Gaussian 09 GINC-KIMIK2199 CBGUSER 000000550 EM64L-G09RevD.01 17-Apr-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 208.08139999999992 0 1 AuxInfo=1/0/N:10,13,9,8,14,12,11,15,5,2,4,1,3,6,7/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1,13.1,15.1/rA:23OOO1O1O1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s8;s8;s1s3s8;s2s4s9;s10;s5s13;s6s7s14;s8;s9;s9;s10;s13;s1;s2;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-156240.inp" -scrdir="/scratch/" chk=000000550.chk nprocshared=24 mem=100GB #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 000000550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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 1 1 2 2 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 13 13 14 11 21 12 22 11 12 14 15 23 15 9 10 11 16 12 17 18 13 19 14 20 15 1.3561 0.981 1.3594 0.9809 1.2261 1.2229 1.2212 1.3422 0.9809 1.2144 1.5361 1.5063 1.52 1.0993 1.5151 1.0974 1.0959 1.3401 1.088 1.4824 1.0837 1.5131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 15 9 9 9 10 10 11 8 8 8 12 12 17 8 8 13 1 1 3 2 2 4 10 10 14 5 5 13 6 6 7 1 2 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 21 22 23 10 11 16 11 16 16 12 17 18 17 18 18 13 19 19 3 8 8 4 9 9 14 20 20 13 15 15 7 14 14 111.9121 111.8462 112.2244 113.0073 112.4738 108.5128 107.7685 108.4516 106.3514 112.9204 109.3264 110.39 108.7495 107.8279 107.4636 123.235 116.6904 120.0688 122.581 114.1989 123.1776 122.9672 111.32 125.7112 120.0613 121.1738 118.7644 124.4023 119.1381 116.4582 126.627 109.8644 123.5085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 23 23 10 10 10 11 11 11 16 16 16 9 9 11 11 16 16 9 9 10 10 16 16 8 8 17 17 18 18 8 8 19 19 10 10 20 20 5 5 13 13 1 1 2 2 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 12 12 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 8 4 9 7 14 12 17 18 12 17 18 12 17 18 13 19 13 19 13 19 1 3 1 3 1 3 2 4 2 4 2 4 14 20 14 20 5 15 5 15 6 7 6 7 -0.8545 -178.5527 0.1291 179.7078 0.0509 179.943 61.2775 -59.9286 -177.9394 -176.4158 62.3781 -55.6326 -59.0409 179.753 61.7422 -120.9242 58.2035 114.1739 -66.6985 -0.5708 178.5568 85.2665 -92.4163 -149.5129 32.8044 -33.3842 148.933 -152.6515 26.9133 -31.1189 148.4458 85.1171 -95.3182 179.8735 -0.3891 0.7741 -179.4885 -0.2614 -179.822 179.9949 0.4343 -0.0018 179.8943 179.5831 -0.5208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5011 LenP2D= 16955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.93D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00150 0.00386 0.00475 0.00595 0.00969 0.01652 0.02030 0.02227 0.02256 0.02451 0.02850 0.03571 0.03806 0.04238 0.04603 0.04687 0.05124 0.05398 0.05844 0.06202 0.09165 0.12996 0.13953 0.15763 0.15976 0.16022 0.16229 0.17176 0.18478 0.21623 0.22108 0.22682 0.23827 0.24903 0.24998 0.25089 0.25374 0.25712 0.25932 0.27565 0.27917 0.30499 0.31047 0.31457 0.32755 0.33839 0.34096 0.34262 0.34522 0.35239 0.35883 0.45108 0.50923 0.51212 0.51483 0.53054 0.56196 0.57463 0.85864 0.90900 0.94178 0.96319 RFO step: Lambda=-4.46369311D-08. 1 2 0.00129535 0.00000064 0.00000046 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65006 1.88083 2.63933 1.88220 2.35713 2.36173 2.38118 2.61575 1.88305 2.36765 2.95190 2.85823 2.88798 2.09263 2.86949 2.08529 2.09117 2.57693 2.07836 2.80254 2.06961 2.92586 1.91240 1.91267 1.91276 1.94284 1.92319 1.86038 1.93231 1.92554 1.87716 1.94403 1.95329 1.90729 1.90951 1.87519 1.87146 2.16470 2.04339 2.07493 2.13555 1.93168 2.21587 2.14048 1.93367 2.20862 2.10463 2.12961 2.04895 2.18409 2.11076 1.98833 2.15769 1.95944 2.16606 -0.02027 3.10834 0.01135 -3.10083 -0.00490 3.13489 1.32994 -0.81388 -2.88410 -2.80244 1.33692 -0.73330 -0.77061 -2.91443 1.29854 -1.67404 1.44710 2.46356 -0.69847 0.38765 -2.77439 1.00439 -2.15093 -3.12186 0.00601 -1.01693 2.11094 -2.81558 0.35685 -0.64685 2.52558 1.37933 -1.73143 3.09985 -0.04391 -0.02096 3.11847 -0.05683 3.08270 3.08683 -0.05682 -0.02940 3.11038 3.11416 -0.02925 -0.00009 0.00000 -0.00002 0.00001 0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00010 -0.00001 -0.00005 -0.00001 0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00005 -0.00001 0.00006 -0.00003 0.00004 0.00009 -0.00004 -0.00009 0.00002 -0.00003 0.00006 0.00008 0.00004 0.00001 -0.00002 0.00005 -0.00007 -0.00002 -0.00001 -0.00006 0.00008 0.00003 -0.00003 0.00000 0.00007 -0.00005 -0.00001 -0.00004 -0.00003 0.00007 -0.00001 0.00005 -0.00005 0.00006 -0.00003 -0.00003 0.00005 0.00008 0.00006 -0.00004 -0.00008 0.00011 -0.00005 -0.00016 -0.00012 -0.00018 -0.00028 -0.00025 -0.00012 -0.00022 -0.00019 0.00038 0.00047 0.00054 0.00064 0.00042 0.00051 -0.00031 -0.00027 -0.00044 -0.00040 -0.00033 -0.00029 0.00018 0.00008 0.00026 0.00016 0.00023 0.00012 -0.00001 0.00004 -0.00011 -0.00006 0.00012 0.00016 0.00007 0.00011 -0.00013 0.00006 -0.00017 0.00002 -0.00010 0.00003 -0.00002 0.00003 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00010 0.00003 0.00003 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00005 0.00002 0.00005 0.00012 0.00005 -0.00009 0.00000 0.00010 -0.00014 0.00014 -0.00004 -0.00006 -0.00011 0.00008 -0.00013 0.00006 0.00001 0.00010 -0.00002 0.00000 0.00002 -0.00010 0.00016 -0.00006 -0.00005 0.00017 -0.00012 0.00007 0.00002 -0.00009 0.00006 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00006 -0.00015 0.00003 0.00013 -0.00014 0.00004 -0.00078 -0.00084 -0.00092 -0.00053 -0.00059 -0.00068 -0.00064 -0.00069 -0.00078 0.00039 0.00038 0.00017 0.00015 0.00019 0.00017 -0.00072 -0.00082 -0.00055 -0.00065 -0.00057 -0.00066 0.00136 0.00147 0.00143 0.00153 0.00159 0.00169 -0.00001 -0.00023 0.00001 -0.00021 -0.00011 0.00005 0.00010 0.00025 -0.00017 0.00002 -0.00032 -0.00013 -0.00020 0.00002 -0.00007 0.00001 0.00013 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00009 0.00008 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00011 0.00009 0.00009 0.00000 -0.00003 0.00001 -0.00013 0.00011 0.00002 0.00002 -0.00006 0.00008 -0.00016 0.00011 -0.00006 0.00008 -0.00003 -0.00007 0.00010 -0.00006 0.00013 -0.00006 0.00002 0.00012 -0.00014 0.00003 0.00000 -0.00003 0.00005 0.00004 -0.00009 0.00008 -0.00004 -0.00004 -0.00002 -0.00007 0.00009 0.00009 -0.00022 0.00015 -0.00083 -0.00099 -0.00105 -0.00071 -0.00087 -0.00092 -0.00076 -0.00091 -0.00097 0.00077 0.00085 0.00071 0.00079 0.00060 0.00068 -0.00103 -0.00109 -0.00099 -0.00105 -0.00090 -0.00095 0.00155 0.00155 0.00169 0.00169 0.00181 0.00181 -0.00002 -0.00019 -0.00010 -0.00027 0.00001 0.00020 0.00017 0.00036 -0.00030 0.00007 -0.00049 -0.00012 2.64987 1.88085 2.63926 1.88222 2.35726 2.36177 2.38118 2.61572 1.88304 2.36765 2.95198 2.85830 2.88798 2.09264 2.86952 2.08526 2.09121 2.57694 2.07835 2.80253 2.06962 2.92597 1.91249 1.91276 1.91276 1.94281 1.92320 1.86025 1.93242 1.92555 1.87718 1.94396 1.95338 1.90713 1.90962 1.87513 1.87155 2.16467 2.04332 2.07502 2.13549 1.93180 2.21581 2.14049 1.93378 2.20848 2.10465 2.12961 2.04892 2.18415 2.11080 1.98824 2.15776 1.95940 2.16602 -0.02029 3.10827 0.01144 -3.10073 -0.00512 3.13504 1.32911 -0.81487 -2.88514 -2.80316 1.33605 -0.73422 -0.77137 -2.91535 1.29757 -1.67327 1.44796 2.46427 -0.69769 0.38825 -2.77370 1.00336 -2.15201 -3.12285 0.00496 -1.01782 2.10999 -2.81403 0.35840 -0.64516 2.52727 1.38114 -1.72962 3.09983 -0.04410 -0.02106 3.11820 -0.05683 3.08291 3.08699 -0.05646 -0.02970 3.11045 3.11366 -0.02937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.006515 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.304687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 13 13 14 11 21 12 22 11 12 14 15 23 15 9 10 11 16 12 17 18 13 19 14 20 15 1.4024 0.9953 1.3967 0.996 1.2473 1.2498 1.2601 1.3842 0.9965 1.2529 1.5621 1.5125 1.5283 1.1074 1.5185 1.1035 1.1066 1.3637 1.0998 1.483 1.0952 1.5483 -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 = 0.0|-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 11 12 15 9 9 9 10 10 11 8 8 8 12 12 17 8 8 13 1 1 3 2 2 4 10 10 14 5 5 13 6 6 7 1 2 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 21 22 23 10 11 16 11 16 16 12 17 18 17 18 18 13 19 19 3 8 8 4 9 9 14 20 20 13 15 15 7 14 14 109.5722 109.588 109.5933 111.3168 110.1908 106.5919 110.7131 110.3251 107.5535 111.3847 111.9156 109.2795 109.4068 107.4407 107.2268 124.028 117.0773 118.8845 122.3581 110.6768 126.9603 122.6402 110.7909 126.5446 120.5862 122.0176 117.3961 125.1393 120.9377 113.9229 123.6263 112.2676 124.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 23 23 10 10 10 11 11 11 16 16 16 9 9 11 11 16 16 9 9 10 10 16 16 8 8 17 17 18 18 8 8 19 19 10 10 20 20 5 5 13 1 1 2 2 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 11 11 12 12 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 8 4 9 7 14 12 17 18 12 17 18 12 17 18 13 19 13 19 13 19 1 3 1 3 1 3 2 4 2 4 2 4 14 20 14 20 5 15 5 15 6 7 6 -1.1614 178.0946 0.6502 -177.6642 -0.2809 179.6158 76.2002 -46.6318 -165.2465 -160.5683 76.5998 -42.0149 -44.1527 -166.9847 74.4006 -95.9157 82.913 141.1518 -40.0196 22.2107 -158.9606 57.5475 -123.239 -178.8693 0.3442 -58.2655 120.948 -161.3206 20.4461 -37.0617 144.7051 79.0296 -99.2037 177.6082 -2.5158 -1.2007 178.6753 -3.2562 176.6258 176.8622 -3.2558 -1.6845 178.2115 178.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.08139999999992 AuxInfo=1/0/N:10,13,9,8,14,12,11,15,5,2,4,1,3,6,7/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1,13.1,15.1/rA:23OOO1O1O1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s8;s8;s1s3s8;s2s4s9;s10;s5s13;s6s7s14;s8;s9;s9;s10;s13;s1;s2;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.567153 0.000000 2.265641 5.488813 0.000000 4.931321 2.269927 5.276499 0.000000 6.259935 5.860991 4.847969 5.169222 0.000000 7.969114 7.635286 6.961903 6.398019 2.571204 0.000000 6.830808 7.026786 6.475940 5.253876 3.469972 2.284911 0.000000 2.416504 3.686101 2.419425 2.911135 4.354028 6.169694 5.213965 0.000000 3.216684 2.375093 3.302866 2.440039 5.149113 7.101026 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2.636991 4.375236 2.586943 5.039627 4.860772 2.238682 3.063736 1.099819 2.716524 3.934700 2.125573 2.668141 4.187930 3.112051 2.873331 3.945314 0.000000 5.042345 4.518839 4.663380 2.800966 3.371104 4.018482 2.467494 2.809944 3.629489 2.154664 4.108788 3.364376 1.095189 2.212140 2.652910 2.530363 4.160229 4.536989 3.115451 0.000000 0.995290 6.053529 2.406236 5.598585 7.126043 9.234150 8.240264 3.283512 3.810324 4.467025 1.972900 5.112715 5.628539 6.855015 8.095032 3.539990 4.256533 3.299217 4.634651 5.881386 0.000000 5.945602 0.996018 6.788200 2.407400 6.561394 7.554829 6.360749 4.489328 3.272431 4.900597 5.764442 1.968628 4.994415 5.924255 6.503765 4.555959 3.470823 3.651562 5.530987 4.762874 6.892480 0.000000 9.304645 8.050581 8.147058 6.876896 3.719267 0.996465 2.414446 7.032051 7.746987 5.726040 8.101729 7.372828 4.491503 3.307217 1.958063 7.024094 7.833421 8.803775 5.957841 4.558739 10.011894 8.054210 0.000000 0.7395116 0.3125451 0.2473514 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5019 LenP2D= 16877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -834.805566584740 -834.922166722054 -0.116600137314 -835.051989088335 -0.129822366281 -834.193147548715 0.858841539620 -835.141258448547 -0.948110899832 -835.215292577603 -0.074034129056 -835.223166797163 -0.007874219559 -835.223433137600 -0.000266340437 -835.223517327480 -0.000084189880 -835.223526031277 -0.000008703797 -835.223582910024 -0.000056878748 -835.223582578999 0.000000331026 -835.223583095236 -0.000000516237 -835.223583115351 -0.000000020115 -835.223583127191 -0.000000011840 -835.223583128657 -0.000000001466 -835.223583128751 -0.000000000094 -835.223583128748 0.000000000004 -835.223583128778 -0.000000000031 -835.223583129 19 8.326828845938e+02 -3.886637420303e+03 1.256124504484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98505483. IVT= 106244 IEndB= 106244 NGot= 13421772800 MDV= 13325595966 LenX= 13325595966 LenY= 13325567969 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.14171130e-01 2.85579838e-01 -5.06139598e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011376782 0.008397484 -0.028243757 -0.016720707 0.005104535 0.022920622 0.007146511 -0.025841652 0.032080596 0.025363912 0.011309757 -0.032782744 -0.000154824 -0.005659218 0.059732809 0.023039069 0.000602803 0.020078888 0.004302211 0.005977911 -0.060057017 0.008592948 -0.002585006 -0.021072009 -0.002390721 -0.002653550 0.010711987 -0.017233235 0.002506228 0.007295453 0.000339667 0.023392595 0.004780035 -0.008588529 -0.023873163 0.009289427 0.016009212 0.001005980 -0.006025771 -0.015183970 0.002815334 -0.037195970 -0.018509874 -0.004990476 0.027956261 -0.000433173 0.003434669 -0.004385346 -0.003252153 0.001222824 0.004556212 -0.006226059 -0.001329004 -0.002969097 0.001545457 -0.002166597 0.007527357 0.002492180 0.001671515 -0.007466264 -0.003262084 -0.010920576 0.003354896 0.004025954 0.010860941 -0.003430342 0.010474990 0.001716667 -0.006656225 0.060057017 0.016887294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.240701829251 -835.240747167938 -0.000045338687 -835.240747284753 -0.000000116815 -835.240747333795 -0.000000049042 -835.240747575003 -0.000000241208 -835.240747580332 -0.000000005329 -835.240747580757 -0.000000000426 -835.240747580925 -0.000000000168 -835.240747580960 -0.000000000035 -835.240747581 9 8.316771428469e+02 -3.862073144329e+03 1.244451644483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98505483. IVT= 106244 IEndB= 106244 NGot= 13421772800 MDV= 13325595966 LenX= 13325595966 LenY= 13325567969 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= 13861 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 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 -18.833751 -18.831879 -18.830182 -18.791459 -18.790847 -18.789591 -18.781851 -10.062380 -10.061724 -10.055655 -10.016389 -9.961271 -9.950454 -9.947835 -9.930007 -1.040809 -1.040208 -1.039138 -0.973913 -0.961497 -0.959616 -0.958884 -0.788548 -0.729495 -0.681948 -0.652482 -0.601759 -0.578920 -0.547550 -0.513387 -0.485127 -0.468198 -0.451101 -0.446674 -0.437499 -0.432129 -0.425218 -0.425079 -0.417437 -0.401706 -0.395834 -0.367001 -0.365453 -0.361121 -0.355936 -0.352701 -0.348838 -0.333145 -0.299675 -0.297592 -0.295476 -0.273942 -0.262831 -0.257515 -0.255628 -0.219077 -0.142979 -0.080604 -0.068740 -0.062293 0.017576 0.022660 0.024200 0.028148 0.080053 0.094298 0.098883 0.109585 0.127501 0.130492 0.134751 0.147195 0.163589 0.166805 0.174281 0.191513 0.200041 0.216100 0.230623 0.237709 0.242004 0.261752 0.270757 0.282440 0.295548 0.300378 0.308405 0.322214 0.338547 0.343267 0.351319 0.365112 0.378241 0.382744 0.400551 0.421911 0.430437 0.444108 0.445781 0.455794 0.468658 0.482200 0.499981 0.512837 0.523711 0.536248 0.570362 0.583072 0.583516 0.602041 0.603111 0.622908 0.634757 0.662399 0.676722 0.703256 0.712932 0.716706 0.731785 0.748681 0.767528 0.782442 0.784286 0.795128 0.808262 0.812825 0.831531 0.849782 0.862196 0.872548 0.896536 0.923034 0.945495 0.974402 0.978344 1.010532 1.028611 1.043378 1.059981 1.202419 1.247595 1.289379 1.377972 1.385969 1.549984 1.562718 1.576350 1.635419 1.663757 1.685908 1.701557 22.280001 22.353500 22.423995 22.452426 22.524255 22.586258 22.635367 22.720375 41.431344 41.437497 41.442724 41.500420 41.505326 41.514270 41.518529 29.116047 29.115945 29.115691 29.116896 29.117025 29.117022 29.116858 15.956924 15.958002 15.956300 15.955838 15.955986 15.955498 15.955041 15.953541 2.509093 2.510679 2.516780 2.675384 2.855800 2.852624 2.853986 1.501854 1.651851 1.700153 1.807407 1.825364 1.908400 1.823784 1.203030 1.693476 1.377141 1.526942 2.051864 2.105592 2.540330 1.837003 1.690830 1.754707 1.898589 1.917598 1.672020 1.775895 2.123039 1.809845 2.204247 2.250287 1.449637 2.407100 2.391826 2.417942 2.404159 1.551522 2.453430 2.384842 2.489909 2.033427 2.269705 2.336000 1.937721 1.633108 1.605159 1.609194 2.096586 1.454553 1.402602 1.425215 1.615549 2.446616 2.418875 2.247873 1.672475 2.041087 1.645959 1.744761 1.838721 1.680550 2.010817 1.901809 1.505183 1.458164 1.666445 1.824986 1.624636 1.559776 1.781094 1.573100 1.791226 1.620489 1.683555 1.955680 1.839493 1.909109 2.090861 2.050002 2.156292 1.874606 2.351475 2.244121 3.214799 2.723945 2.031332 2.111349 2.335482 2.579027 2.621169 2.868794 2.613320 2.716121 2.433373 2.339413 2.658030 2.505682 2.555671 2.237735 2.423113 2.673828 2.722487 2.702815 2.713913 2.706479 2.827178 2.686520 2.609285 2.693641 2.781923 2.705045 2.980649 2.976110 3.031327 2.759906 2.816593 2.794421 2.686859 2.815378 2.863695 2.843194 2.707464 2.809903 2.755956 2.823656 2.866375 2.962719 2.951763 4.862197 4.841253 4.859031 5.099487 5.174084 5.192826 5.133192 57.412490 57.408338 57.402475 57.397724 57.391435 57.394450 57.381943 57.399589 105.854857 105.853975 105.853441 105.843931 105.842707 105.842171 105.842980 8.316771428469D+02 PT2430.800S 2017-04-17T08:26:44.000+02:00 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 O O O O O O O C C C C C C C C H H H H H H H H -0.391518 -0.393538 -0.204337 -0.210009 -0.135335 -0.363223 -0.193538 -0.254001 -0.527603 -0.096221 0.152013 0.189766 -0.298161 0.049169 0.113524 0.277509 0.264354 0.277963 0.298906 0.281171 0.389458 0.386131 0.387519 0.00000 -18.78959 -18.78185 -10.06238 -10.06172 -10.05566 -10.01639 -9.96127 -9.95045 -9.94783 -9.93001 -1.04081 -1.04021 -1.03914 -0.97391 -0.96150 -0.95962 -0.95888 -0.78855 -0.72949 -0.68195 -0.65248 -0.60176 -0.57892 -0.54755 -0.51339 -0.48513 -0.46820 -0.45110 -0.44667 -0.43750 -0.43213 -0.42522 -0.42508 -0.41744 -0.40171 -0.39583 -0.36700 -0.36545 -0.36112 -0.35594 -0.35270 -0.34884 -0.33315 -0.29967 -0.29759 -0.29548 -0.27394 -0.26283 -0.25752 -0.25563 -0.21908 -0.14298 -0.08060 -0.06874 -0.06229 0.01758 0.02266 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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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13236 0.85938 0.95322 0.88975 1.05782 1.15338 1.23555 0.28607 0.37334 0.48044 1.13237 0.85935 0.95608 0.88745 1.24405 0.99460 1.20509 0.48304 0.20444 0.43843 1.13256 0.85913 0.98038 0.85089 1.23398 1.10650 1.03041 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0.50552 0.22330 0.50063 0.20150 0.50587 0.20095 0.50501 0.19863 0.47029 0.13980 0.47105 0.14352 0.47145 0.14173 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 O O O O O O O C C C C C C C C H H H H H H H H -0.421324 -0.404928 -0.202800 -0.234197 -0.158213 -0.375759 -0.214757 -0.252178 -0.520685 -0.093495 0.144011 0.211035 -0.284640 0.066594 0.118708 0.301871 0.271183 0.297866 0.293186 0.296355 0.389912 0.385438 0.386817 0.00000 -1.18124598e+00 6.88935586e-01 -3.46474736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0024 1.7511 -0.8807 3.5856 -66.2290 -81.7781 -97.2894 7.0968 -3.6744 8.5491 15.5365 -0.0126 -15.5239 7.0968 -3.6744 8.5491 54.4815 64.4936 6.8398 -26.8178 -7.4077 -25.4781 -19.1203 -8.5035 -10.1309 6.1738 -2557.1513 -1118.8866 -414.5824 203.8734 -146.9259 -150.3107 111.7091 -79.2558 81.6993 -640.8401 -748.6856 -315.8594 64.1193 32.3846 -27.0699 0 -835.2407476 7.575E-9 2.795E-5 11.5510126,-0.00939,-11.5416226,5.2763148,-2.7318523,6.3560361 C01 [X(C8H8O7)] -1.181246 0.6889356 -0.3464747 @ 0.000082805 0.000002988 0.000038065 0.000022024 -0.000013659 0.000003633 0.000014751 -0.000065484 0.000017521 0.000015990 -0.000000794 -0.000024229 0.000009227 0.000006684 -0.000017915 -0.000013570 0.000006028 0.000004725 -0.000009423 0.000025486 -0.000016698 0.000041549 -0.000018667 -0.000008278 -0.000008309 0.000001457 0.000027421 0.000004644 0.000014570 0.000004545 -0.000110987 0.000066141 -0.000059069 -0.000034888 0.000022116 0.000063661 -0.000008150 0.000016724 0.000015164 -0.000038777 -0.000033742 0.000013758 0.000044425 -0.000031225 -0.000007218 -0.000011088 0.000012013 0.000002817 -0.000002603 -0.000001243 -0.000005697 -0.000001674 -0.000001909 -0.000018186 -0.000002293 -0.000015791 -0.000018514 0.000011294 -0.000000465 -0.000009149 -0.000008618 0.000003695 -0.000007859 0.000003571 0.000007951 0.000012294 0.000000097 -0.000002873 -0.000010794 208.08139999999992 AuxInfo=1/0/N:10,13,9,8,14,12,11,15,5,2,4,1,3,6,7/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1,13.1,15.1/rA:23OOO1O1O1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s8;s8;s1s3s8;s2s4s9;s10;s5s13;s6s7s14;s8;s9;s9;s10;s13;s1;s2;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000000550 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.08139999999992 0 1 AuxInfo=1/0/N:10,13,9,8,14,12,11,15,5,2,4,1,3,6,7/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1,13.1,15.1/rA:23OOO1O1O1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s8;s8;s1s3s8;s2s4s9;s10;s5s13;s6s7s14;s8;s9;s9;s10;s13;s1;s2;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-304.inp" -scrdir="/scratch/" chk=000000550-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.000135 0.000038 0.028609 0.010381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.756865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.7036078548 166 392 166 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 208.08139999999992 AuxInfo=1/0/N:10,13,9,8,14,12,11,15,5,2,4,1,3,6,7/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1,13.1,15.1/rA:23OOO1O1O1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s8;s8;s1s3s8;s2s4s9;s10;s5s13;s6s7s14;s8;s9;s9;s10;s13;s1;s2;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.132755 0.000000 2.322683 5.928862 0.000000 4.604195 2.322836 5.383528 0.000000 6.535558 6.118881 4.997223 5.507530 0.000000 8.548936 7.449099 7.292782 6.395845 2.728197 0.000000 7.455465 6.372085 6.752156 4.771531 3.589963 2.325201 0.000000 2.411564 3.754330 2.486713 2.899726 4.417344 6.279720 5.229287 0.000000 2.893652 2.400425 3.561226 2.475418 5.147446 7.003985 5.979084 1.562076 0.000000 3.738964 4.251194 2.844092 3.416260 2.906380 4.902937 4.232025 1.512509 2.538805 0.000000 1.402354 4.931653 1.247342 4.316368 5.181441 7.299760 6.431300 1.528256 2.534473 2.501670 0.000000 4.137783 1.396674 4.913245 1.249772 5.418164 6.762437 5.483320 2.544720 1.518469 3.184254 3.855935 0.000000 4.857042 4.584617 4.055124 3.337961 2.436869 3.755221 2.870125 2.540789 3.437892 1.363650 3.710468 3.521694 0.000000 6.162426 5.584220 4.962406 4.587863 1.260068 2.436686 2.478403 3.897233 4.695888 2.473261 4.898820 4.737891 1.483039 0.000000 7.362087 6.381834 6.331234 5.112920 2.447652 1.384195 1.252908 5.079152 5.843444 3.816395 6.186219 5.563997 2.541430 1.548298 0.000000 2.633676 3.993866 3.164509 2.518098 4.930717 6.386611 4.967121 1.107373 2.157373 2.162754 2.140714 2.624249 2.694344 4.164401 5.078864 0.000000 3.478119 2.507567 3.697475 3.272687 4.931414 7.021012 6.339496 2.223622 1.103487 2.724297 2.946498 2.153360 3.721086 4.730949 6.005458 3.088082 0.000000 2.427737 2.792500 3.759942 3.031871 6.192412 8.073589 6.946617 2.192288 1.106600 3.472736 2.636052 2.130156 4.434424 5.747447 6.882592 2.579764 1.779194 0.000000 4.066778 4.796788 2.636991 4.375235 2.586943 5.039627 4.860772 2.238682 3.063736 1.099819 2.716524 3.934700 2.125572 2.668141 4.187930 3.112051 2.873330 3.945313 0.000000 5.042345 4.518839 4.663380 2.800965 3.371105 4.018482 2.467494 2.809945 3.629490 2.154664 4.108788 3.364376 1.095189 2.212141 2.652910 2.530363 4.160229 4.536989 3.115451 0.000000 0.995290 6.053529 2.406237 5.598585 7.126043 9.234150 8.240264 3.283512 3.810324 4.467025 1.972901 5.112715 5.628539 6.855016 8.095033 3.539990 4.256533 3.299217 4.634651 5.881386 0.000000 5.945602 0.996018 6.788201 2.407399 6.561394 7.554829 6.360749 4.489328 3.272431 4.900597 5.764443 1.968629 4.994415 5.924256 6.503766 4.555959 3.470824 3.651563 5.530987 4.762874 6.892481 0.000000 9.304646 8.050581 8.147058 6.876896 3.719267 0.996465 2.414446 7.032052 7.746987 5.726040 8.101729 7.372828 4.491503 3.307217 1.958063 7.024094 7.833421 8.803775 5.957841 4.558739 10.011895 8.054210 0.000000 C8H8O7 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 0 208.08139999999992 AuxInfo=1/0/N:10,13,9,8,14,12,11,15,5,2,4,1,3,6,7/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1,13.1,15.1/rA:23OOO1O1O1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s8;s8;s1s3s8;s2s4s9;s10;s5s13;s6s7s14;s8;s9;s9;s10;s13;s1;s2;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7395116 0.3125451 0.2473514 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= 5671 NPrTT= 29742 LenC2= 5019 LenP2D= 16877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -834.816874436068 -834.921551689288 -0.104677253219 -835.032181448321 -0.110629759033 -834.158046072589 0.874135375731 -835.165567276025 -1.007521203436 -835.224249244221 -0.058681968197 -835.240042018290 -0.015792774068 -835.240631688227 -0.000589669938 -835.240740459665 -0.000108771438 -835.240750171375 -0.000009711710 -835.240754236527 -0.000004065153 -835.240760327726 -0.000006091199 -835.240760167501 0.000000160225 -835.240760444867 -0.000000277366 -835.240760455613 -0.000000010745 -835.240760475571 -0.000000019959 -835.240760476531 -0.000000000959 -835.240760476577 -0.000000000046 -835.240760476594 -0.000000000017 -835.240760476598 -0.000000000004 -835.240760477 20 8.316769784714e+02 -3.862072696309e+03 1.244451349506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 2.64D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 1.21D+02 2.70D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 2.84D-01 6.27D-02. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 3.94D-04 1.80D-03. 61 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 9.68D-08 2.73D-05. 9 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 9.51D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 2.86D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.334 4.779 99.348 0.992 -11.708 85.214 239.583 -5.912 171.661 8.846 -53.483 197.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936.900S 2017-04-17T08:30:52.000+02:00 -18.83375 -18.83189 -18.83019 -18.79145 -18.79085 -18.78960 -18.78186 -10.06237 -10.06174 -10.05566 -10.01640 -9.96127 -9.95045 -9.94785 -9.93002 -1.04080 -1.04021 -1.03914 -0.97392 -0.96149 -0.95962 -0.95889 -0.78855 -0.72950 -0.68195 -0.65249 -0.60176 -0.57892 -0.54755 -0.51339 -0.48513 -0.46820 -0.45110 -0.44667 -0.43750 -0.43213 -0.42522 -0.42508 -0.41744 -0.40171 -0.39584 -0.36700 -0.36545 -0.36112 -0.35594 -0.35270 -0.34884 -0.33315 -0.29967 -0.29760 -0.29548 -0.27395 -0.26284 -0.25752 -0.25563 -0.21908 -0.14299 -0.08060 -0.06874 -0.06230 0.01758 0.02266 0.02420 0.02813 0.08005 0.09430 0.09887 0.10958 0.12749 0.13050 0.13476 0.14719 0.16359 0.16679 0.17428 0.19151 0.20003 0.21608 0.23060 0.23770 0.24197 0.26171 0.27075 0.28242 0.29552 0.30036 0.30839 0.32220 0.33850 0.34325 0.35128 0.36510 0.37824 0.38269 0.40052 0.42190 0.43043 0.44410 0.44579 0.45579 0.46865 0.48220 0.49997 0.51280 0.52373 0.53624 0.57035 0.58306 0.58351 0.60203 0.60311 0.62290 0.63476 0.66238 0.67670 0.70325 0.71292 0.71671 0.73178 0.74866 0.76753 0.78243 0.78428 0.79511 0.80827 0.81281 0.83151 0.84978 0.86219 0.87254 0.89654 0.92304 0.94550 0.97439 0.97836 1.01052 1.02861 1.04339 1.05999 1.20242 1.24759 1.28939 1.37797 1.38594 1.54998 1.56272 1.57633 1.63540 1.66376 1.68592 1.70156 22.27999 22.35349 22.42400 22.45241 22.52425 22.58625 22.63537 22.72036 41.43135 41.43750 41.44272 41.50042 41.50533 41.51427 41.51852 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 O O O O O O O C C C C C C C C H H H H H H H H -0.421353 -0.404900 -0.202807 -0.234109 -0.158202 -0.375749 -0.214757 -0.252243 -0.520566 -0.093526 0.144114 0.210808 -0.284754 0.066577 0.118723 0.301864 0.271190 0.297855 0.293211 0.296434 0.389907 0.385455 0.386828 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 O O O O O O O C C C C C C C C -0.031445 -0.019446 -0.202807 -0.234109 -0.158202 0.011079 -0.214757 0.049621 0.048478 0.199684 0.144114 0.210808 0.011680 0.066577 0.118723 0.00000 -1.11396593e+00 8.46489416e-01 -1.79412694e-01 1.44334122e+02 4.77923703e+00 9.93481514e+01 9.91638359e-01 -1.17084849e+01 8.52141258e+01 -8.2894 -0.0007 -0.0005 0.0005 2.8441 9.0066 22.1343 24.5943 30.4937 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0820 24.4769 30.4841 42.8581 61.2570 76.5013 96.8827 137.3179 147.1032 185.2417 244.7589 260.3112 306.6495 343.8757 383.4435 418.6971 447.7921 471.5469 512.7749 521.3031 565.7685 590.4391 613.6885 627.4224 643.6006 653.3409 685.5746 760.2764 811.5919 854.3761 889.5915 906.2777 939.0948 1007.5284 1017.5607 1024.5760 1046.9884 1076.5334 1102.8555 1139.6228 1191.8516 1221.2901 1257.1244 1264.7971 1285.6464 1296.6884 1322.6712 1356.4083 1366.4707 1440.4500 1586.5382 1621.3477 1656.4063 1663.1067 1666.3364 3011.0898 3015.4122 3082.3106 3112.3431 3158.6552 3508.0367 3514.5559 3523.0381 10.7151 12.6566 8.6544 8.1668 12.3278 6.6532 5.3706 3.8994 4.1924 4.8252 7.8982 6.9734 8.0899 2.6926 6.5942 4.1581 4.1975 3.7785 2.4487 5.6427 3.3853 1.8973 2.4544 3.1302 1.3351 1.5126 3.5693 5.2424 6.5440 5.0965 2.0294 2.7913 4.3510 1.2248 3.0784 3.1379 2.5450 2.3575 2.1400 1.8889 1.3514 1.2981 1.3570 1.5525 1.5126 1.5240 2.4130 1.8891 1.9909 1.0894 11.9095 10.0617 6.4096 9.0791 8.6769 1.0702 1.0734 1.0994 1.0911 1.0923 1.0642 1.0641 1.0643 0.0031 0.0045 0.0047 0.0088 0.0273 0.0229 0.0297 0.0433 0.0535 0.0976 0.2788 0.2784 0.4482 0.1876 0.5712 0.4295 0.4959 0.4950 0.3793 0.9035 0.6384 0.3897 0.5446 0.7260 0.3258 0.3804 0.9884 1.7853 2.5396 2.1919 0.9462 1.3508 2.2608 0.7325 1.8780 1.9408 1.6437 1.6098 1.5335 1.4454 1.1310 1.1408 1.2636 1.4633 1.4730 1.5097 2.4872 2.0478 2.1903 1.3318 17.6621 15.5838 10.3613 14.7956 14.1951 5.7171 5.7504 6.1541 6.2272 6.4208 7.7165 7.7440 7.7828 0.4578 0.9040 2.1235 2.4701 1.9830 0.8268 0.4196 2.0702 0.7457 0.4004 3.3098 0.6498 9.4262 5.0568 6.2228 8.1849 1.6939 45.3408 58.7933 37.9681 73.0085 52.8689 42.0580 59.8163 177.5855 152.8037 21.4996 0.8852 6.9176 15.4821 18.5423 1.8603 22.3346 95.8625 306.6113 177.3462 236.6442 169.9692 11.7453 23.8605 12.7575 23.9763 12.4485 57.7105 58.9385 38.6235 7.5010 33.5162 15.7792 30.6463 170.1110 165.7658 86.7915 253.7222 185.4005 1.8888 13.4766 2.3107 0.0837 5.1172 41.3667 32.1373 36.8418 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.11 0.05 0.20 0.20 0.02 -0.14 -0.08 -0.04 0.02 0.00 -0.11 -0.18 0.01 -0.27 -0.17 -0.01 -0.01 0.00 -0.05 0.47 0.29 -0.02 -0.06 0.00 0.08 0.00 0.00 0.00 -0.10 -0.05 -0.07 -0.01 0.07 0.08 -0.03 -0.12 -0.01 -0.02 0.00 -0.01 -0.08 -0.04 -0.03 0.15 0.10 -0.05 -0.08 -0.01 0.16 0.05 0.00 0.06 0.02 0.08 0.02 -0.21 -0.13 -0.03 0.09 0.08 -0.14 0.07 0.23 0.20 0.00 -0.22 -0.03 0.15 0.11 -0.17 0.11 0.50 -0.04 0.06 -0.08 0.25 -0.14 -0.58 -0.07 0.00 -0.07 -0.02 0.08 0.09 0.00 -0.02 0.06 0.03 -0.13 -0.02 0.00 0.02 0.03 0.01 0.02 0.03 0.00 0.02 0.03 0.04 -0.01 -0.05 -0.04 0.02 -0.04 0.01 0.00 0.02 0.00 0.02 0.05 0.01 -0.05 0.02 0.02 0.04 0.03 0.07 0.06 0.03 0.00 -0.02 0.09 0.00 0.05 0.05 0.02 -0.03 0.00 -0.11 0.07 0.38 -0.07 0.05 -0.12 0.01 -0.07 0.04 -0.07 0.04 0.03 0.24 -0.06 0.07 -0.10 -0.02 -0.02 0.08 -0.04 -0.01 -0.01 -0.08 -0.07 -0.07 0.48 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