Gaussian 09 GINC-KIMIK2034 CBGUSER 000179833 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.12479999999988 0 1 AuxInfo=1/0/N:12,11,15,10,9,14,17,8,7,13,18,16,2,5,6,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:28OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s13;s14;s3s4s13;s15;s5s6s17;s9;s10;s11;s12;s14;s15;s2;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20949.inp" -scrdir="/scratch/" chk=000179833.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000179833 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 7 13 8 25 16 27 16 18 28 18 8 9 10 11 19 12 20 12 21 22 14 16 15 23 17 24 18 26 1.4106 1.3888 1.3623 1.0024 1.3712 1.0009 1.2043 1.3785 0.9952 1.2108 1.4107 1.3969 1.4064 1.3948 1.0898 1.3929 1.0894 1.4049 1.0888 1.0915 1.3454 1.5014 1.4574 1.0992 1.3427 1.1027 1.4708 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 16 18 1 1 8 2 2 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 14 13 13 15 14 14 17 3 3 4 15 15 18 5 5 6 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 27 28 8 9 9 7 10 10 11 19 19 12 20 20 12 21 21 11 22 22 14 16 16 15 23 23 17 24 24 4 13 13 18 26 26 6 17 17 116.3583 110.9884 112.6117 112.3652 116.0458 122.1671 121.5152 123.2185 117.2858 119.487 118.4772 120.1072 121.4149 118.8654 119.2005 121.933 120.4635 119.8116 119.7245 121.1895 119.3847 119.4258 115.9103 116.9549 126.8585 123.8676 118.7797 117.3521 122.3832 116.8426 120.7663 121.2202 109.8702 128.8973 120.6952 123.9152 115.3896 119.5721 109.8779 130.5499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 25 25 27 27 28 28 1 1 9 9 1 1 8 8 2 2 7 7 7 7 19 19 8 8 20 20 9 9 21 21 1 1 16 16 1 1 14 14 13 13 23 23 14 14 24 24 15 15 26 26 1 1 1 1 2 2 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 7 7 13 13 8 8 16 16 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 8 9 14 16 7 10 4 13 6 17 2 10 2 10 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 15 23 15 23 3 4 3 4 17 24 17 24 18 26 18 26 5 6 5 6 -122.6931 63.2143 -149.958 35.6603 5.5097 -175.5658 -0.6613 -179.494 -0.0378 -179.9499 5.2113 -173.6906 179.3457 0.4437 173.7212 -5.9733 -0.0518 -179.7463 -179.4823 0.8872 -0.516 179.8536 -0.2593 179.9668 179.431 -0.3429 0.2136 -179.7366 179.8335 -0.1167 0.1803 -179.8696 179.9544 -0.0955 -175.8356 3.8846 -2.0971 177.6231 -132.6076 48.6752 53.7112 -125.0061 171.355 -9.6614 -8.3688 170.6148 179.6025 -0.4675 0.6579 -179.412 -179.1279 0.9728 0.9364 -178.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7018 LenP2D= 23092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.23D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.01141 0.01194 0.01295 0.01816 0.01928 0.01976 0.01980 0.02031 0.02044 0.02055 0.02063 0.02067 0.02074 0.02085 0.02096 0.02114 0.02131 0.02138 0.02170 0.02263 0.02724 0.02858 0.05427 0.05916 0.14508 0.15765 0.15918 0.15999 0.16000 0.16001 0.16002 0.16010 0.16025 0.16585 0.20965 0.21778 0.22011 0.22022 0.22545 0.23239 0.24154 0.24533 0.24976 0.24982 0.25002 0.25114 0.26463 0.28593 0.33234 0.33401 0.33834 0.34405 0.34643 0.34850 0.34867 0.34957 0.35127 0.37293 0.40869 0.41559 0.42260 0.43619 0.44029 0.45261 0.45615 0.46236 0.46856 0.47699 0.48085 0.48575 0.48958 0.49891 0.52051 0.56120 0.60146 0.88723 1.01059 RFO step: Lambda=-3.71717737D-07. 1 2 3 0.00202763 0.00000196 0.00000000 0.00000136 0.00000038 0.00000038 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 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 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 2.71910 2.66518 2.63337 1.87671 2.64249 1.88136 2.36615 2.65894 1.88062 2.37523 2.67752 2.65485 2.66553 2.67297 2.07031 2.66973 2.06701 2.67506 2.06819 2.06926 2.60217 2.82914 2.73567 2.07652 2.59653 2.06875 2.78723 2.07007 2.06516 1.90439 1.90434 1.90233 2.00421 2.14828 2.12834 2.11754 2.08992 2.07572 2.07334 2.09702 2.11271 2.08893 2.07039 2.12378 2.09170 2.08992 2.10152 2.10829 2.08215 2.09275 2.03504 1.99307 2.24484 2.23101 2.00231 2.04953 2.12654 2.08137 2.07516 2.14102 1.97442 2.16772 2.10861 2.13578 2.03879 2.13038 1.93109 2.22171 -2.44390 0.77034 -2.32603 0.95542 0.09229 -3.04519 0.02669 -3.10718 0.00003 -3.13925 0.07974 -3.06594 -3.13358 0.00392 3.06944 -0.05648 0.00556 -3.12037 3.12988 0.00189 -0.00769 -3.13569 -0.01120 3.14088 3.11458 -0.01652 0.00206 -3.13702 3.12962 -0.00945 0.00755 -3.13658 3.13858 -0.00555 -3.02029 0.09232 -0.04217 3.07044 -2.89175 0.25770 0.41006 -2.72367 3.12004 -0.03865 0.00811 3.13260 3.13762 -0.00533 0.01307 -3.12988 3.13924 0.00012 -0.00107 -3.14020 0.00000 0.00002 0.00006 0.00003 0.00002 0.00006 -0.00016 0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00006 -0.00001 0.00004 0.00003 -0.00010 -0.00002 0.00006 -0.00006 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00020 -0.00010 -0.00009 0.00005 0.00004 0.00003 0.00001 -0.00004 -0.00008 -0.00005 0.00013 -0.00003 0.00001 0.00002 -0.00010 0.00006 0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00009 -0.00021 0.00002 0.00007 -0.00023 0.00001 0.00007 -0.00004 0.00002 0.00009 -0.00008 -0.00003 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 -0.00005 -0.00002 -0.00001 0.00009 -0.00020 -0.00012 -0.00001 0.00006 0.00004 -0.00024 -0.00002 0.00010 0.00008 -0.00007 -0.00018 0.00013 -0.00020 0.00006 0.00008 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00007 0.00040 -0.00039 -0.00013 0.00002 0.00012 0.00009 0.00010 -0.00020 0.00003 0.00002 -0.00005 -0.00007 -0.00004 0.00011 -0.00020 0.00016 0.00004 0.00128 0.00152 -0.00166 -0.00131 -0.00014 -0.00014 0.00042 0.00020 0.00007 -0.00011 0.00017 0.00017 -0.00008 -0.00008 -0.00016 -0.00005 0.00010 0.00021 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00016 -0.00012 0.00005 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00076 -0.00046 -0.00108 -0.00079 0.00102 0.00079 0.00138 0.00115 0.00042 0.00038 0.00011 0.00007 0.00004 0.00008 0.00007 0.00012 0.00020 0.00000 0.00015 -0.00005 -0.00005 0.00020 0.00012 -0.00002 0.00029 0.00013 -0.00017 0.00018 0.00006 0.00004 0.00010 -0.00002 -0.00011 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00012 0.00015 -0.00007 -0.00002 0.00005 0.00005 -0.00007 -0.00004 -0.00004 -0.00053 0.00006 -0.00008 -0.00016 0.00022 -0.00006 -0.00003 -0.00006 0.00008 -0.00002 0.00008 -0.00006 -0.00005 0.00003 0.00001 0.00004 -0.00007 0.00004 0.00001 -0.00004 0.00004 -0.00033 0.00024 -0.00007 -0.00031 0.00021 0.00011 0.00015 0.00004 -0.00019 -0.00027 -0.00012 0.00040 -0.00010 0.00007 0.00003 -0.00026 0.00015 0.00012 -0.00218 -0.00222 -0.00014 0.00096 -0.00039 -0.00020 0.00047 0.00025 0.00009 0.00002 -0.00019 -0.00039 -0.00014 -0.00033 0.00034 0.00045 0.00029 0.00040 -0.00004 -0.00010 0.00015 0.00009 -0.00009 -0.00009 -0.00020 -0.00019 0.00004 -0.00003 0.00010 0.00003 -0.00007 0.00000 -0.00008 -0.00001 0.00039 0.00051 -0.00088 -0.00076 0.00170 0.00148 0.00298 0.00276 0.00012 0.00015 -0.00001 0.00002 0.00001 0.00022 -0.00001 0.00020 -0.00002 -0.00009 -0.00022 -0.00029 0.00004 0.00000 0.00015 0.00005 0.00006 0.00015 -0.00011 0.00014 0.00008 0.00013 0.00002 -0.00005 -0.00011 -0.00001 -0.00002 -0.00001 0.00000 -0.00008 -0.00002 -0.00002 -0.00003 -0.00006 -0.00019 -0.00003 0.00011 0.00009 -0.00031 -0.00006 0.00005 -0.00045 -0.00001 -0.00026 -0.00003 0.00002 0.00000 0.00005 -0.00010 0.00004 -0.00004 0.00006 -0.00002 -0.00005 0.00008 -0.00003 0.00002 -0.00006 0.00004 0.00003 -0.00007 0.00004 -0.00040 0.00065 -0.00046 -0.00045 0.00023 0.00023 0.00025 0.00014 -0.00039 -0.00025 -0.00010 0.00035 -0.00018 0.00004 0.00014 -0.00046 0.00031 0.00015 -0.00090 -0.00071 -0.00180 -0.00035 -0.00053 -0.00034 0.00089 0.00045 0.00016 -0.00009 -0.00002 -0.00021 -0.00021 -0.00040 0.00018 0.00040 0.00039 0.00061 -0.00003 -0.00008 0.00015 0.00010 -0.00014 -0.00010 -0.00036 -0.00031 0.00009 0.00001 0.00014 0.00006 -0.00010 -0.00002 -0.00014 -0.00006 -0.00037 0.00006 -0.00197 -0.00154 0.00271 0.00227 0.00436 0.00391 0.00054 0.00053 0.00011 0.00009 0.00005 0.00031 0.00006 0.00032 0.00018 -0.00009 -0.00006 -0.00034 2.71914 2.66517 2.63352 1.87676 2.64254 1.88151 2.36604 2.65908 1.88070 2.37536 2.67754 2.65480 2.66542 2.67296 2.07029 2.66972 2.06700 2.67498 2.06817 2.06923 2.60214 2.82909 2.73548 2.07649 2.59664 2.06883 2.78691 2.07001 2.06521 1.90394 1.90433 1.90207 2.00418 2.14829 2.12833 2.11759 2.08982 2.07576 2.07330 2.09708 2.11269 2.08888 2.07047 2.12375 2.09172 2.08986 2.10156 2.10831 2.08208 2.09279 2.03464 1.99371 2.24439 2.23056 2.00254 2.04975 2.12678 2.08151 2.07477 2.14077 1.97432 2.16807 2.10844 2.13581 2.03893 2.12991 1.93140 2.22187 -2.44480 0.76963 -2.32783 0.95508 0.09176 -3.04553 0.02758 -3.10673 0.00019 -3.13934 0.07972 -3.06615 -3.13380 0.00352 3.06963 -0.05608 0.00595 -3.11976 3.12985 0.00180 -0.00754 -3.13558 -0.01134 3.14079 3.11423 -0.01683 0.00214 -3.13701 3.12977 -0.00939 0.00745 -3.13660 3.13844 -0.00561 -3.02066 0.09238 -0.04414 3.06890 -2.88904 0.25997 0.41442 -2.71976 3.12058 -0.03813 0.00821 3.13269 3.13766 -0.00502 0.01312 -3.12956 3.13942 0.00003 -0.00114 -3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000041 0.007966 0.002027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.203495e-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 1 1 2 2 3 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 7 13 8 25 16 27 16 18 28 18 8 9 10 11 19 12 20 12 21 22 14 16 15 23 17 24 18 26 1.4389 1.4104 1.3935 0.9931 1.3983 0.9956 1.2521 1.4071 0.9952 1.2569 1.4169 1.4049 1.4105 1.4145 1.0956 1.4128 1.0938 1.4156 1.0944 1.095 1.377 1.4971 1.4477 1.0988 1.374 1.0947 1.4749 1.0954 -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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 8 16 18 1 1 8 2 2 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 14 13 13 15 14 14 17 3 3 4 15 15 18 5 5 6 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 27 28 8 9 9 7 10 10 11 19 19 12 20 20 12 21 21 11 22 22 14 16 16 15 23 23 17 24 24 4 13 13 18 26 26 6 17 17 118.3249 109.1134 109.1106 108.9954 114.8326 123.0872 121.9447 121.3259 119.7436 118.93 118.7938 120.1506 121.0494 119.6866 118.6249 121.6838 119.8454 119.7437 120.4081 120.7958 119.2981 119.9059 116.5992 114.1943 128.6201 127.8275 114.7238 117.4293 121.8415 119.2537 118.8977 122.6714 113.1257 124.2012 120.8147 122.371 116.8142 122.0616 110.6435 127.2948 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 13 13 7 7 25 25 27 27 28 28 1 1 9 9 1 1 8 8 2 2 7 7 7 7 19 19 8 8 20 20 9 9 21 21 1 1 16 16 1 1 14 14 13 13 23 23 14 14 24 24 15 15 26 1 1 1 1 2 2 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 7 7 13 13 8 8 16 16 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 8 9 14 16 7 10 4 13 6 17 2 10 2 10 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 15 23 15 23 3 4 3 4 17 24 17 24 18 26 18 26 5 6 5 -140.0251 44.1373 -133.2715 54.7417 5.2877 -174.4764 1.5292 -178.0283 0.0015 -179.8659 4.5686 -175.6654 -179.5411 0.2249 175.8662 -3.2362 0.3184 -178.7839 179.3292 0.1082 -0.4406 -179.6616 -0.6415 179.9594 178.4525 -0.9466 0.1178 -179.7378 179.3143 -0.5414 0.4325 -179.7128 179.8275 -0.3178 -173.0499 5.2897 -2.4164 175.9232 -165.6852 14.7652 23.4948 -156.0548 178.7652 -2.2146 0.4644 179.4846 179.7722 -0.3052 0.7487 -179.3287 179.8653 0.0067 -0.0614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12479999999988 AuxInfo=1/0/N:12,11,15,10,9,14,17,8,7,13,18,16,2,5,6,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:28OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s13;s14;s3s4s13;s15;s5s6s17;s9;s10;s11;s12;s14;s15;s2;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781529 0.000000 3.478694 5.287475 0.000000 3.035503 3.649747 2.245536 0.000000 7.083548 9.448955 6.314873 7.443124 0.000000 6.616900 8.857636 4.839979 6.141270 2.239150 0.000000 1.410640 2.439635 3.706035 3.140467 8.306299 7.638349 0.000000 2.393242 1.362340 4.693809 3.479232 9.399667 8.706750 1.410715 0.000000 2.457540 3.710490 3.732909 3.843195 8.646777 7.893015 1.396921 2.449842 0.000000 3.687882 2.364429 5.537869 4.403105 10.677320 9.883618 2.433342 1.406375 2.833386 0.000000 3.708448 4.161128 4.732659 4.672882 10.007807 9.160645 2.398960 2.799500 1.394824 2.437311 0.000000 4.177923 3.635302 5.537739 4.908095 10.932884 10.069670 2.773207 2.410240 2.430265 1.392858 1.404883 0.000000 1.388833 3.791352 2.352404 2.444437 6.013904 5.308811 2.378743 3.444402 3.049404 4.675413 4.372080 5.029563 0.000000 2.317772 4.871541 2.979325 3.547831 4.783209 4.408913 3.533605 4.642743 4.070193 5.909673 5.454061 6.228384 1.345437 0.000000 3.699020 6.109140 3.017311 4.034138 3.591270 2.952738 4.812193 5.911900 5.211130 7.144270 6.559986 7.403884 2.473797 1.457400 0.000000 2.464425 4.014821 1.371198 1.204311 6.585003 5.377015 2.811881 3.620917 3.321158 4.645168 4.393672 4.949486 1.501385 2.547103 3.058533 0.000000 4.762486 7.183704 4.306478 5.320596 2.332883 2.438174 5.975899 7.073390 6.373653 8.345103 7.746224 8.621007 3.688053 2.454181 1.342712 4.391626 0.000000 6.108387 8.455183 4.984035 6.171879 1.378523 1.210787 7.254215 8.346526 7.575869 9.587823 8.910941 9.821169 4.917126 3.806255 2.445877 5.318961 1.470793 0.000000 2.708552 4.595828 3.430578 4.152669 7.987005 7.270985 2.160175 3.433736 1.089803 3.923104 2.172058 3.426375 2.945972 3.699859 4.706602 3.349332 5.797785 6.947245 0.000000 4.548741 2.575590 6.426566 5.033604 11.537839 10.740562 3.417102 2.158625 3.922689 1.089414 3.434127 2.175331 5.554874 6.791310 8.021266 5.460131 9.213102 10.453023 5.012342 0.000000 4.602679 5.249621 5.184637 5.469130 10.453583 9.568741 3.389949 3.888231 2.154325 3.416880 1.088819 2.162437 5.125889 6.108573 7.112904 5.102235 8.266776 9.364005 2.504219 4.327902 0.000000 5.268978 4.511790 6.442474 5.824185 11.981814 11.067529 3.864676 3.400396 3.413041 2.150222 2.161456 1.091525 6.101686 7.303334 8.453143 5.935851 9.679204 10.856350 4.322703 2.504800 2.481020 0.000000 2.499019 5.055315 4.013284 4.461312 4.867392 4.981121 3.800563 4.882436 4.357341 6.163992 5.741475 6.505870 2.107715 1.099202 2.191881 3.519361 2.690576 4.155705 3.979288 7.031048 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9.176318 10.268847 9.482513 11.531708 10.824562 11.765933 6.856719 5.674664 4.395380 7.298388 3.225170 1.983658 8.801831 12.391590 11.237654 12.803068 5.830173 4.642593 9.444919 3.420886 7.432708 0.000000 1.1027497 0.1636727 0.1611575 -18.76100 -10.06989 -10.03441 -10.00523 -9.97859 -9.97548 -9.93923 -9.93860 -9.92713 -9.92221 -9.91457 -9.91153 -9.91148 -1.06752 -1.03191 -1.03153 -0.98895 -0.97855 -0.94349 -0.79897 -0.77718 -0.73429 -0.69538 -0.68377 -0.65538 -0.62195 -0.58815 -0.56826 -0.55471 -0.53370 -0.51088 -0.49557 -0.49103 -0.45292 -0.44750 -0.44104 -0.42679 -0.42002 -0.41337 -0.40806 -0.40411 -0.39962 -0.39199 -0.37532 -0.37284 -0.34949 -0.34603 -0.34066 -0.33645 -0.33255 -0.31050 -0.30568 -0.30533 -0.29752 -0.27526 -0.26845 -0.24195 -0.23516 -0.22308 -0.20376 -0.11771 -0.07535 -0.04844 -0.03284 -0.01318 0.01897 0.02621 0.03887 0.04259 0.08048 0.08972 0.09790 0.11023 0.12378 0.12875 0.13081 0.13795 0.14267 0.15213 0.16937 0.17303 0.18299 0.20032 0.21139 0.22065 0.22576 0.23349 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83764 -18.83349 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 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1.13232 0.85940 0.95136 0.88348 1.24184 1.02210 1.19771 0.47973 0.22452 0.41701 1.13248 0.85917 0.97727 0.84309 1.04056 1.28099 1.08101 0.31867 0.41995 0.21422 1.13231 0.85944 0.94994 0.87947 0.99547 1.23327 1.23650 0.20645 0.46606 0.47482 1.13244 0.85925 0.97350 0.82735 1.29249 1.05913 1.06172 0.44262 0.26891 0.30434 1.17431 0.81397 0.76134 0.32181 0.75930 0.90689 0.91505 -0.01070 0.06694 0.12869 1.17438 0.81394 0.77624 0.29286 0.95547 0.79165 0.81632 -0.00663 0.08320 0.13224 1.17433 0.81407 0.75300 0.51418 0.93770 0.87244 0.83031 0.10127 0.13911 0.20330 1.17432 0.81410 0.75217 0.52658 0.90565 0.88528 0.85005 0.11802 0.11047 0.19462 1.17435 0.81417 0.75194 0.51218 0.89951 0.89048 0.84109 -0.02744 0.18130 0.18556 1.17439 0.81415 0.75635 0.51587 0.93572 0.86620 0.81588 0.12472 0.07172 0.12508 1.17441 0.81392 0.77553 0.30749 0.85617 0.83249 0.86022 -0.06380 0.10559 0.10146 1.17434 0.81400 0.75347 0.54511 0.91385 0.85894 0.86059 0.00355 0.18658 0.17699 1.17443 0.81398 0.76600 0.50965 0.92142 0.85904 0.82190 -0.02138 0.11553 0.14590 1.17451 0.81380 0.80695 0.22495 0.77023 0.82758 0.89309 0.16401 0.09617 0.13788 1.17434 0.81406 0.75485 0.53290 0.90749 0.87228 0.85468 0.03571 0.18772 0.19447 1.17456 0.81396 0.80745 0.20346 0.87688 0.81772 0.78812 0.12312 0.12389 0.12782 0.51372 0.22341 0.51216 0.22781 0.51769 0.24747 0.51724 0.24961 0.50706 0.22294 0.50516 0.21506 0.46949 0.15099 0.50975 0.22949 0.46515 0.14280 0.47162 0.14971 -0.1814 -1.1252 1.4863 1.8730 -97.4980 -99.6517 -107.2888 10.6104 0.4868 1.1308 3.9815 1.8278 -5.8093 10.6104 0.4868 1.1308 37.5433 -13.3845 21.2481 -7.0590 -9.3353 31.1940 9.3516 -10.9078 -4.7106 -2.0469 -5674.5453 -650.5884 -646.0434 285.3318 46.8017 202.3851 41.7152 -166.9544 21.7862 -1429.8362 -1374.4229 -179.1447 -97.6944 -63.8994 65.5409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:12,11,15,10,9,14,17,8,7,13,18,16,2,5,6,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:28OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s13;s14;s3s4s13;s15;s5s6s17;s9;s10;s11;s12;s14;s15;s2;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749894 0.000000 3.660854 5.678902 0.000000 2.805965 3.740738 2.326689 0.000000 7.174900 9.764731 6.264599 8.018825 0.000000 6.680605 9.223471 4.661093 6.701350 2.331788 0.000000 1.438886 2.450005 4.177862 2.977243 8.333587 7.738757 0.000000 2.406317 1.393521 5.226509 3.486267 9.566075 8.971441 1.416884 0.000000 2.500240 3.741363 4.281985 3.595708 8.446024 7.810575 1.404885 2.467321 0.000000 3.708526 2.425258 6.179401 4.425340 10.765224 10.128760 2.435314 1.410537 2.842864 0.000000 3.770617 4.229584 5.401624 4.504885 9.789877 9.120110 2.426669 2.836106 1.414475 2.459179 0.000000 4.229864 3.713333 6.247248 4.855297 10.859225 10.188630 2.795666 2.441180 2.448988 1.412763 1.415580 0.000000 1.410352 3.966596 2.416850 2.432393 6.133190 5.374483 2.446469 3.598373 3.015783 4.809698 4.391526 5.120376 0.000000 2.371575 5.043746 2.952479 3.692216 4.832932 4.392640 3.549694 4.749459 3.948197 5.973129 5.361744 6.219378 1.377011 0.000000 3.761543 6.377830 2.916386 4.403040 3.659055 2.945901 4.879030 6.101653 5.115942 7.298566 6.500669 7.461815 2.537115 1.447653 0.000000 2.441546 4.282391 1.398345 1.252113 6.828703 5.567604 2.966152 3.903965 3.401992 4.955883 4.567453 5.223781 1.497118 2.590554 3.199747 0.000000 4.822701 7.443351 4.233427 5.762397 2.370347 2.449871 5.985035 7.210641 6.181029 8.417706 7.559838 8.562883 3.766508 2.466262 1.374027 4.568754 0.000000 6.187708 8.788107 4.892859 6.728889 1.407051 1.256918 7.316797 8.557135 7.434184 9.747953 8.783737 9.841847 5.014134 3.821503 2.477842 5.542578 1.474937 0.000000 2.753467 4.620839 3.878236 3.835880 7.633348 7.014256 2.172579 3.454939 1.095562 3.938161 2.190784 3.449134 2.816497 3.470617 4.465320 3.299923 5.456744 6.641664 0.000000 4.564568 2.637762 7.069315 5.128713 11.708950 11.074959 3.421255 2.159705 3.936495 1.093812 3.458827 2.194447 5.718997 6.896627 8.235233 5.806825 9.355761 10.695639 5.031711 0.000000 4.667868 5.324014 5.851507 5.269116 10.093810 9.412140 3.420126 3.930538 2.175909 3.450504 1.094439 2.184033 5.105072 5.956079 6.967695 5.231131 7.968492 9.112520 2.522589 4.366425 0.000000 5.324332 4.592043 7.193300 5.795824 11.882327 11.193208 3.890669 3.429494 3.440918 2.170018 2.179118 1.095005 6.197278 7.291282 8.510774 6.228253 9.606548 10.867809 4.356411 2.523242 2.515491 0.000000 2.484206 5.050419 4.029804 4.498461 4.899726 4.969857 3.678497 4.807333 4.126881 6.030223 5.508746 6.315827 2.090297 1.098849 2.183745 3.517407 2.685621 4.156750 3.705073 6.925883 6.121410 7.381135 0.000000 4.209622 6.702205 2.236217 4.118121 4.044021 2.640239 5.201759 6.399880 5.374425 7.545427 6.699576 7.667484 2.830505 2.200694 1.094735 2.943708 2.130772 2.676466 4.726022 8.475806 7.124150 8.688445 3.149713 0.000000 2.222971 0.993112 5.138685 3.356164 8.942409 8.421311 2.472324 1.958181 3.871851 3.243044 4.651247 4.397491 3.335523 4.323587 5.613786 3.752215 6.650476 7.976042 4.573798 3.599937 5.728171 5.363499 4.350677 5.961105 0.000000 4.917373 7.484086 5.067700 6.339347 2.488354 3.371545 6.098471 7.284945 6.330076 8.493235 7.696716 8.666421 4.118071 2.741243 2.167866 5.181246 1.095434 2.198430 5.640433 9.412307 8.122265 9.707319 2.497617 3.121822 6.704470 0.000000 4.389936 6.068910 0.995574 2.403024 7.013802 5.203742 4.748326 5.644722 4.835342 6.491005 5.796404 6.550830 3.273534 3.925252 3.830459 1.964204 5.108629 5.615409 4.533856 7.313878 6.214034 7.426605 5.000869 3.019906 5.591443 5.995674 0.000000 8.053955 10.642348 6.815061 8.691629 0.995183 2.401400 9.198438 10.441044 9.276610 11.633702 10.607234 11.702607 6.945611 5.692507 4.422428 7.511723 3.233409 1.970213 8.436412 12.583812 10.873970 12.717477 5.843950 4.622868 9.810716 3.473815 7.479559 0.000000 0.9860328 0.1588457 0.1561706 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6971 LenP2D= 22888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.79D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -913.066490125861 -913.188332324240 -0.121842198379 -913.306081169261 -0.117748845021 -912.488545418004 0.817535751257 -913.396616698633 -0.908071280630 -913.458960100149 -0.062343401516 -913.470717558688 -0.011757458538 -913.471084356018 -0.000366797330 -913.471110310835 -0.000025954817 -913.471125038480 -0.000014727645 -913.471165719595 -0.000040681115 -913.471165339220 0.000000380375 -913.471165895764 -0.000000556544 -913.471165936297 -0.000000040533 -913.471165965343 -0.000000029046 -913.471165966334 -0.000000000991 -913.471165966356 -0.000000000022 -913.471165966370 -0.000000000014 -913.471165966 18 9.102862557902e+02 -4.601050532405e+03 1.546335769432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.13568230e-02 -4.42678231e-01 5.84772000e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001592617 0.012213623 -0.004970536 0.017869978 0.021601708 -0.012136231 0.011592508 -0.026361639 0.009866841 -0.036432108 0.026279318 -0.057706249 0.018979164 0.019749759 0.019726340 -0.001213213 -0.055541943 -0.048465120 -0.013005548 0.002078547 -0.000297422 -0.008315602 -0.008222063 0.006143402 0.007774486 -0.000725551 0.001462778 0.000385487 0.003109978 -0.003013305 -0.006062495 -0.011058260 0.004612488 -0.010913490 -0.006779210 0.002071674 -0.009297859 0.000406024 -0.001569590 0.031298382 -0.004087221 0.006743260 -0.030108528 -0.005700328 -0.009289408 0.026575976 -0.012304642 0.044311280 0.022812828 0.004260003 0.007926503 -0.005307044 0.037062855 0.031496038 0.002527362 -0.000942412 0.002546638 -0.001017159 0.001842999 -0.001728802 -0.000632504 -0.003268982 0.002221934 -0.002467034 -0.000820755 0.000146963 -0.002713771 0.000664223 -0.003011835 0.004458949 0.003406125 0.002341465 -0.008393788 -0.001834499 0.000423601 -0.002175389 0.000545091 0.000431982 -0.000272903 0.006018681 0.001718847 -0.004354068 -0.001591430 -0.002003534 0.057706249 0.016530268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.489665807310 -913.489811771018 -0.000145963709 -913.489796443258 0.000015327760 -913.489813353079 -0.000016909821 -913.489817723460 -0.000004370381 -913.489816749777 0.000000973683 -913.489818002577 -0.000001252800 -913.489817977462 0.000000025116 -913.489818034306 -0.000000056844 -913.489818035621 -0.000000001315 -913.489818035728 -0.000000000107 -913.489818035789 -0.000000000062 -913.489818035779 0.000000000010 -913.489818036 13 9.093501169472e+02 -4.561456125470e+03 1.527202622703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837043 -18.834684 -18.816828 -18.794377 -18.792745 -18.771220 -10.067507 -10.045109 -10.013461 -9.977961 -9.976065 -9.953666 -9.946976 -9.941877 -9.922642 -9.914705 -9.913340 -9.912173 -1.045381 -1.019852 -1.013835 -0.973648 -0.961860 -0.939968 -0.791701 -0.775068 -0.732593 -0.688633 -0.680120 -0.655460 -0.617474 -0.586136 -0.561522 -0.545889 -0.527781 -0.509147 -0.496706 -0.485544 -0.444783 -0.443973 -0.435560 -0.427081 -0.419122 -0.415767 -0.405589 -0.403011 -0.399012 -0.385834 -0.377096 -0.367286 -0.348173 -0.342628 -0.338185 -0.336811 -0.326107 -0.310147 -0.302329 -0.301479 -0.294478 -0.280573 -0.262771 -0.241530 -0.241018 -0.224943 -0.199481 -0.141174 -0.075481 -0.045921 -0.033003 -0.007944 0.013883 0.023579 0.028708 0.035297 0.080169 0.085165 0.097194 0.103487 0.114718 0.119131 0.128896 0.131147 0.138447 0.149350 0.151759 0.157609 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41.446892 41.508929 41.524322 41.526922 41.546867 29.115999 29.116099 29.116269 29.116737 29.116777 29.117411 15.956304 15.957762 15.956449 15.955828 15.955647 15.953997 15.954508 15.954418 15.954751 15.956366 15.956279 15.954911 2.482974 2.507878 2.539533 2.619636 2.865368 2.847789 1.622546 1.614216 1.731003 1.695413 1.798290 1.794769 1.776577 1.754024 1.656832 1.762570 1.645414 1.690615 1.326100 1.741552 1.488884 1.924842 1.723495 1.924960 1.854922 1.618705 1.772578 1.543548 1.305658 1.829504 1.786588 1.643336 2.111107 1.705901 1.833765 1.467661 1.999349 1.690577 1.887039 2.298024 1.546022 2.369366 2.456833 2.434481 1.563066 1.482643 1.772594 1.858945 2.041009 1.509745 1.670853 2.243213 1.929902 1.791622 1.831556 1.573835 1.749769 1.852580 1.851995 1.602530 2.082529 1.901297 1.705634 1.315337 1.467863 2.213310 1.558914 1.941824 2.276385 1.726899 1.357587 1.444182 1.603066 1.913417 1.377025 1.504953 1.673017 1.360804 1.633064 1.575072 1.343834 1.918783 1.475971 1.818382 1.490985 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O C C C C C C C C C C C C H H H H H H H H H H -0.303297 -0.402511 -0.409479 -0.167401 -0.433712 -0.221758 0.162422 0.170325 -0.339722 -0.331269 -0.223153 -0.200081 0.236537 -0.287430 -0.106487 0.090828 -0.328496 0.143015 0.262866 0.260033 0.234841 0.233143 0.270002 0.279779 0.379522 0.260764 0.392055 0.378667 0.00000 -18.77122 -10.06751 -10.04511 -10.01346 -9.97796 -9.97606 -9.95367 -9.94698 -9.94188 -9.92264 -9.91471 -9.91334 -9.91217 -1.04538 -1.01985 -1.01383 -0.97365 -0.96186 -0.93997 -0.79170 -0.77507 -0.73259 -0.68863 -0.68012 -0.65546 -0.61747 -0.58614 -0.56152 -0.54589 -0.52778 -0.50915 -0.49671 -0.48554 -0.44478 -0.44397 -0.43556 -0.42708 -0.41912 -0.41577 -0.40559 -0.40301 -0.39901 -0.38583 -0.37710 -0.36729 -0.34817 -0.34263 -0.33818 -0.33681 -0.32611 -0.31015 -0.30233 -0.30148 -0.29448 -0.28057 -0.26277 -0.24153 -0.24102 -0.22494 -0.19948 -0.14117 -0.07548 -0.04592 -0.03300 -0.00794 0.01388 0.02358 0.02871 0.03530 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41.52432 41.52692 41.54687 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83704 -18.83468 -18.81683 -18.79438 -18.79274 -18.77122 -10.06751 -10.04511 -10.01346 -9.97796 -9.97606 -9.95367 -9.94698 -9.94188 -9.92264 -9.91471 -9.91334 -9.91217 -1.04538 -1.01985 -1.01383 -0.97365 -0.96186 -0.93997 -0.79170 -0.77507 -0.73259 -0.68863 -0.68012 -0.65546 -0.61747 -0.58614 -0.56152 -0.54589 -0.52778 -0.50915 -0.49671 -0.48554 -0.44478 -0.44397 -0.43556 -0.42708 -0.41912 -0.41577 -0.40559 -0.40301 -0.39901 -0.38583 -0.37710 -0.36729 -0.34817 -0.34263 -0.33818 -0.33681 -0.32611 -0.31015 -0.30233 -0.30148 -0.29448 -0.28057 -0.26277 -0.24153 -0.24102 -0.22494 -0.19948 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85943 0.93681 0.91935 0.98551 1.15562 1.30270 0.19607 0.38324 0.46515 1.13230 0.85945 0.94919 0.89680 1.10970 1.14031 1.20759 0.30154 0.38648 0.43413 1.13236 0.85938 0.95328 0.89100 1.19444 1.07983 1.17273 0.42766 0.31418 0.39989 1.13257 0.85910 0.98003 0.86282 1.06622 1.20805 1.09025 0.28574 0.41754 0.30422 1.13238 0.85936 0.95499 0.89356 1.01072 1.22235 1.20640 0.23096 0.46442 0.45271 1.13255 0.85916 0.97791 0.85263 1.27685 1.03534 1.05868 0.44245 0.28710 0.32224 1.17439 0.81399 0.76586 0.32278 0.74575 0.90221 0.89957 -0.04326 0.07618 0.13091 1.17441 0.81398 0.77373 0.31683 0.95741 0.79039 0.79888 -0.00846 0.09225 0.12877 1.17435 0.81411 0.75152 0.51986 0.94088 0.86272 0.82543 0.11339 0.13935 0.18145 1.17435 0.81413 0.75173 0.53517 0.91318 0.87386 0.84003 0.11886 0.11774 0.18099 1.17439 0.81419 0.75217 0.52616 0.89605 0.87913 0.83623 -0.03699 0.18190 0.20541 1.17442 0.81418 0.75566 0.52458 0.93748 0.85315 0.81197 0.10492 0.08524 0.14530 1.17445 0.81396 0.77023 0.37123 0.84175 0.81571 0.86289 -0.03963 0.08389 0.09621 1.17440 0.81398 0.75745 0.55403 0.90857 0.86006 0.84130 -0.01321 0.17549 0.16652 1.17445 0.81398 0.76698 0.52521 0.89732 0.85185 0.84305 -0.00152 0.13063 0.13583 1.17460 0.81385 0.80409 0.25368 0.79181 0.80533 0.85383 0.11126 0.12608 0.14912 1.17440 0.81407 0.75903 0.53641 0.88917 0.85557 0.86076 0.04187 0.18900 0.17899 1.17465 0.81399 0.80636 0.24002 0.87114 0.80060 0.76870 0.12759 0.12389 0.11826 0.51192 0.23497 0.51048 0.23534 0.51499 0.25431 0.51527 0.25421 0.50780 0.23230 0.50394 0.17998 0.47401 0.14655 0.50917 0.23410 0.46831 0.13544 0.47318 0.14569 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H -0.336152 -0.417475 -0.424753 -0.206524 -0.427868 -0.244902 0.211624 0.161815 -0.323050 -0.320046 -0.228634 -0.206903 0.209302 -0.238596 -0.137777 0.116348 -0.299260 0.154798 0.253108 0.254185 0.230703 0.230524 0.259902 0.316083 0.379434 0.256729 0.396254 0.381130 0.00000 4.50682081e-01 -3.92286772e-01 6.10521250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1455 -0.9971 1.5518 2.1713 -100.1884 -102.1329 -103.8895 9.8877 -1.8488 0.5822 1.8818 -0.0626 -1.8192 9.8877 -1.8488 0.5822 41.0660 -9.1017 11.5967 -0.2830 -3.8861 64.3573 21.5607 -15.6946 -3.5960 0.5341 -5865.0347 -675.8785 -789.8228 366.3705 49.2632 285.8853 36.1270 -257.9213 26.4308 -1474.5333 -1400.1885 -188.1907 -107.6217 -97.9798 71.2794 0 -913.489818 3.306E-9 5.634E-5 1.3990882,-0.0465529,-1.3525354,7.3512282,-1.3745134,0.4328181 C01 [X(C12H10O6)] 0.4506821 -0.3922868 0.6105213 @ 0.000013432 0.000039928 0.000023879 -0.000061522 0.000064589 -0.000057192 0.000001808 0.000001350 0.000052692 0.000155805 -0.000075877 0.000060942 0.000033069 -0.000012595 0.000021966 0.000060609 -0.000042218 0.000011207 0.000020356 -0.000036444 0.000041778 -0.000018740 -0.000057981 0.000089863 0.000003445 0.000005599 -0.000022401 0.000033031 0.000044668 -0.000033530 -0.000037678 0.000031951 -0.000022075 0.000039435 -0.000027329 0.000024978 -0.000041565 -0.000175304 -0.000036147 0.000028961 0.000096022 -0.000020336 -0.000139210 -0.000008340 0.000012518 -0.000094984 0.000154615 -0.000076002 0.000128752 -0.000025114 0.000023367 -0.000199878 0.000110499 -0.000028284 -0.000016416 0.000008440 0.000017043 -0.000003171 -0.000003765 0.000009257 0.000006323 0.000007602 -0.000005590 0.000004932 0.000011090 -0.000004440 0.000008042 0.000001911 -0.000012756 0.000023504 -0.000023577 -0.000017284 0.000040705 -0.000013309 0.000018885 -0.000002532 -0.000022067 -0.000006732 -0.000006481 -0.000028495 -0.000049973 0.000019966 -0.000025848 -0.000015635 240.12479999999988 AuxInfo=1/0/N:12,11,15,10,9,14,17,8,7,13,18,16,2,5,6,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:28OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s13;s14;s3s4s13;s15;s5s6s17;s9;s10;s11;s12;s14;s15;s2;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000179833 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:12,11,15,10,9,14,17,8,7,13,18,16,2,5,6,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:28OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s13;s14;s3s4s13;s15;s5s6s17;s9;s10;s11;s12;s14;s15;s2;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21604.inp" -scrdir="/scratch/" chk=000179833-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179833 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000204 0.000064 0.043702 0.018047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.702118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.4135907582 200 472 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 240.12479999999988 AuxInfo=1/0/N:12,11,15,10,9,14,17,8,7,13,18,16,2,5,6,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:28OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s13;s14;s3s4s13;s15;s5s6s17;s9;s10;s11;s12;s14;s15;s2;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749895 0.000000 3.660854 5.678902 0.000000 2.805964 3.740738 2.326690 0.000000 7.174900 9.764732 6.264599 8.018825 0.000000 6.680604 9.223471 4.661093 6.701350 2.331788 0.000000 1.438887 2.450005 4.177863 2.977243 8.333587 7.738757 0.000000 2.406318 1.393520 5.226509 3.486267 9.566075 8.971441 1.416884 0.000000 2.500240 3.741362 4.281985 3.595708 8.446023 7.810574 1.404885 2.467321 0.000000 3.708526 2.425257 6.179402 4.425340 10.765224 10.128759 2.435313 1.410537 2.842864 0.000000 3.770618 4.229584 5.401624 4.504884 9.789877 9.120109 2.426668 2.836106 1.414475 2.459179 0.000000 4.229864 3.713332 6.247248 4.855297 10.859225 10.188629 2.795666 2.441180 2.448989 1.412762 1.415581 0.000000 1.410352 3.966596 2.416850 2.432393 6.133191 5.374482 2.446469 3.598374 3.015783 4.809698 4.391525 5.120376 0.000000 2.371574 5.043746 2.952479 3.692215 4.832932 4.392640 3.549694 4.749459 3.948197 5.973128 5.361744 6.219378 1.377011 0.000000 3.761543 6.377830 2.916386 4.403040 3.659055 2.945900 4.879030 6.101653 5.115941 7.298565 6.500669 7.461815 2.537114 1.447653 0.000000 2.441546 4.282391 1.398345 1.252113 6.828703 5.567603 2.966152 3.903965 3.401991 4.955883 4.567453 5.223781 1.497118 2.590553 3.199747 0.000000 4.822701 7.443351 4.233426 5.762397 2.370347 2.449870 5.985036 7.210642 6.181029 8.417706 7.559838 8.562884 3.766508 2.466263 1.374027 4.568754 0.000000 6.187708 8.788107 4.892859 6.728889 1.407052 1.256918 7.316797 8.557135 7.434183 9.747953 8.783737 9.841847 5.014134 3.821503 2.477842 5.542578 1.474937 0.000000 2.753467 4.620839 3.878236 3.835880 7.633348 7.014256 2.172579 3.454939 1.095561 3.938161 2.190783 3.449134 2.816497 3.470618 4.465320 3.299922 5.456745 6.641665 0.000000 4.564568 2.637762 7.069316 5.128713 11.708950 11.074959 3.421255 2.159705 3.936496 1.093812 3.458827 2.194446 5.718997 6.896627 8.235233 5.806825 9.355761 10.695639 5.031710 0.000000 4.667868 5.324013 5.851507 5.269116 10.093810 9.412139 3.420125 3.930538 2.175909 3.450504 1.094438 2.184033 5.105072 5.956078 6.967694 5.231131 7.968492 9.112521 2.522588 4.366425 0.000000 5.324332 4.592043 7.193301 5.795824 11.882327 11.193208 3.890668 3.429495 3.440918 2.170018 2.179118 1.095005 6.197279 7.291282 8.510774 6.228253 9.606549 10.867810 4.356411 2.523242 2.515491 0.000000 2.484206 5.050419 4.029804 4.498461 4.899727 4.969857 3.678498 4.807333 4.126880 6.030223 5.508746 6.315827 2.090297 1.098848 2.183745 3.517407 2.685622 4.156750 3.705074 6.925882 6.121410 7.381135 0.000000 4.209621 6.702205 2.236217 4.118121 4.044021 2.640239 5.201760 6.399880 5.374424 7.545426 6.699576 7.667484 2.830505 2.200694 1.094735 2.943708 2.130772 2.676466 4.726022 8.475805 7.124150 8.688444 3.149713 0.000000 2.222971 0.993113 5.138685 3.356163 8.942409 8.421310 2.472324 1.958181 3.871851 3.243044 4.651246 4.397491 3.335522 4.323586 5.613785 3.752215 6.650476 7.976042 4.573798 3.599936 5.728170 5.363499 4.350677 5.961104 0.000000 4.917372 7.484085 5.067699 6.339346 2.488355 3.371545 6.098471 7.284945 6.330076 8.493235 7.696715 8.666420 4.118070 2.741242 2.167865 5.181245 1.095433 2.198430 5.640433 9.412306 8.122265 9.707318 2.497617 3.121822 6.704469 0.000000 4.389936 6.068911 0.995574 2.403024 7.013803 5.203742 4.748327 5.644723 4.835342 6.491005 5.796404 6.550830 3.273535 3.925252 3.830459 1.964204 5.108630 5.615409 4.533856 7.313878 6.214034 7.426605 5.000869 3.019906 5.591443 5.995674 0.000000 8.053954 10.642348 6.815059 8.691628 0.995182 2.401400 9.198438 10.441043 9.276610 11.633702 10.607233 11.702607 6.945610 5.692507 4.422428 7.511722 3.233408 1.970212 8.436411 12.583811 10.873970 12.717477 5.843949 4.622867 9.810715 3.473815 7.479558 0.000000 C12H10O6 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 0 240.12479999999988 AuxInfo=1/0/N:12,11,15,10,9,14,17,8,7,13,18,16,2,5,6,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:28OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s13;s14;s3s4s13;s15;s5s6s17;s9;s10;s11;s12;s14;s15;s2;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9860330 0.1588457 0.1561706 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= 8256 NPrTT= 43186 LenC2= 6971 LenP2D= 22888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.79D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -913.095884193387 -913.204052038543 -0.108167845156 -913.292222676467 -0.088170637924 -912.496330094746 0.795892581721 -913.425304789019 -0.928974694273 -913.469190750840 -0.043885961822 -913.489252242478 -0.020061491638 -913.489687923337 -0.000435680859 -913.489810872827 -0.000122949489 -913.489829538864 -0.000018666037 -913.489821992382 0.000007546482 -913.489819057334 0.000002935048 -913.489822546133 -0.000003488799 -913.489822550690 -0.000000004557 -913.489822587633 -0.000000036943 -913.489822598950 -0.000000011317 -913.489822600132 -0.000000001182 -913.489822600226 -0.000000000094 -913.489822600253 -0.000000000027 -913.489822600 19 9.093500784241e+02 -4.561456026619e+03 1.527202534836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083758. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 1.36D+03 2.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 4.28D+02 3.74D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.48D+00 1.21D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.53D-03 4.58D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 3.21D-07 5.44D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 2.26D-11 4.61D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 3.82D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.980 24.558 111.884 0.399 1.665 118.936 660.192 99.520 221.171 -30.078 0.601 246.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1518.600S Sat Oct 7 04:06:25 2017 -18.83704 -18.83469 -18.81683 -18.79438 -18.79275 -18.77122 -10.06750 -10.04511 -10.01346 -9.97797 -9.97607 -9.95366 -9.94697 -9.94188 -9.92265 -9.91471 -9.91334 -9.91218 -1.04538 -1.01985 -1.01384 -0.97365 -0.96186 -0.93997 -0.79170 -0.77507 -0.73259 -0.68864 -0.68012 -0.65546 -0.61747 -0.58614 -0.56152 -0.54589 -0.52778 -0.50915 -0.49671 -0.48555 -0.44478 -0.44397 -0.43556 -0.42708 -0.41912 -0.41577 -0.40559 -0.40301 -0.39902 -0.38584 -0.37710 -0.36729 -0.34817 -0.34263 -0.33819 -0.33681 -0.32611 -0.31015 -0.30233 -0.30148 -0.29448 -0.28057 -0.26277 -0.24153 -0.24102 -0.22495 -0.19948 -0.14118 -0.07548 -0.04592 -0.03300 -0.00795 0.01388 0.02358 0.02870 0.03530 0.08017 0.08516 0.09720 0.10348 0.11474 0.11914 0.12890 0.13115 0.13845 0.14935 0.15176 0.15760 0.17433 0.18803 0.20227 0.21790 0.22686 0.22862 0.23808 0.24987 0.25617 0.26130 0.26631 0.27067 0.28196 0.29123 0.29363 0.31356 0.31870 0.33131 0.33455 0.34492 0.34889 0.35582 0.36246 0.36582 0.37289 0.37362 0.38329 0.38965 0.39495 0.39983 0.40911 0.41507 0.41730 0.42886 0.44093 0.45285 0.46279 0.46953 0.48013 0.48592 0.50877 0.51581 0.52461 0.55663 0.57370 0.58881 0.58938 0.60589 0.61159 0.61566 0.62432 0.63822 0.65023 0.67564 0.68097 0.69932 0.71378 0.72206 0.73970 0.75672 0.76920 0.77597 0.78413 0.80133 0.82204 0.83227 0.87859 0.88322 0.89693 0.91181 0.91616 0.93371 0.93856 0.96843 0.97173 0.98309 0.99797 1.02403 1.03735 1.05034 1.08063 1.11084 1.12737 1.18379 1.19780 1.26666 1.28473 1.32941 1.39387 1.44929 1.55123 1.58557 1.68544 1.69923 1.73093 1.77730 22.22813 22.28769 22.39935 22.49434 22.49587 22.52013 22.57142 22.62592 22.64928 22.67573 22.71905 22.75944 41.42956 41.44689 41.50893 41.52432 41.52692 41.54686 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H -0.336091 -0.417456 -0.424811 -0.206488 -0.427869 -0.244892 0.211427 0.161846 -0.323000 -0.319978 -0.228592 -0.206934 0.209253 -0.238543 -0.137711 0.116354 -0.299236 0.154772 0.253065 0.254170 0.230676 0.230537 0.259882 0.316019 0.379430 0.256778 0.396268 0.381125 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 O O O O O O C C C C C C C C C C C C -0.336091 -0.038027 -0.028543 -0.206488 -0.046745 -0.244892 0.211427 0.161846 -0.069935 -0.065808 0.002084 0.023603 0.209253 0.021339 0.178308 0.116354 -0.042458 0.154772 0.00000 -5.22122579e-01 -3.30249513e-01 5.90061312e-01 3.27979550e+02 2.45578514e+01 1.11883538e+02 3.99326023e-01 1.66534440e+00 1.18935527e+02 -5.2763 -0.0003 0.0005 0.0007 4.0620 8.9243 18.2849 25.3163 44.9402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2644 25.2666 44.9325 52.1755 67.2044 83.0380 107.1249 162.8779 167.9235 194.8641 215.5453 265.2046 281.2358 308.3607 323.3308 383.1687 391.6884 434.9960 443.5943 466.1432 486.0031 499.3789 546.3879 551.0852 579.9476 591.9440 602.6717 622.4239 632.9029 690.5969 702.4525 726.0518 746.1610 753.7204 778.3583 831.4084 845.8720 873.5929 925.5301 929.4923 933.3801 968.7281 1020.9420 1024.9403 1029.5295 1046.6200 1076.2860 1129.5650 1157.5469 1166.5523 1175.8988 1194.2687 1225.9254 1250.5985 1260.1584 1292.8022 1311.6183 1321.0797 1372.4270 1403.7813 1452.4809 1479.5460 1587.4544 1608.7346 1612.7614 1618.8604 1629.4611 1644.4341 3116.7035 3137.0421 3146.5096 3153.5023 3165.0272 3167.1310 3178.5419 3518.5585 3525.6122 3531.9401 6.3707 6.9554 7.6952 8.1998 10.0128 7.2807 5.9842 4.9521 8.1540 2.9720 6.2400 5.5929 5.4358 5.9006 3.4718 5.1041 5.2044 3.4202 2.1794 1.5830 4.5112 4.8847 4.2774 5.8518 3.2819 1.3463 1.6595 4.9220 4.2158 3.6401 4.5114 5.3516 3.2085 1.6143 5.6249 6.2062 1.3882 1.5935 1.3889 3.5572 1.9794 1.3033 2.4861 1.1468 2.9088 2.1194 2.4898 2.0639 2.4949 1.1005 1.4398 2.3902 1.4762 2.1821 1.5678 1.4829 1.6530 2.2509 2.3250 5.6081 2.4220 3.1028 7.6305 6.6330 7.1801 7.5548 8.8210 6.4072 1.0899 1.0861 1.0905 1.0954 1.0952 1.0881 1.0993 1.0643 1.0641 1.0647 0.0013 0.0026 0.0092 0.0132 0.0266 0.0296 0.0405 0.0774 0.1355 0.0665 0.1708 0.2318 0.2533 0.3306 0.2138 0.4415 0.4704 0.3813 0.2527 0.2027 0.6278 0.7177 0.7524 1.0471 0.6504 0.2779 0.3551 1.1235 0.9950 1.0228 1.3116 1.6621 1.0525 0.5403 2.0078 2.5276 0.5852 0.7165 0.7010 1.8107 1.0160 0.7206 1.5267 0.7098 1.8165 1.3679 1.6993 1.5515 1.9696 0.8824 1.1730 2.0086 1.3072 2.0107 1.4668 1.4603 1.6755 2.3146 2.5802 6.5113 3.0105 4.0019 11.3294 10.1141 11.0032 11.6652 13.7993 10.2082 6.2378 6.2972 6.3614 6.4184 6.4638 6.4308 6.5435 7.7630 7.7931 7.8257 0.2362 0.6044 0.3297 1.8957 1.3783 1.5238 0.9409 1.3535 3.0543 0.2554 0.9382 1.5914 4.3713 2.3543 5.2434 24.8801 15.5566 8.2447 61.9222 73.7043 50.7482 21.4103 6.8075 28.7463 2.7534 112.2455 114.7003 15.7660 8.8005 51.0836 3.1185 62.5366 49.0533 87.7114 10.8659 17.7651 0.9644 3.5392 3.3149 25.0661 16.8776 0.1516 69.1306 68.4435 187.0975 684.7361 30.3615 88.8299 177.6276 9.3502 203.1472 92.8013 37.4557 46.1546 8.1781 47.7778 121.7492 214.1319 8.6186 15.1955 9.6214 133.1578 75.2184 19.8611 29.0358 343.1057 391.4231 43.5867 6.2747 0.6734 12.1338 4.8078 13.7139 5.2676 14.0762 49.2483 70.3019 66.4208 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 -0.07 0.08 0.27 0.09 0.02 0.06 -0.19 0.04 -0.02 -0.16 0.03 -0.03 0.18 0.03 0.01 0.05 -0.02 -0.04 -0.02 0.01 0.10 0.06 -0.09 -0.19 -0.04 -0.02 0.07 0.13 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