025 5.314188 4.390919 2.656896 5.252793 5.000247 7.070092 6.247706 2.476264 3.860256 2.501726 4.979033 6.041299 5.040077 0.000000 3.680072 1.977843 1.000881 4.911155 4.282044 10.067760 4.504255 6.290740 8.452945 9.033230 2.376265 1.974568 3.138128 3.204479 4.517165 5.643011 4.920776 6.884382 7.119564 9.698041 8.917153 3.357631 2.555528 2.920116 3.370597 5.360031 4.758697 2.811002 0.000000 2.208575 5.017809 5.301698 5.043311 4.439045 7.871612 2.095769 3.892333 4.618707 5.874106 3.799237 4.360104 2.657496 3.458313 3.579714 1.091178 3.421175 2.184973 3.432948 6.782042 6.600450 3.742050 5.080770 3.404641 4.136789 3.258767 3.455121 4.936473 5.657351 0.000000 4.023583 5.880499 4.152336 0.990882 7.585796 11.852230 6.127352 8.452734 9.786037 10.914817 4.766438 3.470475 5.085489 2.694225 2.025048 6.233134 7.372346 7.490291 8.505136 11.534407 10.828271 4.903549 3.221199 5.711424 2.542083 2.416058 2.884092 6.681028 5.069691 5.457495 0.000000 4.686515 6.707557 7.618258 7.311536 5.207786 6.500562 3.394715 3.452034 2.746179 4.164316 5.723975 6.648228 4.669003 5.947605 5.893183 2.154017 3.930696 1.091691 2.229596 5.059441 5.307598 5.409800 7.292825 5.270775 6.678810 5.512822 5.490404 6.310823 7.793557 2.544487 7.830492 0.000000 6.692298 7.743211 9.245478 9.505329 5.577062 4.922102 4.729183 3.255643 1.020710 2.077472 7.132578 8.371796 6.212726 7.996343 8.100974 4.015003 4.439931 2.655154 2.084284 2.969630 3.814576 6.770356 9.013689 6.614106 8.788845 7.886913 7.560982 7.069780 9.180735 4.807736 10.100221 2.526932 0.000000 6.993023 6.748913 8.747255 10.099583 4.179400 4.099761 4.642596 2.281227 1.987479 1.034775 6.681229 8.149272 5.982758 8.244495 8.749069 4.755236 3.565054 3.894077 2.485355 2.104618 2.772039 6.489543 8.832460 6.070907 9.037283 8.847479 8.211937 5.841390 8.384710 5.817373 10.703062 4.503421 2.827765 0.000000 8.638617 8.658588 10.688692 11.093403 6.409130 2.585595 6.406298 4.319097 2.679673 2.123058 8.348730 9.771495 7.859695 9.757205 9.815872 6.097633 5.627113 4.909625 3.837957 1.104338 2.171190 7.792039 10.232846 8.285406 10.690401 9.829448 9.055636 7.886450 10.428773 7.025378 11.835955 5.033367 2.844819 2.998785 0.000000 9.074583 8.536880 10.759314 11.782889 6.115260 2.638189 6.706007 4.337077 3.353364 2.094545 8.515918 10.027353 8.073419 10.210259 10.505924 6.715732 5.618172 5.683614 4.342727 1.104218 2.175334 8.097200 10.544053 8.301626 11.106673 10.634753 9.794608 7.647183 10.351482 7.751567 12.498390 6.057813 3.842483 2.457419 1.778515 0.000000 7.565965 6.391896 8.789257 9.955438 4.262479 2.147456 5.247206 3.129540 3.507643 2.840225 6.503307 8.038246 6.416657 8.475878 8.807500 5.630721 4.039177 5.013733 3.706945 2.187531 1.109318 6.018296 8.434929 6.726914 9.433729 9.151523 8.038403 5.553742 8.312656 6.680031 10.718029 5.718763 4.392403 2.632517 3.093824 2.513847 0.000000 6.953379 6.488478 8.630479 9.057608 4.605155 2.139552 4.771542 3.021327 2.803670 2.822853 6.209132 7.643482 6.063535 7.845158 7.895466 4.788152 3.969835 4.028506 3.013255 2.187083 1.109653 5.529548 7.974575 6.627158 8.860146 8.123402 7.046092 5.814409 8.340376 5.735074 9.864173 4.540242 3.495962 3.100435 2.540141 3.097102 1.798693 0.000000 9.071690 7.877401 10.264850 10.782149 6.227237 0.989472 6.943494 5.163302 5.033135 4.546066 7.882021 9.317236 8.067292 9.777289 9.792796 7.148230 5.974220 6.473288 5.409908 3.273671 2.030874 7.133090 9.470035 8.588222 10.828306 10.163792 8.850850 7.211637 9.837238 8.077598 11.658189 6.960472 5.652167 4.748895 3.524939 3.530550 2.400924 2.448293 0.000000 0.5943870 0.1295792 0.1230802 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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11035 LenP2D= 34862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.73D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 231 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1098.40614962908 -1097.75300963578 0.653139993301 -1098.42281412816 -0.669804492382 -1098.78810633065 -0.365292202483 -1098.82524234114 -0.037136010495 -1098.84732545519 -0.022083114052 -1098.84898803446 -0.001662579264 -1098.84927513483 -0.000287100376 -1098.84932501295 -0.000049878111 -1098.84933059852 -0.000005585578 -1098.84930038555 0.000030212977 -1098.84930012372 0.000000261829 -1098.84930082847 -0.000000704753 -1098.84930095250 -0.000000124026 -1098.84930100043 -0.000000047931 -1098.84930100293 -0.000000002508 -1098.84930100307 -0.000000000139 -1098.84930100309 -0.000000000020 -1098.84930100305 0.000000000048 -1098.84930100 19 1.095853468036e+03 -6.115064643373e+03 2.150478670332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67482971e-01 -2.79851981e+00 -1.53300274e+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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003489308 -0.009831869 0.017476952 0.009365171 0.027155930 0.008534833 -0.014782954 0.003641815 0.021330046 -0.028287384 0.007849301 -0.014445738 -0.017859825 0.042766285 0.006883322 0.006889474 -0.016633775 -0.026755913 0.012553107 -0.032447577 0.000256474 0.004100551 0.011080569 0.002088437 -0.031069340 0.001360252 0.008706215 0.028689197 0.003263132 -0.002166363 -0.001755973 -0.011012926 -0.009295707 -0.013170600 -0.011451421 -0.004354901 0.004436795 0.022181815 0.008677631 -0.017584435 -0.009173999 -0.006932860 0.009094358 -0.003441516 0.006272721 -0.029347462 0.006112468 -0.003185606 0.016462303 -0.003216649 0.001277564 0.058492624 0.001711135 0.002440593 -0.023473384 -0.040134145 -0.005821999 0.015585560 0.011382326 -0.013963422 -0.006633153 0.007802938 0.010685756 0.004232849 -0.011672620 -0.001567854 -0.000458194 -0.011175438 -0.009575807 0.004283272 0.008067086 -0.001848356 -0.004603055 0.001155300 0.000666852 0.003896391 -0.003147468 0.012228520 0.015822068 0.004149312 -0.000964860 -0.002211038 0.006545146 -0.018490394 0.002691339 0.017652891 -0.002853925 -0.010830551 0.001008456 0.001998146 -0.005871323 -0.012656398 -0.010074417 -0.001534916 -0.007730184 -0.001093464 -0.003783002 -0.011309901 -0.003246080 0.006623641 0.006503295 0.013452526 -0.004581777 0.003029537 -0.000412690 0.007058489 -0.011687420 -0.003085763 0.000435704 -0.002112372 0.015414619 -0.009857305 0.006568437 0.006757568 0.013493471 0.007848250 -0.005012657 0.058492624 0.013808680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.93175833899 -1098.93179989702 -0.000041558029 -1098.93179670978 0.000003187235 -1098.93180187793 -0.000005168146 -1098.93190160596 -0.000099728027 -1098.93190192058 -0.000000314627 -1098.93190194045 -0.000000019869 -1098.93190234353 -0.000000403073 -1098.93190235615 -0.000000012619 -1098.93190235673 -0.000000000582 -1098.93190235677 -0.000000000044 -1098.93190235685 -0.000000000075 -1098.93190236 12 1.094094710529e+03 -6.114950536308e+03 2.150930773633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798349 -18.778301 -18.763084 -18.758123 -18.752329 -18.751779 -14.080901 -14.077006 -14.040175 -14.009042 -10.042669 -10.014437 -10.013355 -9.982657 -9.971742 -9.971365 -9.963634 -9.962138 -9.945168 -9.938921 -9.933156 -0.993619 -0.972869 -0.949672 -0.944586 -0.943019 -0.927660 -0.913681 -0.900448 -0.854258 -0.783763 -0.740516 -0.720970 -0.697513 -0.667143 -0.638855 -0.620718 -0.611231 -0.571996 -0.567140 -0.544353 -0.523700 -0.512038 -0.505188 -0.488897 -0.472547 -0.469357 -0.461553 -0.456911 -0.448455 -0.432036 -0.426455 -0.421487 -0.417735 -0.407072 -0.403903 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 1 O 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13238 0.85933 0.94274 0.92650 1.01591 1.12863 1.26435 0.25228 0.36950 0.42487 1.13228 0.85954 0.93662 0.91133 1.14534 1.01031 1.30220 0.36400 0.31083 0.49438 1.13233 0.85946 0.94305 0.92029 1.20076 1.05731 1.18506 0.44540 0.28656 0.43067 1.13237 0.85948 0.94897 0.90607 0.95373 1.34083 1.13738 0.19880 0.52957 0.41617 1.13242 0.85933 0.95767 0.87540 1.28136 1.03550 1.08954 0.44363 0.22965 0.42574 1.13236 0.85950 0.94421 0.91793 1.14092 1.26053 1.03236 0.44145 0.46036 0.27108 1.15924 0.83097 0.83197 0.70414 0.96538 0.98162 1.12727 0.13193 0.06325 0.41818 1.15959 0.83046 0.86960 0.73575 1.03543 0.99766 0.94547 0.19343 0.00533 0.33188 1.15915 0.83112 0.82404 0.74016 0.93030 0.96329 1.19537 0.12926 0.15077 0.45976 1.15949 0.83083 0.85349 0.76479 0.97096 0.96875 1.05033 0.20408 0.15867 0.29582 1.17442 0.81407 0.74093 0.55201 0.90189 0.75009 0.90424 0.11853 0.06908 0.17524 1.17441 0.81404 0.74188 0.57168 0.85145 0.83086 0.87911 0.07988 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0.51593 0.28105 0.48866 0.16352 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 O O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316488 -0.466841 -0.460889 -0.423371 -0.330249 -0.460691 -0.213958 -0.104600 -0.383231 -0.257210 -0.200519 -0.119738 -0.038521 -0.078096 -0.363464 -0.078971 0.095998 -0.352001 0.245927 -0.390620 -0.295874 0.234434 0.259276 0.275599 0.261660 0.213494 0.221692 0.392153 0.375882 0.299451 0.343508 0.238942 0.321435 0.318637 0.231171 0.244159 0.211068 0.203020 0.347825 0.00000 3.05905629e-01 -2.21741545e+00 -1.06761152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7775 -5.6361 -0.2714 5.6960 -137.1082 -119.0739 -129.2688 5.0772 -2.7005 -5.6134 -8.6245 9.4097 -0.7852 5.0772 -2.7005 -5.6134 -151.9855 -7.6948 14.4188 19.0750 -42.2269 50.2180 14.3698 42.5667 10.9679 -7.6916 -9462.5145 -1310.9454 -854.1999 504.9278 196.6123 89.0416 7.5964 -159.8737 -41.3983 -1563.0993 -1886.0265 -391.3816 -89.6691 -37.2194 75.1328 0 -1098.9319024 9.598E-9 3.73E-5 -6.4121275,6.9958986,-0.5837711,3.7747611,-2.0077386,-4.1734535 C01 [X(C11H18N4O6)] 0.3059056 -2.2174154 -0.1067612 @ -0.000020615 0.000104662 -0.000022386 -0.000016306 -0.000013906 -0.000006601 0.000040190 -0.000047212 -0.000070665 -0.000010764 0.000012446 0.000018540 -0.000018080 0.000020244 -0.000013410 0.000015557 0.000004285 0.000005246 0.000152420 0.000038568 -0.000017216 0.000011070 -0.000003836 0.000034905 -0.000091977 0.000016132 0.000031041 0.000075778 -0.000019258 -0.000003817 0.000035305 0.000016049 -0.000008252 -0.000075808 0.000093638 0.000097164 -0.000113325 -0.000073970 0.000029038 0.000081082 -0.000047774 0.000046908 -0.000040705 -0.000031414 -0.000035780 0.000000946 0.000007124 -0.000026750 -0.000100420 -0.000070379 0.000005852 -0.000005386 -0.000003787 0.000013522 0.000038818 -0.000045993 -0.000041329 -0.000010150 0.000018528 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AuxInfo=1/0/N:18,20,16,21,15,14,19,12,11,13,17,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,7.3,11.3,13.2,20.1/rA:39OOOOO1ONN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s5s7s8;s16;s8s9s18;s10;s6s20;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s18;s9;s10;s20;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000149101 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H18N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1408999999998 0 1 AuxInfo=1/0/N:18,20,16,21,15,14,19,12,11,13,17,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,7.3,11.3,13.2,20.1/rA:39OOOOO1ONN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s5s7s8;s16;s8s9s18;s10;s6s20;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s18;s9;s10;s20;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32472.inp" -scrdir="/scratch/" chk=000149101-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149101 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000265 0.000075 0.095902 0.027688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.572044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1770.9931631227 246 576 246 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 284.1408999999998 AuxInfo=1/0/N:18,20,16,21,15,14,19,12,11,13,17,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,7.3,11.3,13.2,20.1/rA:39OOOOO1ONN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s5s7s8;s16;s8s9s18;s10;s6s20;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s18;s9;s10;s20;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650046 0.000000 3.173239 2.620913 0.000000 3.773819 5.411219 4.095556 0.000000 4.174771 2.621529 4.793698 7.052989 0.000000 9.041001 8.128510 10.467293 11.007373 6.232465 0.000000 2.392068 3.378673 4.516541 5.623226 2.344078 6.823577 0.000000 4.805433 4.698218 6.570685 7.853813 2.338418 4.851467 2.417210 0.000000 6.280045 6.924690 8.601107 9.167000 4.664987 4.367713 4.119248 2.326693 0.000000 7.316685 7.388397 9.320463 10.280708 4.911463 3.771519 5.009879 2.753482 1.428062 0.000000 2.419944 1.445887 2.451098 4.236384 2.942833 8.070041 2.569897 4.442735 6.439022 7.161968 0.000000 2.435385 2.427524 1.459642 3.114087 4.421326 9.534144 3.747508 5.888212 7.769828 8.598336 1.552453 0.000000 1.458118 2.513328 3.046317 4.699520 2.741911 8.063779 1.496808 3.759849 5.610948 6.444575 1.562385 2.424650 0.000000 1.505672 3.659850 2.434612 2.483303 5.019151 9.878649 3.607452 5.988463 7.557641 8.575702 2.437401 1.535442 2.417004 0.000000 2.460409 4.705198 3.767046 1.466980 5.926522 9.923335 4.261949 6.522729 7.776767 8.917199 3.348230 2.592897 3.475554 1.540309 0.000000 2.689168 4.672980 5.477708 5.737096 3.605446 6.912738 1.381474 2.804397 3.675345 4.859338 3.647972 4.570665 2.517276 4.002705 4.285789 0.000000 3.735306 3.391222 5.209821 6.815872 1.279092 5.845073 1.449010 1.371869 3.599719 4.121888 3.148763 4.596338 2.509691 4.822974 5.537480 2.464612 0.000000 4.068323 5.703627 6.799950 6.946500 4.116110 6.084251 2.403637 2.461702 2.450833 3.772941 4.821534 5.880636 3.786060 5.365808 5.511076 1.381818 2.839103 0.000000 4.933622 5.663991 7.235610 7.908885 3.562147 4.954370 2.743944 1.360281 1.375825 2.457477 5.105505 6.411380 4.237163 6.207016 6.511406 2.406891 2.372624 1.443707 0.000000 8.193913 7.901704 10.033200 10.809390 5.556452 2.393570 5.864918 3.597875 2.444847 1.491660 7.734902 9.213126 7.274703 9.317420 9.528284 5.771764 4.903483 4.708913 3.429963 0.000000 7.762582 7.021835 9.296886 10.038921 4.938655 1.472306 5.473858 3.396362 3.090420 2.557727 6.926119 8.418376 6.761891 8.702285 8.867168 5.593086 4.459623 4.781059 3.558475 1.540543 0.000000 2.895898 2.129359 3.398547 4.186782 3.156809 7.375771 2.652286 4.270986 6.093231 6.854240 1.109437 2.210136 2.197072 2.896400 3.301530 3.530658 3.164805 4.555903 4.825768 7.258983 6.334640 0.000000 3.344387 2.936102 2.122032 2.730123 5.125731 9.784449 4.556923 6.577020 8.410842 9.237574 2.221646 1.106149 3.389250 2.198037 2.671912 5.311661 5.336622 6.565213 7.087587 9.712646 8.787610 2.461056 0.000000 2.120483 2.580565 2.982141 5.465020 2.690597 8.546925 2.118083 4.009998 5.975288 6.664110 2.196498 2.903076 1.108269 3.033217 4.332428 3.200289 2.743209 4.358790 4.644340 7.606014 7.191544 3.072406 3.962083 0.000000 2.111685 4.320079 2.439905 2.747926 5.771732 10.905543 4.416464 6.820179 8.384814 9.403366 3.305296 2.168434 3.136108 1.105594 2.195780 4.775579 5.634009 6.147879 7.034051 10.235382 9.689654 3.928682 2.800152 3.447598 0.000000 2.616934 5.541475 4.575107 2.143077 6.425786 10.202684 4.466805 6.707008 7.694694 8.933287 4.138700 3.523325 3.882382 2.173207 1.109424 4.167561 5.852890 5.313659 6.489040 9.626456 9.115506 4.099883 3.752448 4.707166 2.563895 0.000000 2.791023 4.509546 4.187760 2.047742 5.559195 9.023025 3.970656 6.015487 7.209053 8.326920 3.133967 2.798295 3.459754 2.194554 1.103058 3.984294 5.125831 5.085196 5.994368 8.800926 8.049042 2.729716 2.721891 4.470599 3.113556 1.796670 0.000000 3.927322 1.015659 3.471927 6.184863 1.682494 7.402088 3.025972 3.905501 6.197883 6.539017 1.974878 3.266787 2.558506 4.284024 5.314188 4.390919 2.656896 5.252793 5.000247 7.070093 6.247706 2.476264 3.860256 2.501725 4.979032 6.041299 5.040077 0.000000 3.680072 1.977843 1.000881 4.911154 4.282044 10.067760 4.504255 6.290740 8.452945 9.033229 2.376265 1.974567 3.138128 3.204478 4.517165 5.643011 4.920776 6.884382 7.119564 9.698041 8.917152 3.357630 2.555528 2.920115 3.370597 5.360031 4.758696 2.811001 0.000000 2.208575 5.017809 5.301698 5.043311 4.439045 7.871613 2.095769 3.892333 4.618708 5.874106 3.799238 4.360104 2.657496 3.458313 3.579714 1.091178 3.421175 2.184973 3.432949 6.782042 6.600450 3.742050 5.080771 3.404641 4.136788 3.258767 3.455121 4.936473 5.657351 0.000000 4.023584 5.880500 4.152337 0.990881 7.585795 11.852230 6.127351 8.452734 9.786037 10.914817 4.766439 3.470475 5.085489 2.694225 2.025048 6.233134 7.372346 7.490290 8.505136 11.534407 10.828270 4.903549 3.221199 5.711424 2.542083 2.416057 2.884092 6.681028 5.069691 5.457494 0.000000 4.686515 6.707558 7.618258 7.311536 5.207786 6.500562 3.394715 3.452034 2.746179 4.164315 5.723975 6.648228 4.669003 5.947606 5.893183 2.154017 3.930696 1.091691 2.229596 5.059440 5.307597 5.409800 7.292825 5.270775 6.678811 5.512823 5.490405 6.310823 7.793557 2.544487 7.830492 0.000000 6.692298 7.743210 9.245477 9.505329 5.577062 4.922102 4.729183 3.255642 1.020710 2.077473 7.132577 8.371796 6.212726 7.996343 8.100974 4.015003 4.439931 2.655154 2.084284 2.969629 3.814575 6.770356 9.013689 6.614106 8.788845 7.886913 7.560982 7.069780 9.180735 4.807736 10.100221 2.526932 0.000000 6.993022 6.748913 8.747255 10.099583 4.179400 4.099761 4.642597 2.281227 1.987479 1.034775 6.681228 8.149272 5.982758 8.244495 8.749068 4.755236 3.565054 3.894077 2.485354 2.104618 2.772039 6.489542 8.832461 6.070907 9.037283 8.847480 8.211937 5.841390 8.384710 5.817373 10.703062 4.503420 2.827765 0.000000 8.638617 8.658588 10.688692 11.093403 6.409130 2.585594 6.406298 4.319097 2.679673 2.123059 8.348729 9.771495 7.859695 9.757205 9.815871 6.097633 5.627113 4.909626 3.837957 1.104337 2.171189 7.792039 10.232846 8.285407 10.690401 9.829449 9.055636 7.886450 10.428773 7.025378 11.835955 5.033367 2.844820 2.998785 0.000000 9.074583 8.536880 10.759314 11.782890 6.115261 2.638189 6.706008 4.337077 3.353364 2.094546 8.515918 10.027353 8.073420 10.210259 10.505924 6.715732 5.618173 5.683615 4.342727 1.104218 2.175335 8.097201 10.544054 8.301627 11.106673 10.634753 9.794608 7.647184 10.351483 7.751567 12.498390 6.057813 3.842483 2.457420 1.778515 0.000000 7.565964 6.391895 8.789257 9.955438 4.262478 2.147456 5.247206 3.129539 3.507642 2.840224 6.503306 8.038245 6.416656 8.475878 8.807500 5.630721 4.039176 5.013733 3.706944 2.187531 1.109318 6.018295 8.434929 6.726914 9.433729 9.151523 8.038402 5.553742 8.312656 6.680031 10.718028 5.718762 4.392402 2.632517 3.093823 2.513847 0.000000 6.953379 6.488478 8.630479 9.057608 4.605155 2.139552 4.771542 3.021327 2.803670 2.822853 6.209132 7.643482 6.063535 7.845158 7.895466 4.788152 3.969835 4.028507 3.013256 2.187084 1.109653 5.529548 7.974576 6.627159 8.860146 8.123403 7.046092 5.814409 8.340376 5.735075 9.864173 4.540242 3.495961 3.100435 2.540141 3.097102 1.798692 0.000000 9.071690 7.877401 10.264850 10.782149 6.227237 0.989472 6.943494 5.163302 5.033135 4.546067 7.882021 9.317235 8.067292 9.777289 9.792795 7.148230 5.974220 6.473288 5.409909 3.273672 2.030875 7.133089 9.470034 8.588222 10.828306 10.163792 8.850849 7.211638 9.837237 8.077598 11.658188 6.960472 5.652166 4.748896 3.524939 3.530551 2.400924 2.448293 0.000000 C11H18N4O6 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 0 284.1408999999998 AuxInfo=1/0/N:18,20,16,21,15,14,19,12,11,13,17,10,8,9,7,6,4,3,2,5,1/CRV:1.3,3.3,7.3,11.3,13.2,20.1/rA:39OOOOO1ONN2NNCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s5s7s8;s16;s8s9s18;s10;s6s20;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s18;s9;s10;s20;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5943870 0.1295792 0.1230802 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= 13203 NPrTT= 67656 LenC2= 11035 LenP2D= 34862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.73D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 231 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1098.54937329155 -1098.64661920475 -0.097245913200 -1098.76539214177 -0.118772937016 -1095.50241702161 3.262975120157 -1098.65227779287 -3.149860771259 -1098.88563147784 -0.233353684969 -1098.92239396278 -0.036762484945 -1098.93028281232 -0.007888849532 -1098.93181006589 -0.001527253576 -1098.93183506856 -0.000025002664 -1098.93184048306 -0.000005414506 -1098.93188007455 -0.000039591488 -1098.93188127542 -0.000001200870 -1098.93188076532 0.000000510099 -1098.93188178233 -0.000001017007 -1098.93188181562 -0.000000033290 -1098.93188181616 -0.000000000537 -1098.93188181649 -0.000000000332 -1098.93188181650 -0.000000000014 -1098.93188181650 0.000000000004 -1098.93188182 20 1.094094766305e+03 -6.114950396272e+03 2.150930585028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 5.06D+02 1.59D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.51D+02 2.00D+00. 117 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.62D-01 6.44D-02. 117 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.61D-04 1.31D-03. 87 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.87D-08 1.91D-05. 10 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.97D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.39D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.754 11.416 162.982 0.580 -3.349 114.585 423.559 45.108 325.971 -2.091 -16.035 184.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4207.700S 2017-07-31T08:44:11.000+02:00 -18.79836 -18.77830 -18.76308 -18.75812 -18.75233 -18.75178 -14.08091 -14.07702 -14.04018 -14.00905 -10.04267 -10.01444 -10.01335 -9.98266 -9.97174 -9.97136 -9.96363 -9.96214 -9.94516 -9.93893 -9.93315 -0.99362 -0.97287 -0.94968 -0.94458 -0.94302 -0.92766 -0.91368 -0.90045 -0.85426 -0.78377 -0.74052 -0.72097 -0.69751 -0.66714 -0.63886 -0.62072 -0.61123 -0.57200 -0.56714 -0.54435 -0.52371 -0.51204 -0.50519 -0.48889 -0.47255 -0.46935 -0.46155 -0.45691 -0.44846 -0.43204 -0.42646 -0.42149 -0.41774 -0.40707 -0.40390 -0.39961 -0.38904 -0.37985 -0.37520 -0.35995 -0.34812 -0.34229 -0.32888 -0.32773 -0.32018 -0.30081 -0.29640 -0.28803 -0.28048 -0.26059 -0.25368 -0.24001 -0.23709 -0.23334 -0.22798 -0.22530 -0.22218 -0.21418 -0.19331 -0.08508 -0.05334 0.00111 0.02502 0.02723 0.03460 0.05254 0.05601 0.06382 0.07165 0.07920 0.08547 0.09801 0.10204 0.10512 0.11012 0.11836 0.12323 0.12576 0.12645 0.13181 0.13652 0.14074 0.14509 0.15925 0.16408 0.16827 0.17128 0.17644 0.18427 0.19544 0.19914 0.20393 0.21038 0.21648 0.22091 0.22620 0.23440 0.24168 0.25452 0.25759 0.26973 0.27894 0.28125 0.28556 0.29153 0.29989 0.30581 0.31797 0.32290 0.33192 0.33797 0.34232 0.34600 0.35757 0.36059 0.36979 0.37271 0.37560 0.38233 0.38606 0.39895 0.40489 0.41020 0.42179 0.43310 0.44320 0.45192 0.47076 0.48004 0.49550 0.49900 0.50063 0.51140 0.52846 0.53388 0.54888 0.56118 0.57383 0.59592 0.61711 0.63318 0.64108 0.65466 0.66074 0.67213 0.68193 0.70542 0.71193 0.74155 0.76943 0.77587 0.78532 0.78938 0.79966 0.81027 0.81243 0.82193 0.82625 0.83695 0.84039 0.86412 0.87071 0.89155 0.89667 0.90467 0.92083 0.94280 0.95294 0.95658 0.95922 0.98189 0.98757 0.99373 0.99884 1.01087 1.02470 1.03306 1.04218 1.05170 1.06852 1.07938 1.09100 1.10812 1.13342 1.14744 1.16561 1.17123 1.18023 1.21824 1.22573 1.25181 1.28283 1.30846 1.36681 1.42798 1.44361 1.48923 1.51861 1.63258 1.64950 1.67700 1.71733 1.79093 1.81278 22.30232 22.40629 22.43141 22.47046 22.48465 22.50890 22.54878 22.59714 22.60790 22.62852 22.67254 31.43539 31.45991 31.48036 31.54789 41.45818 41.47944 41.52662 41.53678 41.55300 41.57069 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 O O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316459 -0.466854 -0.460879 -0.423387 -0.330315 -0.460665 -0.214133 -0.104752 -0.383288 -0.257234 -0.200222 -0.119825 -0.038656 -0.078064 -0.363492 -0.078794 0.096318 -0.352086 0.246078 -0.390510 -0.295911 0.234323 0.259272 0.275581 0.261697 0.213491 0.221682 0.392150 0.375878 0.299368 0.343502 0.238927 0.321456 0.318643 0.231150 0.244126 0.211063 0.203001 0.347820 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 O O O O O O N N N N C C C C C C C C C C C -0.316459 -0.074704 -0.085001 -0.079885 -0.330315 -0.112844 -0.214133 -0.104752 -0.061833 0.061409 0.034102 0.139447 0.236925 0.183633 0.071681 0.220573 0.096318 -0.113158 0.246078 0.084766 0.118153 0.00000 -3.88674294e-01 -2.18934488e+00 2.79186455e-01 2.58753545e+02 1.14157502e+01 1.62981582e+02 5.80459308e-01 -3.34875443e+00 1.14584716e+02 -10.6075 -8.7822 -0.0006 -0.0005 0.0003 3.6218 11.6300 19.1437 35.0734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4245 18.9044 35.0487 49.2481 70.3647 83.1852 89.5674 95.2649 120.8874 156.6328 185.3614 191.8063 197.8545 201.0200 246.1585 260.1286 262.8665 270.6860 285.4343 312.2567 330.7592 335.4938 376.0074 427.6499 444.3887 452.0558 470.6128 494.2282 528.3294 543.4489 562.4755 567.3962 574.0945 622.4848 658.1961 675.6513 700.1096 722.6692 743.2890 767.3179 772.2447 804.3360 808.9887 838.9998 851.3247 899.3484 918.2824 962.0958 964.2396 967.0754 971.0067 988.3412 994.2592 1014.5356 1017.5042 1036.4189 1056.6299 1064.1556 1064.7896 1106.0767 1115.9568 1133.8417 1156.0113 1173.1674 1195.2669 1207.0477 1211.0791 1233.3861 1245.4539 1250.1621 1263.7968 1275.3002 1283.1719 1303.1445 1304.6270 1317.5831 1324.5171 1325.8654 1342.7689 1347.5146 1367.1146 1387.3300 1404.8842 1412.3768 1423.0204 1451.6812 1470.4656 1473.1592 1478.2722 1496.8361 1539.5554 1587.1590 1633.6646 2959.4786 2979.5677 2982.1172 3008.2365 3015.5574 3019.5019 3023.3316 3032.8861 3078.5936 3090.7289 3135.5276 3176.2294 3202.6614 3384.4243 3410.5986 3558.6611 3562.5427 3577.3509 6.1263 5.3746 6.3828 7.2788 4.8068 4.7821 2.7603 3.2660 4.2713 4.6040 4.7623 3.9641 5.2742 6.0399 4.0816 5.1634 3.1058 1.0915 6.4506 1.5372 3.2656 3.9299 4.6124 4.9758 4.0431 4.1526 3.1535 1.6495 4.2345 4.2202 1.2538 3.4012 8.1678 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