Gaussian 09 GINC-KIMIK2110 CBGUSER 000152471 EM64L-G09RevD.01 2-Sep-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 424.32049999999975 0 1 AuxInfo=1/0/N:25,28,26,29,21,23,24,27,16,17,18,19,14,20,22,15,13,11,12,9,10,6,7,8,3,4,5,2,1/E:(18,19)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,26.1,27.1/rA:47SSOO1O1OO1O1OONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;;;;;s1s11s12;s13;s2s14;s14;s15;s16;s17;s9s18;s18;s10s19;s19;s20;s21;s24s25;s22;s23;s27s28;s16;s11;s11;s12;s12;s17;s3;s21;s23;s24;s25;s6;s26;s27;s28;s29;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24670.inp" -scrdir="/scratch/" chk=000152471.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152471 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 32 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 2 3 6 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 3 4 5 13 6 7 8 15 36 41 20 46 22 47 13 31 32 13 33 34 14 15 16 17 18 30 19 35 20 21 22 23 24 25 37 27 28 38 26 39 26 40 42 29 43 29 44 45 1.6323 1.4496 1.4496 1.8511 1.6294 1.4484 1.4481 1.7328 0.9862 0.986 1.3637 0.9726 1.3636 0.9726 1.4696 1.0189 1.0189 1.4691 1.0201 1.0202 1.5504 1.4668 1.3542 1.3454 1.4698 1.0854 1.4657 1.0867 1.395 1.3949 1.3949 1.395 1.3948 1.3949 1.0877 1.395 1.3949 1.0869 1.3949 1.0868 1.3948 1.086 1.0861 1.3948 1.0868 1.3947 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 5 6 6 6 7 7 8 1 2 20 22 13 13 31 13 13 33 1 1 1 11 11 12 13 13 15 2 2 14 14 14 18 15 15 19 16 16 20 17 17 22 9 9 18 18 18 25 10 10 19 19 19 28 20 20 26 21 21 26 24 24 25 22 22 29 23 23 29 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 6 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 4 5 13 5 13 13 7 8 15 8 15 15 36 41 46 47 31 32 32 33 34 34 11 12 14 12 14 14 15 16 16 14 17 17 18 30 30 19 35 35 20 21 21 22 23 23 18 24 24 25 37 37 19 27 27 28 38 38 26 39 39 26 40 40 25 42 42 29 43 43 29 44 44 28 45 45 107.7423 108.1322 97.9164 121.346 109.7591 109.3629 108.1589 108.2393 98.8966 121.171 109.0697 109.0024 115.3877 115.337 109.1317 109.1298 109.4659 110.0449 106.6049 109.0633 108.6148 104.0865 109.418 109.6926 104.6659 106.288 114.0898 112.6621 117.404 122.6328 119.9617 118.2013 119.0585 122.4996 125.5224 120.8739 113.5982 126.7528 121.2428 111.378 121.0647 118.943 119.9923 121.066 118.9388 119.9951 121.2128 118.7875 119.9997 120.0065 121.4266 118.5566 121.214 118.7902 119.9958 119.9986 121.4947 118.4867 120.0044 120.8377 119.1579 119.9979 120.006 119.9958 119.9992 120.0171 119.9836 120.0053 120.8263 119.1684 120.0079 119.9951 119.996 119.9972 120.0146 119.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4 5 13 3 3 3 4 4 4 5 5 5 7 8 15 6 6 7 7 8 8 46 46 47 47 31 31 31 32 32 32 33 33 33 34 34 34 1 1 11 11 12 12 13 13 16 16 13 13 15 15 2 2 14 14 14 14 30 30 15 15 35 35 16 16 21 21 16 16 20 20 17 17 23 23 17 17 22 22 9 9 18 18 18 18 37 37 10 10 19 19 19 19 38 38 20 20 39 39 21 21 40 40 22 22 43 43 23 23 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 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 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 3 3 3 13 13 13 13 13 13 13 13 13 6 6 6 15 15 15 15 15 15 20 20 22 22 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 36 36 36 11 12 14 11 12 14 11 12 14 41 41 41 14 17 14 17 14 17 18 24 19 27 1 12 14 1 12 14 1 11 14 1 11 14 15 16 15 16 15 16 2 17 2 17 18 30 18 30 19 35 19 35 20 21 20 21 22 23 22 23 9 24 9 24 25 37 25 37 10 27 10 27 28 38 28 38 26 39 26 39 26 40 26 40 29 43 29 43 29 44 29 44 25 42 25 42 24 42 24 42 28 45 28 45 27 45 27 45 179.174 46.3694 -67.0693 65.2004 -51.0324 -172.1422 177.3401 61.1073 -60.0025 -47.2516 -163.4844 75.4058 -65.0388 67.932 -178.5778 137.3321 -37.1758 24.5096 -149.9983 -109.7779 75.7142 179.8941 -0.0777 179.9089 -0.0633 176.6401 -64.9851 59.789 59.7938 178.1687 -57.0572 36.8673 -81.3263 153.0251 149.7047 31.5112 -94.1374 120.8888 -59.5619 -119.5435 60.0058 1.7625 -178.6882 45.2526 -140.4402 -134.3093 39.9979 -179.603 -0.5139 -0.0648 179.0243 -5.7391 -175.8596 -179.9995 9.88 -118.8905 61.1755 61.9627 -117.9713 -90.8943 89.1598 80.042 -99.904 0.0917 -179.9369 -179.9751 -0.0037 179.9354 1.1218 0.0007 -178.8128 0.0834 -179.9448 -179.9713 0.0005 179.9378 1.5904 -0.0087 -178.3562 179.981 -0.0083 0.0089 -179.9804 -0.003 -179.8001 178.8444 -0.9527 179.9842 -0.0291 0.0117 179.9984 0.0046 -179.6386 178.4014 -1.2418 -0.0111 179.9826 179.9783 -0.0279 0.0082 -179.9855 179.8053 -0.1884 -0.0158 179.9163 179.9973 -0.0706 0.0077 -179.9245 179.6508 -0.2813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120956 LenC2= 20268 LenP2D= 61293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.26D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 98 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00182 0.00437 0.00566 0.00857 0.00930 0.01154 0.01259 0.01391 0.01544 0.01693 0.01841 0.01903 0.01967 0.01988 0.02111 0.02128 0.02143 0.02155 0.02157 0.02157 0.02157 0.02159 0.02159 0.02162 0.02163 0.02169 0.02182 0.02203 0.02268 0.02311 0.02385 0.02575 0.02962 0.03526 0.03625 0.04015 0.04583 0.04789 0.05468 0.06661 0.06820 0.08107 0.09895 0.10839 0.11412 0.13074 0.13705 0.14544 0.14990 0.15448 0.15572 0.15767 0.15987 0.15995 0.15999 0.16006 0.16030 0.16036 0.16084 0.16113 0.16179 0.16268 0.17038 0.17904 0.18264 0.18913 0.19504 0.19780 0.21994 0.22051 0.22481 0.22824 0.23176 0.23385 0.24276 0.24418 0.24832 0.25125 0.25221 0.25776 0.26392 0.27555 0.30994 0.34370 0.34914 0.35051 0.35154 0.35185 0.35242 0.35268 0.35275 0.35282 0.35302 0.35415 0.35602 0.36298 0.37170 0.39194 0.41935 0.42142 0.42264 0.42414 0.43231 0.43777 0.44810 0.45141 0.45277 0.45897 0.46367 0.46484 0.46561 0.46591 0.46855 0.47166 0.47406 0.48915 0.50102 0.50350 0.50997 0.51613 0.52751 0.52893 0.54134 0.54555 0.61705 0.63014 0.74033 0.79458 0.89986 0.91983 0.94134 1.01422 1.90357 5.68869 RFO step: Lambda=-2.66952187D-07. 1 2 3 0.00157448 0.00000149 0.00000000 0.00000134 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4.04634 3.14902 3.06022 7.60210 3.52406 3.08232 3.06611 3.68422 1.87589 1.89232 2.65273 1.86840 2.58543 1.97885 2.56272 1.98548 1.92443 2.53728 1.98431 1.94943 2.82514 2.79005 2.60921 2.59662 2.75259 2.07591 2.74692 2.08888 2.71089 2.69690 2.73876 2.70732 2.66837 2.65546 2.06421 2.68809 2.64786 2.06690 2.66496 2.07389 2.67732 2.06732 2.06950 2.65019 2.06673 2.68751 2.06830 2.07097 1.68648 1.78690 0.84582 1.94592 0.84068 2.01866 1.86999 1.84462 1.69004 2.06574 1.85725 2.08691 1.84696 1.82974 1.94240 2.11203 2.01839 2.08056 2.10048 2.02440 2.11574 2.13299 1.22317 1.20466 2.28349 2.07394 2.10148 2.10663 1.97910 2.07885 2.22404 1.96490 2.08250 2.16888 2.27249 2.02990 1.98074 2.39253 1.91547 1.97517 2.05737 2.18163 2.04417 2.04565 2.17067 2.06466 2.04130 2.12031 2.12154 2.12349 2.07553 2.08416 2.17786 2.02035 2.08486 2.11695 2.09323 2.07232 2.08803 2.09713 2.09802 2.09214 2.09313 2.09788 2.09697 2.08747 2.09875 2.10743 2.04890 2.12674 2.09143 2.09154 2.10013 2.10079 2.08739 2.09500 2.98918 1.00343 2.98337 1.13675 -1.19304 3.11727 -1.99710 1.95629 -0.01659 2.59953 0.26974 -1.70314 -1.44992 0.76805 2.92112 0.42541 -3.08447 -1.49737 1.27593 2.38721 -1.12268 -3.11901 0.03079 0.44480 -2.71300 -0.71968 0.16429 -2.92619 1.99562 2.87960 -0.21089 0.67034 -0.22213 2.86820 -2.32251 3.06821 -0.12464 0.92610 -2.16669 2.48199 -0.61080 -0.60753 2.58287 1.66319 -1.08878 -1.53210 1.99912 3.07786 -0.07646 -0.00732 3.12155 0.27939 -2.86612 3.00701 -0.13850 -3.09057 0.04308 0.06346 -3.08607 -2.83773 0.37663 0.30788 -2.76095 -0.00047 3.13291 -3.13475 -0.00137 -3.12707 0.01379 0.00664 -3.13569 0.07658 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0.00011 0.00002 -0.00014 0.00008 0.00006 -0.00003 -0.00006 0.00002 0.00003 0.00004 0.00005 0.00024 0.00020 0.00009 0.00005 -0.00006 -0.00007 0.00011 0.00009 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00012 0.00010 -0.00008 0.00015 0.00011 -0.00012 0.00012 -0.00011 0.00102 0.00006 -0.00024 0.00061 -0.00025 -0.00030 0.00007 0.00161 -0.00002 -0.00001 -0.00011 0.00000 0.00010 -0.00016 -0.00008 0.00026 0.00000 0.00001 -0.00030 0.00006 0.00013 -0.00012 0.00000 -0.00023 0.00000 0.00001 0.00011 0.00006 0.00001 0.00004 -0.00002 -0.00010 0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00034 -0.00021 -0.00015 -0.00014 -0.00017 -0.00229 0.00005 -0.00002 0.00044 0.00003 -0.00010 -0.00027 0.00023 0.00017 0.00005 0.00001 -0.00030 -0.00011 0.00014 -0.00004 0.00000 -0.00004 -0.00037 0.00066 -0.00031 0.00012 -0.00025 0.00012 0.00001 0.00001 -0.00002 -0.00059 -0.00007 0.00052 0.00008 -0.00010 0.00001 0.00017 -0.00012 -0.00004 -0.00002 -0.00002 0.00004 -0.00007 0.00003 0.00006 0.00007 -0.00002 -0.00005 -0.00003 -0.00005 0.00009 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00003 0.00002 -0.00004 0.00350 0.00379 0.00091 -0.00026 -0.00018 -0.00087 0.00318 0.00327 0.00258 0.00150 0.00159 0.00090 -0.00429 -0.00424 -0.00435 0.00077 0.00050 0.00059 0.00031 0.00094 0.00067 -0.00044 -0.00046 -0.00002 -0.00003 0.00025 0.00073 0.00078 -0.00037 0.00012 0.00016 -0.00036 -0.00038 -0.00043 0.00025 0.00023 0.00018 -0.00056 -0.00047 -0.00147 -0.00138 -0.00143 -0.00134 -0.00039 0.00007 -0.00049 -0.00003 -0.00011 -0.00022 -0.00001 -0.00012 -0.00095 -0.00054 -0.00153 -0.00112 -0.00012 -0.00020 -0.00001 -0.00009 0.00049 0.00026 0.00008 -0.00015 -0.00009 -0.00007 -0.00003 0.00000 0.00007 0.00003 0.00000 -0.00004 -0.00006 -0.00005 0.00016 0.00016 0.00013 0.00006 -0.00010 -0.00016 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00006 0.00001 -0.00006 -0.00004 -0.00007 -0.00005 -0.00007 -0.00014 0.00000 -0.00007 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00002 -0.00010 0.00003 -0.00012 0.00001 0.00017 0.00004 0.00024 0.00011 4.04736 3.14908 3.05998 7.60271 3.52381 3.08202 3.06619 3.68583 1.87588 1.89231 2.65262 1.86840 2.58553 1.97869 2.56264 1.98574 1.92443 2.53729 1.98401 1.94949 2.82527 2.78993 2.60922 2.59639 2.75259 2.07593 2.74703 2.08893 2.71090 2.69694 2.73874 2.70722 2.66840 2.65543 2.06421 2.68804 2.64788 2.06691 2.66491 2.07389 2.67734 2.06733 2.06950 2.65020 2.06673 2.68749 2.06830 2.07098 1.68614 1.78669 0.84567 1.94579 0.84051 2.01637 1.87004 1.84460 1.69047 2.06577 1.85715 2.08665 1.84719 1.82990 1.94245 2.11204 2.01809 2.08045 2.10062 2.02436 2.11573 2.13295 1.22281 1.20532 2.28318 2.07406 2.10123 2.10675 1.97911 2.07885 2.22401 1.96431 2.08243 2.16940 2.27257 2.02980 1.98076 2.39270 1.91535 1.97513 2.05735 2.18160 2.04421 2.04558 2.17070 2.06472 2.04137 2.12029 2.12149 2.12346 2.07547 2.08425 2.17783 2.02039 2.08485 2.11692 2.09322 2.07235 2.08805 2.09712 2.09801 2.09214 2.09314 2.09787 2.09699 2.08745 2.09874 2.10740 2.04891 2.12676 2.09142 2.09160 2.10009 2.10081 2.08741 2.09496 2.99268 1.00721 2.98429 1.13649 -1.19322 3.11640 -1.99392 1.95956 -0.01401 2.60103 0.27132 -1.70224 -1.45421 0.76381 2.91676 0.42619 -3.08398 -1.49677 1.27625 2.38815 -1.12201 -3.11944 0.03033 0.44478 -2.71303 -0.71944 0.16503 -2.92542 1.99526 2.87972 -0.21073 0.66998 -0.22251 2.86777 -2.32226 3.06844 -0.12446 0.92555 -2.16715 2.48052 -0.61218 -0.60896 2.58153 1.66280 -1.08871 -1.53259 1.99909 3.07775 -0.07668 -0.00732 3.12143 0.27844 -2.86667 3.00548 -0.13962 -3.09070 0.04288 0.06345 -3.08616 -2.83724 0.37689 0.30795 -2.76111 -0.00056 3.13284 -3.13478 -0.00137 -3.12700 0.01382 0.00664 -3.13573 0.07653 -3.04829 -3.13305 0.02531 3.05265 -0.04861 -0.01567 -3.11693 3.13109 -0.00900 -0.00195 3.14115 -0.00852 -3.14072 3.13385 0.00165 3.13777 0.01260 -0.01912 3.13890 -0.00067 -3.12841 3.10106 -0.02667 0.00018 3.14017 3.14027 -0.00293 0.00496 -3.13502 3.13714 -0.00284 0.00252 -3.13554 3.12695 -0.01112 0.00757 -3.13757 3.13523 -0.00990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000025 0.008270 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.573078e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 2 3 6 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 3 4 5 13 6 7 8 15 36 41 20 46 22 47 13 31 32 13 33 34 14 15 16 17 18 30 19 35 20 21 22 23 24 25 37 27 28 38 26 39 26 40 42 29 43 29 44 45 2.1412 1.6664 1.6194 4.0229 1.8649 1.6311 1.6225 1.9496 0.9927 1.0014 1.4038 0.9887 1.3682 1.0472 1.3561 1.0507 1.0184 1.3427 1.0501 1.0316 1.495 1.4764 1.3807 1.3741 1.4566 1.0985 1.4536 1.1054 1.4345 1.4271 1.4493 1.4327 1.412 1.4052 1.0923 1.4225 1.4012 1.0938 1.4102 1.0975 1.4168 1.094 1.0951 1.4024 1.0937 1.4222 1.0945 1.0959 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 5 6 6 6 7 7 8 1 2 20 22 13 13 31 13 13 33 1 1 1 11 11 12 13 13 15 2 2 14 14 14 18 15 15 19 16 16 20 17 17 22 9 9 18 18 18 25 10 10 19 19 19 28 20 20 26 21 21 26 24 24 25 22 22 29 23 23 29 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 6 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 4 5 13 5 13 13 7 8 15 8 15 15 36 41 46 47 31 32 32 33 34 34 11 12 14 12 14 14 15 16 16 14 17 17 18 30 30 19 35 35 20 21 21 22 23 23 18 24 24 25 37 37 19 27 27 28 38 38 26 39 39 26 40 40 25 42 42 29 43 43 29 44 44 28 45 45 96.6282 102.3818 48.4617 111.4932 48.1675 115.6609 107.1425 105.6887 96.832 118.3582 106.4127 119.5713 105.823 104.8363 111.2912 121.0106 115.6453 119.2072 120.3489 115.9894 121.2227 122.2113 70.0825 69.0219 130.8345 118.8277 120.4057 120.7008 113.394 119.1092 127.428 112.5807 119.3187 124.2676 130.2038 116.3046 113.4881 137.0819 109.7486 113.1692 117.8784 124.9981 117.1221 117.207 124.3702 118.2964 116.958 121.4849 121.5554 121.6672 118.919 119.4138 124.7823 115.7574 119.454 121.2922 119.933 118.7353 119.6356 120.1569 120.2075 119.8706 119.9276 120.1996 120.1476 119.603 120.2493 120.7466 117.3933 121.8531 119.8303 119.8362 120.3286 120.3662 119.5988 120.0347 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 4 5 13 3 3 3 4 4 4 5 5 5 7 8 15 6 6 7 7 8 8 46 46 47 47 31 31 31 32 32 32 33 33 33 34 34 34 1 1 11 11 12 12 13 13 16 16 13 13 15 15 2 2 14 14 14 14 30 30 15 15 35 35 16 16 21 21 16 16 20 20 17 17 23 23 17 17 22 22 9 9 18 18 18 18 37 37 10 10 19 19 19 19 38 38 20 20 39 39 21 21 40 40 22 22 43 43 23 23 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 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 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 3 3 3 13 13 13 13 13 13 13 13 13 6 6 6 15 15 15 15 15 15 20 20 22 22 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 36 36 36 11 12 14 11 12 14 11 12 14 41 41 41 14 17 14 17 14 17 18 24 19 27 1 12 14 1 12 14 1 11 14 1 11 14 15 16 15 16 15 16 2 17 2 17 18 30 18 30 19 35 19 35 20 21 20 21 22 23 22 23 9 24 9 24 25 37 25 37 10 27 10 27 28 38 28 38 26 39 26 39 26 40 26 40 29 43 29 43 29 44 29 44 25 42 25 42 24 42 24 42 28 45 28 45 27 45 27 171.2674 57.4921 170.9348 65.1309 -68.3562 178.6062 -114.4256 112.0872 -0.9503 148.942 15.4548 -97.5827 -83.0743 44.0062 167.3677 24.3743 -176.7274 -85.7928 73.1056 136.777 -64.3246 -178.7059 1.7642 25.4853 -155.4433 -41.2348 9.4134 -167.6585 114.3408 164.989 -12.0829 38.4077 -12.727 164.336 -133.0699 175.7955 -7.1415 53.0617 -124.142 142.2077 -34.9961 -34.8089 147.9874 95.2938 -62.3823 -87.783 114.5409 176.3486 -4.3806 -0.4192 178.8516 16.0079 -164.2167 172.2892 -7.9354 -177.0767 2.4683 3.636 -176.819 -162.5897 21.5791 17.6402 -158.1909 -0.0267 179.5028 -179.6079 -0.0785 -179.1679 0.7903 0.3802 -179.6616 4.388 -174.6515 -179.5196 1.441 174.8966 -2.7887 -0.8926 -178.5779 179.397 -0.5164 -0.1112 179.9754 -0.489 -179.9478 179.5531 0.0942 179.7846 0.7243 -1.0914 179.8484 -0.0347 -179.2366 177.6777 -1.5243 0.0095 179.9173 179.9228 -0.1693 0.2856 -179.6217 179.743 -0.1643 0.1501 -179.6548 179.1677 -0.6372 0.4241 -179.7719 179.6221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.32049999999975 AuxInfo=1/0/N:25,28,26,29,21,23,24,27,16,17,18,19,14,20,22,15,13,11,12,9,10,6,7,8,3,4,5,2,1/E:(18,19)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,26.1,27.1/rA:47SSOO1O1OO1O1OONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;;;;;s1s11s12;s13;s2s14;s14;s15;s16;s17;s9s18;s18;s10s19;s19;s20;s21;s24s25;s22;s23;s27s28;s16;s11;s11;s12;s12;s17;s3;s21;s23;s24;s25;s6;s26;s27;s28;s29;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817557 0.000000 1.632300 5.518280 0.000000 1.449594 4.943297 2.491554 0.000000 1.449611 5.754163 2.497708 2.527639 0.000000 6.213008 1.629436 7.076396 6.224841 7.020331 0.000000 4.890899 1.448394 5.409198 5.415186 5.643103 2.494785 0.000000 5.074532 1.448128 5.513368 4.945794 6.261604 2.495837 2.523131 0.000000 4.534423 6.220669 6.147400 4.339962 4.113928 6.642176 6.669729 6.996819 0.000000 5.656905 4.060166 6.532973 4.675789 6.775757 4.319267 5.459643 3.481536 6.059353 0.000000 2.719407 3.899627 3.038385 3.945537 3.028581 5.275006 3.169536 4.603380 5.724696 6.638465 0.000000 2.723532 2.745360 2.885189 3.161492 3.924460 4.365108 2.771069 2.737506 6.091054 4.801424 2.351348 0.000000 1.851132 3.203565 2.631237 2.709676 2.703228 4.652582 3.057842 3.721043 4.936145 5.254919 1.469579 1.469072 0.000000 2.698860 2.748895 3.970075 3.088386 3.241632 3.807153 2.954681 3.624792 3.876085 4.622081 2.534468 2.513405 1.550437 0.000000 3.815213 1.732836 4.945400 3.782970 4.603329 2.555605 2.596263 2.594983 4.512818 3.544157 3.633334 2.792377 2.578509 1.466780 0.000000 3.161835 3.871011 4.633862 3.611789 3.109943 4.594567 3.958659 4.889442 2.861562 5.436866 3.141336 3.785909 2.549893 1.354156 2.443180 0.000000 4.602724 2.660393 5.880690 4.212629 5.322221 2.813954 3.771273 3.260438 4.179083 2.859357 4.889410 3.964330 3.744283 2.466236 1.345441 2.972897 0.000000 4.504328 4.418805 6.043317 4.678192 4.373584 4.638601 4.698216 5.523499 2.403567 5.564682 4.531559 5.022046 3.940392 2.511329 2.941609 1.469770 2.883295 0.000000 5.924606 3.085854 7.084115 5.383641 6.747444 2.620850 4.407703 3.361629 5.351165 2.403498 6.143555 4.925140 5.013267 3.857283 2.513676 4.406369 1.465727 4.109202 0.000000 5.023551 5.588168 6.645087 4.951092 4.738810 5.746342 6.020210 6.542375 1.363670 5.878072 5.621843 6.018264 4.914434 3.574054 3.973391 2.494411 3.563232 1.394971 4.651778 0.000000 5.578534 4.235960 7.012262 5.804868 5.550493 4.021161 4.444367 5.504861 3.670397 5.888425 5.046588 5.517749 4.624385 3.162570 3.154761 2.467856 3.057194 1.394906 3.952068 2.416011 0.000000 6.328923 3.766298 7.330017 5.540671 7.330242 3.509446 5.202632 3.476832 6.154377 1.363606 6.881383 5.260682 5.618763 4.715469 3.402025 5.423525 2.490853 5.283361 1.394940 5.679387 5.297162 0.000000 7.030901 3.621994 8.220898 6.636718 7.726621 2.509980 4.758253 4.141108 5.994728 3.670405 6.873674 5.915402 5.937622 4.672263 3.360273 5.037946 2.464345 4.457102 1.394969 5.039177 3.865712 2.416074 0.000000 6.404033 6.429925 8.027405 6.240982 6.120626 6.258985 6.934580 7.408591 2.374248 6.468668 6.899636 7.241479 6.215461 4.788941 4.921378 3.769978 4.255759 2.416025 5.012430 1.394819 2.789665 6.061462 5.098801 0.000000 6.848125 5.297273 8.333987 6.937888 6.768654 4.724989 5.621325 6.510739 4.153276 6.478189 6.439656 6.831297 5.988866 4.490325 4.287871 3.752569 3.842182 2.416113 4.370974 2.789812 1.394889 5.705010 3.943254 2.415975 0.000000 7.200187 6.305691 8.780042 7.124694 7.010106 5.816227 6.765163 7.394738 3.651341 6.749286 7.248275 7.593656 6.670089 5.160345 5.051717 4.259451 4.375533 2.789847 4.884549 2.416033 2.415937 6.073604 4.590951 1.394913 1.394825 0.000000 7.703399 4.737484 8.641326 6.890381 8.724073 4.146615 6.157898 4.327205 7.376927 2.374400 8.152754 6.467438 6.937623 6.045147 4.669230 6.736279 3.766282 6.474701 2.416126 6.828279 6.310701 1.395021 2.789745 7.016453 6.513953 6.865524 0.000000 8.289695 4.623663 9.408760 7.798858 9.059583 3.343569 5.787442 4.877025 7.244164 4.153179 8.146251 7.010315 7.198262 6.011480 4.638891 6.429882 3.748761 5.820091 2.416120 6.305752 5.168116 2.789780 1.394946 6.203749 5.043268 5.596769 2.415819 0.000000 8.583346 5.103057 9.595321 7.908122 9.501601 4.077613 6.413596 4.957242 7.856101 3.651399 8.716169 7.250046 7.632361 6.595060 5.174422 7.165284 4.255497 6.700805 2.789937 7.097726 6.256935 2.416161 2.416034 7.078261 6.234952 6.659719 1.394848 1.394738 0.000000 2.998638 4.757560 4.412065 3.730990 2.471368 5.588419 4.625846 5.743424 2.911256 6.360367 3.024898 4.195704 2.772588 2.126117 3.440810 1.085424 4.033618 2.148405 5.479027 2.861070 3.204892 6.452015 6.114837 4.172555 4.415490 4.802684 7.785123 7.508021 8.244897 0.000000 3.632861 3.466562 3.956648 4.730520 3.979574 4.725905 2.442993 4.325522 6.189314 6.752377 1.018886 2.588264 2.048352 2.742443 3.558137 3.403655 4.868027 4.627967 6.000935 5.866713 4.855845 6.821933 6.566076 7.041044 6.224026 7.192836 8.010493 7.793795 8.442198 3.471298 0.000000 2.864986 4.569680 3.414235 4.181830 2.662710 5.793473 3.847000 5.422623 5.292397 7.174720 1.018892 3.252579 2.055299 2.730690 4.035764 2.867551 5.177801 4.215436 6.525190 5.227676 4.813500 7.372890 7.191746 6.502645 6.174678 6.905336 8.676606 8.523216 9.188376 2.440976 1.633893 0.000000 2.676586 3.704993 2.274639 3.124963 3.951224 5.328147 3.681629 3.450140 6.641287 5.305586 2.722659 1.020121 2.043958 3.345694 3.743567 4.525310 4.833627 5.837231 5.771887 6.738022 6.446679 5.950914 6.837728 8.013174 7.769900 8.467425 7.138092 7.892571 8.024498 4.774840 3.149344 3.614240 0.000000 3.568098 2.560753 3.572554 4.161532 4.611201 4.155227 2.168088 2.665010 6.779334 5.390105 2.338697 1.020187 2.038567 2.983866 3.138536 4.227398 4.407510 5.417010 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AuxInfo=1/0/N:25,28,26,29,21,23,24,27,16,17,18,19,14,20,22,15,13,11,12,9,10,6,7,8,2;4,5,1;3/E:(18,19)(23,24);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1;1.1,2.1;1.1/rA:47SSO1O1O1OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;;;;;s11s12;s13;s2s14;s14;s15;s16;s17;s9s18;s18;s10s19;s19;s20;s21;s24s25;s22;s23;s27s28;s16;s11;s11;s12;s12;s17;s3;s21;s23;s24;s25;s6;s26;s27;s28;s29;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.671866 0.000000 2.141230 6.186950 0.000000 1.666390 5.458198 2.861019 0.000000 1.619399 6.953230 2.948619 2.716019 0.000000 7.482878 1.864853 6.546677 6.371239 7.994816 0.000000 6.206363 1.631093 5.586031 5.317893 6.179164 2.816248 0.000000 8.005287 1.622518 7.732016 6.681562 8.198921 2.783278 2.794117 0.000000 8.258015 6.172661 7.347416 7.216330 9.543200 5.009173 7.228380 7.020378 0.000000 3.746038 5.550405 5.250305 2.532268 3.954563 6.976277 5.610459 6.234673 8.470587 0.000000 3.782253 5.005959 2.656955 3.236726 5.011067 4.885586 5.089940 6.515404 4.702673 5.388279 0.000000 3.757477 3.561922 2.676245 3.192573 4.263980 3.957503 3.060262 5.151271 6.094172 4.817399 2.323318 0.000000 4.022856 3.677460 3.056824 3.165148 4.944497 3.751762 3.759007 5.216346 4.860912 4.885994 1.356135 1.342671 0.000000 5.126739 2.862057 4.504768 3.890614 6.029505 2.861318 3.585870 4.202107 4.113479 4.959832 2.475150 2.467277 1.495001 0.000000 5.323812 1.949605 5.121100 3.904608 5.943877 2.853705 2.873753 3.091231 5.263541 4.204976 3.656313 2.873129 2.483479 1.476429 0.000000 6.152517 3.698572 5.412302 4.946763 7.223152 3.075346 4.673878 4.807118 2.752263 6.049879 2.941350 3.644859 2.479884 1.380736 2.562070 0.000000 4.775569 2.883153 5.133823 3.220092 5.301531 4.169321 3.507242 3.698619 6.235213 2.900762 4.126783 3.353206 3.132769 2.520416 1.374072 3.615194 0.000000 7.413064 4.103711 6.838181 6.067933 8.477528 3.359166 5.418091 4.764895 2.419564 6.762700 4.354636 4.986562 3.890498 2.573834 3.218878 1.456607 4.208225 0.000000 5.324381 3.485509 6.041674 3.858738 5.509486 5.116544 3.924580 3.824026 7.597994 2.496904 5.464258 4.410663 4.466616 3.943914 2.631822 5.020080 1.453606 5.448651 0.000000 8.407904 5.448104 7.715562 7.154938 9.594879 4.419555 6.728533 6.043165 1.403766 8.007196 5.093551 6.106013 4.923927 3.808323 4.633511 2.476641 5.590567 1.434540 6.838328 0.000000 7.955346 3.765324 7.630728 6.459773 8.869255 3.399330 5.306341 3.953633 3.710029 6.615292 5.358239 5.556745 4.650562 3.168850 3.144969 2.557927 3.975339 1.427137 4.936732 2.441576 0.000000 4.843311 4.841849 6.044271 3.528873 4.887166 6.454930 5.017062 5.239549 8.547909 1.368150 5.925105 5.012292 5.144485 4.919599 3.819480 6.025143 2.477860 6.558842 1.449287 7.891976 6.153142 0.000000 6.680722 3.435108 7.274771 5.266001 6.713666 5.177747 4.000026 3.153198 8.230983 3.761714 6.616662 5.360398 5.489190 4.763356 3.301544 5.727084 2.552796 5.907573 1.432652 7.299393 5.102611 2.474149 0.000000 9.679270 6.287852 9.093575 8.345888 10.853967 5.275518 7.708647 6.566479 2.456602 8.935420 6.481636 7.412917 6.264207 5.042196 5.635452 3.788498 6.517849 2.484327 7.621903 1.412041 2.824902 8.708040 7.905020 0.000000 9.278819 4.892689 9.013712 7.747213 10.207609 4.450222 6.495585 4.704904 4.223273 7.699691 6.684726 6.959095 6.043646 4.569364 4.480451 3.835324 5.185987 2.473253 5.961279 2.820010 1.405212 7.156148 5.923006 2.450085 0.000000 10.067514 6.052800 9.670499 8.604289 11.128198 5.285973 7.605989 5.991508 3.734974 8.797260 7.166214 7.777727 6.734397 5.346496 5.570675 4.314763 6.346023 2.860106 7.242091 2.439661 2.442327 8.382051 7.304596 1.410234 1.416778 0.000000 5.916594 5.820691 7.274000 4.781943 5.699607 7.550216 5.932503 5.920346 9.862607 2.363623 7.336788 6.306989 6.536595 6.278656 5.077124 7.364327 3.782721 7.787076 2.480184 9.121450 7.219908 1.422473 2.828142 9.832800 8.086093 9.366918 0.000000 7.471540 4.713832 8.300409 6.155221 7.302834 6.488007 5.094407 4.199191 9.579225 4.213367 7.885649 6.568185 6.793360 6.144429 4.691767 7.111689 3.823831 7.241537 2.470046 8.608032 6.349453 2.848595 1.401187 9.127489 7.024075 8.419977 2.450685 0.000000 7.138098 5.771125 8.298332 5.950212 6.854686 7.566573 5.966635 5.499480 10.321332 3.662804 8.196939 6.976509 7.242021 6.791638 5.427772 7.829507 4.302080 8.082250 2.852759 9.437739 7.306128 2.455600 2.443027 10.021268 8.031955 9.386676 1.402419 1.422168 0.000000 6.224488 4.580938 5.230797 5.237034 7.403729 3.727631 5.350696 5.790152 2.253626 6.705769 2.619848 3.847525 2.616086 2.111276 3.506800 1.098526 4.506850 2.145681 5.948385 2.579415 3.477649 6.847088 6.746702 3.990666 4.618106 4.820744 8.227275 8.130401 8.786010 0.000000 3.163586 5.681504 1.743275 3.100578 4.379402 5.680523 5.498032 7.235378 5.652314 5.506583 1.050671 2.474993 2.043614 3.396741 4.414334 3.984322 4.713764 5.404119 5.926383 6.124647 6.380037 6.197917 7.143495 7.516004 7.718581 8.215452 7.568554 8.338134 8.522115 3.626355 0.000000 4.254369 5.442431 3.451584 3.557814 5.643670 5.231959 5.780381 6.842385 4.095500 5.577520 1.018365 3.232015 2.055232 2.649867 3.902693 2.723724 4.330486 3.984388 5.706373 4.552672 5.074032 6.151565 6.873869 5.907285 6.311243 6.665025 7.568529 8.147304 8.447875 2.292420 1.795051 0.000000 3.094366 4.550490 1.762309 3.008892 3.525718 4.974647 3.848261 6.116760 6.789975 4.937723 2.479949 1.050052 2.034945 3.385945 3.818573 4.495958 4.068064 5.890979 5.003051 6.938791 6.529478 5.347844 6.049632 8.282533 7.934544 8.716243 6.599624 7.158695 7.397596 4.543886 2.167661 3.460617 0.000000 4.427661 2.808268 3.559345 3.746734 4.655572 3.468957 2.053570 4.363174 6.505015 4.874923 3.269225 1.031594 2.074347 2.674602 2.628815 3.927003 3.168273 5.110198 4.039209 6.335692 5.456821 4.800917 4.772747 7.556863 6.828089 7.766294 5.996771 5.958057 6.489367 4.328133 3.505486 4.106582 1.822528 0.000000 4.060420 3.831147 4.621614 2.414354 4.840196 4.864995 4.352171 4.759912 6.055878 2.477999 3.609813 3.372809 2.937055 2.589848 2.033813 3.587659 1.105386 4.309933 2.144581 5.572393 4.323205 2.589569 3.455133 6.571183 5.538762 6.554653 3.990404 4.586844 4.796178 4.320233 4.140111 3.682796 3.910630 3.514425 0.000000 2.594112 6.987256 0.992680 3.682282 3.066460 7.315628 6.232439 8.541122 8.149969 5.998820 3.523273 3.452539 3.965411 5.439064 6.050764 6.320950 6.063015 7.761630 6.896086 8.596669 8.583389 6.825784 8.103273 9.988425 9.969386 10.605529 7.983444 9.074595 9.019676 6.068938 2.535647 4.303555 2.445109 4.254538 5.577375 0.000000 7.479644 2.942476 7.292092 5.942671 8.242557 3.089385 4.513115 3.043039 4.590535 5.845505 5.286032 5.091477 4.378383 2.902007 2.397557 2.800887 3.131968 2.176604 3.955443 3.434325 1.092334 5.245254 4.028487 3.917204 2.162289 3.429410 6.262870 5.288729 6.283902 3.866241 6.244443 5.155813 6.080052 4.852584 3.682493 8.246551 0.000000 7.282038 2.780482 7.596541 5.845200 7.393250 4.432168 3.627755 2.144853 7.795498 4.675045 6.673616 5.397603 5.465252 4.551912 3.096102 5.383139 2.810833 5.413938 2.193763 6.786855 4.497099 3.471285 1.093757 7.315688 5.248147 6.650495 3.921317 2.152494 3.427358 6.439816 7.302117 6.925163 6.216182 4.725746 3.847553 8.441991 3.409054 0.000000 10.478538 7.327202 9.823128 9.209008 11.718186 6.200848 8.710101 7.622203 2.707932 9.907885 7.174766 8.282527 7.097949 5.974939 6.674994 4.656976 7.559849 3.475778 8.689089 2.180656 3.922356 9.741067 8.997626 1.097455 3.445923 2.179572 10.876754 10.213851 11.091121 4.659735 8.180475 6.538429 9.109536 8.486430 7.549837 10.686462 5.014656 8.411860 0.000000 9.815730 5.095236 9.692056 8.229404 10.638136 4.915104 6.726002 4.561429 5.317189 7.854692 7.498502 7.550410 6.749427 5.255546 4.878534 4.723277 5.429207 3.459590 5.954406 3.913984 2.169176 7.155011 5.682401 3.441583 1.093981 2.182504 7.921724 6.633314 7.698065 5.593943 8.509188 7.177948 8.541547 7.306686 5.900282 10.655319 2.487467 4.962085 4.350399 0.000000 8.366593 2.331685 7.389948 7.285144 8.775305 1.001371 3.126183 2.784881 5.683350 7.767364 5.838484 4.775252 4.701754 3.860695 3.725387 4.013213 4.973176 4.113841 5.759647 5.047958 3.991400 7.137250 5.605721 5.734005 4.825845 5.635328 8.131065 6.825057 8.000349 4.620253 6.597486 6.209061 5.760952 4.176689 5.757052 8.110255 3.693785 4.745847 6.614983 5.165196 0.000000 11.111795 6.967941 10.759159 9.624663 12.169151 6.216565 8.549670 6.729710 4.623013 9.688977 8.251697 8.858284 7.826620 6.428752 6.579394 5.409665 7.297959 3.955235 8.094342 3.430718 3.435867 9.222342 8.048652 2.171151 2.183990 1.095133 10.123511 9.073371 10.060052 5.890853 9.299900 7.725764 9.803575 8.817360 7.526752 11.696737 4.334711 7.368349 2.503386 2.518754 6.462176 0.000000 5.932380 6.823064 7.532397 4.997304 5.617633 8.529287 6.834843 6.999489 10.611287 2.533745 7.847578 6.927818 7.178947 7.064056 5.968765 8.155339 4.632013 8.639124 3.456441 9.938458 8.145565 2.156638 3.921468 10.675089 9.015857 10.255510 1.093666 3.454029 2.186725 8.954332 7.970715 8.064372 7.081583 6.712214 4.642968 8.171571 7.230654 5.014774 11.694602 8.876193 9.144310 11.011092 0.000000 8.520602 5.108724 9.256919 7.210417 8.306294 6.827490 5.533167 4.266439 10.162403 5.307470 8.771173 7.377151 7.619801 6.877524 5.403744 7.771483 4.712434 7.770843 3.458310 9.108303 6.751157 3.943085 2.165007 9.513141 7.275201 8.686128 3.441748 1.094500 2.189176 8.822050 9.264417 9.037731 8.019401 6.681515 5.555910 10.022652 5.698080 2.471714 10.595285 6.748524 7.019114 9.250938 4.362609 0.000000 7.998387 6.765382 9.254118 6.900535 7.597582 8.574742 6.907061 6.370157 11.383668 4.527832 9.266224 8.014918 8.322563 7.886616 6.515056 8.915779 5.397469 9.128346 3.948665 10.470570 8.296720 3.444760 3.435217 10.999531 8.941392 10.300926 2.164728 2.187186 1.095910 9.878181 9.558782 9.518317 8.395120 7.507820 5.864888 9.934216 7.277566 4.328840 12.064938 8.526943 8.954811 10.918232 2.521026 2.523396 0.000000 9.135857 7.088568 8.202394 8.129725 10.460146 5.840825 8.167178 7.860256 0.988716 9.389242 5.576479 7.049648 5.819291 5.102040 6.232677 3.738157 7.191043 3.265276 8.535650 1.988983 4.427715 9.478067 9.138729 2.516414 4.691498 3.917137 10.778411 10.471738 11.224705 3.208811 6.482870 4.925065 7.717614 7.471817 6.994840 8.972343 5.390210 8.678025 2.340321 5.770515 6.435203 4.632057 11.519241 11.027307 12.276553 0.000000 2.819783 5.266972 4.223050 1.496293 3.260679 6.525869 5.235333 6.200171 7.855365 1.047162 4.426256 3.956409 4.016460 4.312431 3.805762 5.434687 2.686591 6.321213 2.787585 7.533675 6.381509 2.108222 4.180487 8.578031 7.573725 8.593656 3.304253 4.876497 4.522246 5.978077 4.478859 4.676132 3.996781 4.168257 2.061297 5.000106 5.690860 4.947253 9.521229 7.866240 7.372890 9.549147 3.530330 5.960871 5.445246 8.784436 0.000000 0.1671247 0.1069957 0.0822804 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= 327 327 328 328 328 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 23871 NPrTT= 120956 LenC2= 19371 LenP2D= 57467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.35D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 325 325 325 325 325 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2162.46674021484 -2162.25166381523 0.215076399609 -2163.11330322935 -0.861639414116 -2163.41034547378 -0.297042244440 -2163.57379705760 -0.163451583810 -2163.60637327256 -0.032576214964 -2163.61209122385 -0.005717951287 -2163.61285293821 -0.000761714361 -2163.61300182067 -0.000148882466 -2163.61301071696 -0.000008896290 -2163.61272719988 0.000283517079 -2163.61272695718 0.000000242707 -2163.61272865182 -0.000001694640 -2163.61272960722 -0.000000955402 -2163.61272976553 -0.000000158314 -2163.61272977373 -0.000000008201 -2163.61272977414 -0.000000000408 -2163.61272977417 -0.000000000032 -2163.61272977436 -0.000000000188 -2163.61272977 19 2.159546772955e+03 -1.215458616458e+04 4.300443963813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667487. IVT= 374324 IEndB= 374324 NGot= 2818572288 MDV= 1098081434 LenX= 1098081434 LenY= 1097964029 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64364186e+00 1.12054350e+00 1.12150632e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033203662 -0.058899680 0.077653012 -0.026902104 0.063360205 -0.064255369 0.053342260 -0.075199167 -0.007318487 -0.086524978 -0.019877286 -0.134953066 0.094075084 0.149937263 0.029459858 -0.070301831 0.031197008 0.037823273 0.116444660 0.000656325 0.151188590 -0.032235254 -0.155030067 -0.077079022 0.024823863 -0.017795624 -0.008179495 0.029755520 0.004877921 -0.006194490 0.017960797 0.016235119 -0.012276296 0.010840395 0.007942685 -0.012552628 -0.036921230 -0.007436275 0.047667718 -0.000199885 -0.015405612 0.007009122 0.009754460 0.051957627 -0.032581679 0.008358254 0.008271240 0.000305519 -0.003810265 -0.011178815 -0.021255048 0.013640044 -0.016963805 0.006110712 0.006415152 0.007256747 0.004983384 -0.010795495 0.012728377 0.005514278 -0.009218189 0.005715432 0.009779277 -0.013555957 -0.000703669 0.000957392 -0.014836051 0.009014016 -0.001160529 -0.011219428 0.009536569 0.002096980 -0.008286444 -0.000557076 0.011584186 -0.007302313 0.008082214 -0.002725558 -0.016032499 -0.002274906 0.001307953 -0.007902347 0.007679239 0.008758392 -0.008595134 -0.005888832 -0.003047376 0.011311162 -0.001141038 -0.005733409 -0.007933632 -0.009690531 0.008226146 0.010558025 0.011941370 0.002493560 0.002921419 -0.006613707 -0.015470210 -0.005811517 -0.001252686 0.010173877 0.011690864 0.004611568 -0.001714988 0.002898717 0.001556508 0.006125001 0.003503399 -0.005091372 0.001064462 0.005587082 0.001153842 0.001783427 0.000681355 0.004660388 -0.006685684 -0.003868114 0.000697102 0.005085232 -0.003264343 -0.005088068 0.003158432 -0.004332389 0.004507367 -0.000626789 -0.000592082 -0.005542572 -0.005974931 -0.004394280 0.002494229 0.003964871 -0.006140064 -0.002357436 -0.000894539 0.001204953 0.009037129 -0.012965813 -0.001587972 -0.011119265 -0.010629246 0.155030067 0.035495322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2163.95883679725 -2163.95885279063 -0.000015993379 -2163.95881293297 0.000039857666 -2163.95885444017 -0.000041507205 -2163.95885691547 -0.000002475300 -2163.95885697698 -0.000000061504 -2163.95885702215 -0.000000045174 -2163.95885702474 -0.000000002595 -2163.95885702508 -0.000000000334 -2163.95885702513 -0.000000000051 -2163.95885702506 0.000000000073 -2163.95885703 11 2.155486509457e+03 -1.157272867461e+04 4.013248918672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667487. IVT= 374324 IEndB= 374324 NGot= 2818572288 MDV= 1098081434 LenX= 1098081434 LenY= 1097964029 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.504584 22.529544 22.546968 22.560351 22.577836 22.590257 22.641003 22.667388 22.677928 22.684357 22.742447 22.755176 22.768332 22.781852 31.448788 31.514943 41.364191 41.383078 41.405659 41.409326 41.448892 41.483929 41.503336 41.582670 191.311093 191.538080 121.098265 121.097518 29.116800 29.118965 29.118344 29.118455 29.119059 29.119378 29.115911 29.122211 22.044717 22.043754 15.957042 15.955680 15.953391 15.956606 15.953650 15.953265 15.953276 15.953449 15.955864 15.954268 15.953622 15.955186 15.954078 15.955921 15.953865 15.955414 15.953953 18.408149 18.404698 17.470884 17.475860 17.477915 17.467092 17.474261 17.478720 2.578202 2.571666 2.576446 2.595091 2.762492 1.918176 2.856664 2.700958 2.879974 2.028719 1.568596 1.629087 1.573194 1.622641 1.632993 1.728541 2.018404 1.749061 2.272896 1.659837 1.610575 2.390074 2.306172 1.720519 1.466683 1.583401 1.596649 1.463694 1.583549 1.693635 1.487598 2.085727 1.509423 1.527021 1.609619 1.488349 1.480644 2.309702 1.485710 1.661689 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74138 1.22684 0.98329 1.00277 1.21565 0.71577 1.79616 1.79250 1.79510 0.21053 0.21005 0.21165 0.67218 0.63648 0.64362 0.41478 0.19994 0.57873 0.74112 1.22724 0.97929 1.00417 1.15872 0.60115 1.79525 1.79532 1.79789 0.20901 0.20929 0.20995 0.67811 0.67553 0.69827 0.34738 0.37718 0.55697 1.13251 0.85951 0.94052 0.95601 1.10112 1.13952 1.12809 0.45195 0.48805 0.53985 1.13268 0.85918 0.95568 1.00003 1.05262 1.09178 1.16876 0.42685 0.47312 0.53772 1.13287 0.85892 0.98167 1.01791 1.19665 0.93090 1.12758 0.50257 0.32681 0.48117 1.13263 0.85920 0.96384 0.96051 1.15717 1.17473 1.00989 0.49368 0.49548 0.30815 1.13286 0.85890 0.97994 1.01502 1.16358 0.87794 1.21840 0.45739 0.30263 0.50586 1.13288 0.85887 0.98166 1.01842 0.85666 1.21392 1.18629 0.29248 0.48582 0.49034 1.13228 0.85948 0.94560 0.89884 1.03057 1.12411 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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 S S O O O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.952569 0.938164 -0.737138 -0.698407 -0.557049 -0.555290 -0.512506 -0.517332 -0.449433 -0.437456 -0.606940 -0.598625 0.289253 0.337631 -0.330443 -0.365880 -0.154372 0.320415 0.307917 0.159176 -0.299412 0.123695 -0.383198 -0.410129 -0.284560 -0.196057 -0.364493 -0.279885 -0.200401 0.285391 0.389845 0.331308 0.387568 0.373174 0.258176 0.353450 0.272304 0.278003 0.225684 0.243311 0.382088 0.237753 0.256496 0.231879 0.230117 0.370795 0.402843 0.00000 1.50045374e+00 4.02791174e+00 8.95296752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8138 10.2379 2.2756 11.1597 -158.9105 -168.6587 -192.0461 7.7917 1.3094 4.3322 14.2946 4.5464 -18.8410 7.7917 1.3094 4.3322 92.2115 473.4757 6.0961 54.7356 18.8739 -55.3093 34.8790 79.6860 79.1892 -20.4973 -4944.7567 -7201.3728 -3760.1914 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-0.000017761 -0.000000481 -0.000054574 424.32049999999975 AuxInfo=1/0/N:25,28,26,29,21,23,24,27,16,17,18,19,14,20,22,15,13,11,12,9,10,6,7,8,2;4,5,1;3/E:(18,19)(23,24);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1;1.1,2.1;1.1/rA:47SSO1O1O1OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;;;;;s11s12;s13;s2s14;s14;s15;s16;s17;s9s18;s18;s10s19;s19;s20;s21;s24s25;s22;s23;s27s28;s16;s11;s11;s12;s12;s17;s3;s21;s23;s24;s25;s6;s26;s27;s28;s29;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000152471 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H18N2O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 424.32049999999975 0 1 AuxInfo=1/0/N:25,28,26,29,21,23,24,27,16,17,18,19,14,20,22,15,13,11,12,9,10,6,7,8,2;4,5,1;3/E:(18,19)(23,24);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1;1.1,2.1;1.1/rA:47SSO1O1O1OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;;;;;s11s12;s13;s2s14;s14;s15;s16;s17;s9s18;s18;s10s19;s19;s20;s21;s24s25;s22;s23;s27s28;s16;s11;s11;s12;s12;s17;s3;s21;s23;s24;s25;s6;s26;s27;s28;s29;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4264.inp" -scrdir="/scratch/" chk=000152471-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152471 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 32 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000066 0.085869 0.016733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.519875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3240.0344171868 342 792 342 115 115 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.32049999999975 AuxInfo=1/0/N:25,28,26,29,21,23,24,27,16,17,18,19,14,20,22,15,13,11,12,9,10,6,7,8,2;4,5,1;3/E:(18,19)(23,24);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1;1.1,2.1;1.1/rA:47SSO1O1O1OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;;;;;s11s12;s13;s2s14;s14;s15;s16;s17;s9s18;s18;s10s19;s19;s20;s21;s24s25;s22;s23;s27s28;s16;s11;s11;s12;s12;s17;s3;s21;s23;s24;s25;s6;s26;s27;s28;s29;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.671866 0.000000 2.141230 6.186949 0.000000 1.666390 5.458198 2.861019 0.000000 1.619400 6.953230 2.948620 2.716020 0.000000 7.482878 1.864853 6.546676 6.371238 7.994816 0.000000 6.206363 1.631092 5.586030 5.317892 6.179164 2.816247 0.000000 8.005286 1.622518 7.732015 6.681562 8.198921 2.783278 2.794116 0.000000 8.258014 6.172661 7.347416 7.216329 9.543201 5.009173 7.228380 7.020377 0.000000 3.746038 5.550405 5.250305 2.532268 3.954563 6.976276 5.610458 6.234673 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8.171571 7.230654 5.014775 11.694602 8.876193 9.144310 11.011093 0.000000 8.520602 5.108724 9.256918 7.210417 8.306293 6.827490 5.533166 4.266439 10.162403 5.307469 8.771173 7.377152 7.619801 6.877524 5.403744 7.771483 4.712434 7.770844 3.458311 9.108303 6.751156 3.943085 2.165007 9.513141 7.275201 8.686128 3.441748 1.094499 2.189176 8.822050 9.264417 9.037731 8.019401 6.681515 5.555910 10.022652 5.698080 2.471714 10.595285 6.748523 7.019114 9.250938 4.362609 0.000000 7.998387 6.765382 9.254118 6.900536 7.597582 8.574742 6.907060 6.370157 11.383668 4.527832 9.266224 8.014918 8.322563 7.886616 6.515055 8.915779 5.397469 9.128347 3.948666 10.470570 8.296719 3.444761 3.435218 10.999531 8.941392 10.300927 2.164728 2.187187 1.095910 9.878181 9.558782 9.518317 8.395120 7.507821 5.864888 9.934216 7.277566 4.328840 12.064938 8.526943 8.954811 10.918232 2.521026 2.523396 0.000000 9.135857 7.088567 8.202393 8.129725 10.460146 5.840825 8.167177 7.860256 0.988716 9.389242 5.576479 7.049648 5.819291 5.102040 6.232677 3.738157 7.191043 3.265275 8.535650 1.988983 4.427715 9.478067 9.138729 2.516414 4.691498 3.917138 10.778411 10.471737 11.224705 3.208811 6.482870 4.925064 7.717614 7.471816 6.994840 8.972344 5.390210 8.678024 2.340321 5.770516 6.435203 4.632058 11.519242 11.027307 12.276553 0.000000 2.819782 5.266973 4.223050 1.496294 3.260679 6.525869 5.235333 6.200171 7.855366 1.047162 4.426256 3.956410 4.016461 4.312431 3.805762 5.434687 2.686591 6.321213 2.787585 7.533676 6.381509 2.108222 4.180488 8.578032 7.573726 8.593656 3.304253 4.876497 4.522246 5.978077 4.478859 4.676133 3.996781 4.168257 2.061298 5.000106 5.690860 4.947253 9.521230 7.866240 7.372890 9.549148 3.530330 5.960871 5.445246 8.784437 0.000000 C17H18N2O8S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.32049999999975 AuxInfo=1/0/N:25,28,26,29,21,23,24,27,16,17,18,19,14,20,22,15,13,11,12,9,10,6,7,8,2;4,5,1;3/E:(18,19)(23,24);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1;1.1,2.1;1.1/rA:47SSO1O1O1OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;;;;;s11s12;s13;s2s14;s14;s15;s16;s17;s9s18;s18;s10s19;s19;s20;s21;s24s25;s22;s23;s27s28;s16;s11;s11;s12;s12;s17;s3;s21;s23;s24;s25;s6;s26;s27;s28;s29;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1671247 0.1069957 0.0822804 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= 23871 NPrTT= 120956 LenC2= 19371 LenP2D= 57467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.35D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 325 325 325 325 325 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2162.76978806637 -2162.80671276103 -0.036924694657 -2149.46628150553 13.340431255499 -2162.50563320047 -13.039351694943 -2158.48596190529 4.019671295184 -2163.72084222300 -5.234880317712 -2160.27462174433 3.446220478663 -2162.93456941632 -2.659947671986 -2163.55379364265 -0.619224226330 -2163.82875637331 -0.274962730665 -2163.94660039417 -0.117844020852 -2163.95394706605 -0.007346671883 -2163.95749380018 -0.003546734126 -2163.95830793773 -0.000814137559 -2163.95812852476 0.000179412977 -2163.95846479445 -0.000336269689 -2163.95861866152 -0.000153867075 -2163.95875337584 -0.000134714316 -2163.95877876516 -0.000025389321 -2163.95886776897 -0.000089003815 -2163.95885238154 0.000015387435 -2163.95886861585 -0.000016234312 -2163.95886881874 -0.000000202888 -2163.95886905952 -0.000000240780 -2163.95886929453 -0.000000235013 -2163.95886930683 -0.000000012303 -2163.95886930845 -0.000000001615 -2163.95886930855 -0.000000000095 -2163.95886930867 -0.000000000127 -2163.95886930864 0.000000000036 -2163.95886931 30 2.155486203501e+03 -1.157272717302e+04 4.013247683025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1740668047. IVT= 374884 IEndB= 374884 NGot= 2818572288 MDV= 1098080874 LenX= 1098080874 LenY= 1097963469 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1740307309. 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 1.65D+03 1.61D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 8.59D+02 6.65D+00. 141 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 3.06D+00 2.16D-01. 141 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 3.41D-03 1.25D-02. 124 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.28D-06 1.13D-04. 27 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 1.09D-10 9.62D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 1.91D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 718 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.487 -30.729 344.456 -16.892 -12.430 206.262 942.810 -76.991 773.308 -72.497 -31.769 457.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6301.800S Sat Sep 2 13:54:35 2017 -88.32102 -88.23195 -18.82843 -18.80929 -18.79367 -18.79012 -18.76111 -18.75780 -18.75751 -18.75714 -14.04140 -14.03291 -10.03472 -10.00397 -9.97619 -9.96923 -9.96292 -9.95356 -9.95156 -9.94883 -9.94164 -9.93930 -9.93366 -9.92781 -9.92466 -9.90973 -9.90559 -9.89905 -9.89718 -7.91136 -7.82414 -5.93106 -5.93033 -5.92809 -5.84502 -5.84292 -5.83786 -1.00725 -1.00679 -0.95065 -0.93998 -0.92460 -0.92309 -0.90424 -0.86808 -0.86141 -0.82801 -0.81179 -0.79191 -0.77199 -0.74254 -0.70998 -0.70246 -0.68322 -0.66772 -0.64758 -0.62744 -0.60134 -0.59275 -0.58439 -0.57295 -0.55280 -0.54397 -0.53544 -0.52117 -0.50476 -0.50395 -0.49198 -0.48272 -0.47241 -0.46440 -0.45792 -0.45342 -0.43954 -0.42786 -0.42318 -0.41948 -0.41361 -0.40851 -0.40197 -0.39574 -0.39474 -0.38846 -0.37981 -0.37706 -0.37518 -0.37103 -0.36639 -0.36424 -0.35570 -0.34426 -0.34073 -0.32640 -0.32459 -0.32116 -0.31709 -0.30373 -0.29806 -0.29340 -0.28619 -0.27981 -0.27232 -0.26635 -0.26316 -0.25526 -0.25487 -0.24908 -0.24470 -0.24298 -0.23766 -0.23101 -0.22602 -0.21746 -0.21536 -0.18826 -0.13647 -0.11778 -0.11366 -0.10070 -0.07586 -0.05883 -0.04775 -0.02732 -0.02433 -0.01562 -0.01268 0.00264 0.00413 0.01357 0.03543 0.04387 0.05204 0.06545 0.07052 0.08877 0.10067 0.10690 0.10895 0.11636 0.12192 0.12428 0.13546 0.13759 0.14498 0.14693 0.15033 0.15654 0.16625 0.17072 0.17508 0.18373 0.18964 0.19760 0.20189 0.21188 0.21489 0.22155 0.22994 0.23639 0.24211 0.24865 0.24985 0.25824 0.26177 0.27499 0.27518 0.28643 0.29259 0.29662 0.30295 0.30913 0.31368 0.32314 0.32979 0.33266 0.33620 0.33887 0.34756 0.35068 0.35247 0.35384 0.36476 0.36974 0.37123 0.37568 0.37761 0.37983 0.38288 0.38790 0.39341 0.40140 0.40179 0.40722 0.40816 0.41760 0.42431 0.42563 0.43334 0.43619 0.43744 0.44322 0.44879 0.45409 0.46268 0.46784 0.47554 0.48406 0.48895 0.49694 0.50312 0.51086 0.52892 0.53022 0.54067 0.54469 0.55028 0.56232 0.57013 0.57382 0.58185 0.58504 0.59781 0.60034 0.60069 0.61439 0.62474 0.62823 0.63374 0.64080 0.64549 0.65028 0.65595 0.65922 0.67746 0.68533 0.69621 0.70369 0.71020 0.71444 0.72596 0.73465 0.73952 0.74864 0.75068 0.76278 0.77633 0.78942 0.80368 0.80727 0.81589 0.82072 0.82970 0.83831 0.84185 0.85602 0.87194 0.87872 0.89456 0.90036 0.90410 0.91414 0.92471 0.93891 0.94239 0.95074 0.96287 0.98245 0.99251 0.99535 1.00388 1.01851 1.04393 1.06095 1.06601 1.07790 1.09513 1.10781 1.11769 1.12159 1.13598 1.13859 1.16206 1.17043 1.17643 1.18684 1.18916 1.20675 1.23074 1.24049 1.27092 1.30593 1.34248 1.37582 1.40330 1.42885 1.43104 1.45265 1.45883 1.48163 1.52077 1.53954 1.61446 1.65148 1.69013 1.78541 5.01517 5.05229 5.06360 5.06745 5.08155 5.10046 7.12146 7.30902 22.25706 22.37650 22.45643 22.50458 22.52953 22.54696 22.56034 22.57783 22.59025 22.64099 22.66738 22.67792 22.68435 22.74244 22.75517 22.76832 22.78185 31.44878 31.51493 41.36419 41.38306 41.40566 41.40933 41.44890 41.48392 41.50333 41.58266 191.31107 191.53808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S O O O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.952507 0.938322 -0.737137 -0.698357 -0.557044 -0.555296 -0.512554 -0.517318 -0.449437 -0.437446 -0.606793 -0.598388 0.288841 0.337285 -0.330549 -0.365701 -0.153995 0.320333 0.307811 0.159259 -0.299255 0.123666 -0.383156 -0.410221 -0.284630 -0.196008 -0.364337 -0.279887 -0.200426 0.285326 0.389828 0.331292 0.387567 0.373154 0.258014 0.353454 0.272287 0.278018 0.225706 0.243341 0.382100 0.237732 0.256452 0.231879 0.230137 0.370798 0.402829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O O O N N C C C C C C C C C C C C C C C C C 0.952507 0.938322 -0.383683 -0.698357 -0.557044 -0.173196 -0.512554 -0.517318 -0.078639 -0.034617 0.114327 0.162333 0.288841 0.337285 -0.330549 -0.080376 0.104019 0.320333 0.307811 0.159259 -0.026968 0.123666 -0.105138 -0.184515 -0.041289 0.041724 -0.107886 -0.048009 0.029712 0.00000 3.93058352e+00 -1.70624749e+00 -9.58430618e-01 4.35486696e+02 -3.07287372e+01 3.44455647e+02 -1.68916861e+01 -1.24301141e+01 2.06262296e+02 -5.2352 -0.0022 -0.0015 -0.0014 0.5985 4.0345 14.7463 19.9581 24.1737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9009 19.9141 24.0761 29.1386 38.8395 50.2356 60.5438 68.5673 79.0893 95.7149 106.3016 114.8703 124.6924 125.2672 134.7952 145.2698 153.6172 166.5312 175.7056 187.1675 194.6834 206.8177 209.7367 224.2151 228.8180 276.3926 277.6003 299.2991 305.4759 320.8478 324.6128 354.9828 370.8353 374.1284 381.2150 382.4034 408.4571 427.8937 435.4630 459.5450 468.4741 488.3514 497.0504 512.6097 514.0986 530.1468 531.0383 544.0345 550.4706 557.2032 578.6189 610.6099 634.5221 654.7308 705.7136 737.0463 738.6461 761.4241 766.6192 769.8431 780.3253 784.3829 792.5643 805.7379 809.3065 843.7163 849.7309 852.6422 867.1836 877.7868 901.2960 908.7725 929.1489 936.5132 950.3473 962.1806 975.1329 982.3973 987.8779 989.2563 1021.8815 1037.5895 1038.3408 1064.0462 1066.8106 1078.1100 1110.2344 1149.8186 1156.5100 1167.1562 1175.0310 1177.5963 1210.9747 1222.5193 1236.3798 1252.3207 1275.7744 1308.8643 1321.6838 1350.3885 1371.8167 1396.4001 1405.2662 1444.6185 1457.6711 1476.1248 1482.1999 1526.0966 1539.6908 1555.1133 1581.8980 1594.0400 1605.4631 1617.2155 1619.6336 1652.7756 1665.7242 2553.4371 3022.6472 3036.6848 3100.4493 3117.5706 3121.0627 3133.7340 3148.4933 3149.2441 3164.0217 3165.3402 3176.9971 3180.9423 3387.1077 3479.1575 3572.7989 3591.0774 3616.9131 11.6626 6.1611 9.3756 6.3356 6.6311 7.6258 8.2796 7.4172 9.2176 5.2222 7.6764 4.2819 5.5214 5.4934 2.9133 5.8785 3.1419 5.6466 7.2873 7.5724 3.6064 5.0373 5.9645 6.1002 5.8535 9.1922 4.7442 10.0797 4.6180 5.3409 4.9683 4.4397 2.1882 1.7311 10.5186 9.4564 6.2507 1.3564 5.5071 4.6590 4.0318 3.8650 3.5013 5.8449 6.1376 3.4801 4.7922 5.0525 3.5281 1.3664 4.5779 6.3066 5.1197 4.3297 5.2523 3.5757 3.5811 1.2868 1.3465 2.1595 1.5239 4.1475 3.5565 2.0052 7.8460 5.0463 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