vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 01 09 
  10:53:03 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000      0.72000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            7.66310000       0.00000000       0.00000000 
            0.00000000      25.32620000       0.00000000 
            0.00000000       0.00000000       5.41863000 
    
       1051.63255568 
    
            0.13049549       0.00000000       0.00000000 
            0.00000000       0.03948480       0.00000000 
            0.00000000       0.00000000       0.18454849 
    
   
   
           0.33214961       0.99303333       0.20980475 
           0.75522259       0.50112913       0.18936361 
           0.74047833       0.48723490       0.07808128 
           0.56734006       0.24198772       0.22895726 
           0.46595834       0.23778100       0.77812067 
           0.01890523       0.28080272       0.71197747 
           0.16678315       0.47966387       0.60017106 
           0.30450565       0.51657615       0.43139175 
           0.22702179       0.34977263       0.13250821 
           0.32943396       0.58104841       0.85558292 
           0.65266230       0.68658326       0.07825420 
           0.29627549       0.15394131       0.34204800 
           0.39560870       0.07636638       0.23279985 
           0.18400449       0.29934195       0.94030832 
           0.82777980       0.61855467       0.23767880 
           0.32187564       0.57074420       0.68330402 
           0.18701454       0.27485306       0.44002251 
           0.08935081       0.33538011       0.37409641 
           0.30955489       0.59262811       0.72554720 
           0.47807197       0.37378049       0.14255546 
           0.57134692       0.44271324       0.94726990 
           0.78749366       0.02882962       0.15112025 
           0.84054445       0.51518698       0.29894164 
           0.14775677       0.29500665       0.00504758 
           0.67717825       0.79370439       0.58146238 
           0.35591351       0.28345130       0.46684966 
           0.00658215       0.26263229       0.22430122 
           0.96438888       0.32601848       0.41966024 
           0.29626344       0.72631194       0.43914114 
           0.63491965       0.46588617       0.77941863 
           0.74159844       0.97806563       0.55210198 
           0.61859519       0.76871473       0.66740847 
           0.20564879       0.80698298       0.45755632 
           0.63521896       0.62145596       0.75087628 
           0.45579248       0.38344643       0.63308489 
           0.44990363       0.79065842       0.19752965 
           0.80766405       0.17877359       0.50160977 
           0.76752074       0.29810413       0.79631798 
           0.72993502       0.58570864       0.08754403 
           0.38534714       0.90996109       0.49579084 
           0.34050353       0.98668582       0.55080079 
           0.62889279       0.54853096       0.81535537 
           0.35052732       0.12891371       0.27622845 
           0.75657889       0.33337475       0.61899564 
   
  
  
           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 
  
 
 
  
          2        1        3 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       0.33333333 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.00000000       0.33333333 
          0.50000000       0.00000000       0.33333333 
  
  
          0.16666667 
          0.16666667 
          0.33333333 
          0.33333333 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
      108
       -1
       -1
       168.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
       200
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000002
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       40
      126
       28
       80
      252
       56
    F  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000      0.77000000      0.32000000      0.72000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000     12.01100000      1.00000000     18.99800000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
        14.34044394
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
      200
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
        44 
         5 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    C    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    F    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      25Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       8O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       1C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       9H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1F      18.99800000      7.00000000  PAW_PBE F 08Apr2002                   
   
  
 
 
  
   
           7.66310000       0.00000000       0.00000000 
           0.00000000      25.32620000       0.00000000 
           0.00000000       0.00000000       5.41863000 
   
      1051.63255568 
   
           0.13049549       0.00000000       0.00000000 
           0.00000000       0.03948480       0.00000000 
           0.00000000       0.00000000       0.18454849 
   
  
  
          0.33214961       0.99303333       0.20980475 
          0.75522259       0.50112913       0.18936361 
          0.74047833       0.48723490       0.07808128 
          0.56734006       0.24198772       0.22895726 
          0.46595834       0.23778100       0.77812067 
          0.01890523       0.28080272       0.71197747 
          0.16678315       0.47966387       0.60017106 
          0.30450565       0.51657615       0.43139175 
          0.22702179       0.34977263       0.13250821 
          0.32943396       0.58104841       0.85558292 
          0.65266230       0.68658326       0.07825420 
          0.29627549       0.15394131       0.34204800 
          0.39560870       0.07636638       0.23279985 
          0.18400449       0.29934195       0.94030832 
          0.82777980       0.61855467       0.23767880 
          0.32187564       0.57074420       0.68330402 
          0.18701454       0.27485306       0.44002251 
          0.08935081       0.33538011       0.37409641 
          0.30955489       0.59262811       0.72554720 
          0.47807197       0.37378049       0.14255546 
          0.57134692       0.44271324       0.94726990 
          0.78749366       0.02882962       0.15112025 
          0.84054445       0.51518698       0.29894164 
          0.14775677       0.29500665       0.00504758 
          0.67717825       0.79370439       0.58146238 
          0.35591351       0.28345130       0.46684966 
          0.00658215       0.26263229       0.22430122 
          0.96438888       0.32601848       0.41966024 
          0.29626344       0.72631194       0.43914114 
          0.63491965       0.46588617       0.77941863 
          0.74159844       0.97806563       0.55210198 
          0.61859519       0.76871473       0.66740847 
          0.20564879       0.80698298       0.45755632 
          0.63521896       0.62145596       0.75087628 
          0.45579248       0.38344643       0.63308489 
          0.44990363       0.79065842       0.19752965 
          0.80766405       0.17877359       0.50160977 
          0.76752074       0.29810413       0.79631798 
          0.72993502       0.58570864       0.08754403 
          0.38534714       0.90996109       0.49579084 
          0.34050353       0.98668582       0.55080079 
          0.62889279       0.54853096       0.81535537 
          0.35052732       0.12891371       0.27622845 
          0.75657889       0.33337475       0.61899564 
  
 
 
  
       6.83    6.88
       6.95    7.01
   
         74.00007382 
       5770.38218202 
     -10897.64825810 
         47.61332224 
       5642.42690935 
      -5222.73511433 
          0.00323494 
       -278.52656207 
       6953.63384995 
       2089.14963781 
       2089.14640287 
       2089.14855949 
   
  
  
       9.23    9.24
       9.23    9.24
   
        898.61007511 
        898.59783720 
        898.60599581 
   
  
  
       9.82    9.82
       9.82    9.83
   
        632.57088704 
        632.57717066 
        632.57298158 
   
  
  
       9.41    9.41
       9.41    9.41
   
        614.95136419 
        614.95104624 
        614.95125821 
   
  
  
       9.72    9.72
       9.75    9.75
   
        614.10268342 
        614.09964578 
        614.10167087 
   
  
  
      10.80   10.80
      10.96   10.96
   
        602.17279029 
        602.18515727 
        602.17691262 
   
  
  
      11.06   11.06
      11.21   11.21
   
         -5.54471788 
         -5.60428474 
         -5.56457350 
   
  
  
      10.05   10.06
      10.22   10.23
   
        811.49447406 
        811.49961007 
        811.49618606 
   
  
  
       9.36    9.36
       9.50    9.50
   
        759.70803722 
        759.72370978 
        759.71326141 
   
  
  
       8.68    8.68
       8.82    8.83
   
        719.76521884 
        719.75980601 
        719.76341456 
   
  
  
       8.48    8.48
       8.65    8.65
   
        739.57592873 
        739.61419088 
        739.58868278 
   
  
  
       8.94    8.94
       9.08    9.08
   
        735.73817685 
        735.74661140 
        735.74098837 
   
  
  
       9.29    9.29
       9.44    9.44
   
        733.63713700 
        733.63087696 
        733.63505032 
   
  
  
       8.96    8.96
       9.12    9.12
   
        736.28004919 
        736.35298036 
        736.30435958 
   
  
  
       8.44    8.44
       8.58    8.59
   
        715.13009079 
        715.07978232 
        715.11332130 
   
  
  
       7.97    7.98
       8.12    8.13
   
        700.47551611 
        700.47702893 
        700.47602038 
   
  
  
       8.17    8.18
       8.32    8.33
   
        735.97938617 
        735.97882605 
        735.97919947 
   
  
  
       8.04    8.04
       8.18    8.18
   
        718.23574868 
        718.23850709 
        718.23666815 
   
  
  
       8.45    8.45
       8.59    8.60
   
        712.77777593 
        712.76555316 
        712.77370167 
   
  
  
       7.95    7.96
       8.10    8.11
   
        668.93891230 
        668.97948967 
        668.95243809 
   
  
  
      10.61   10.62
      10.76   10.77
   
       -306.78821588 
       -306.80433950 
       -306.79359042 
   
  
  
       9.96    9.96
      10.11   10.12
   
       -836.68092630 
       -836.61922826 
       -836.66036028 
   
  
  
       9.12    9.12
       9.28    9.28
   
       -953.25535756 
       -953.20716029 
       -953.23929180 
   
  
  
      10.10   10.11
      10.25   10.26
   
      -1319.19799337 
      -1319.19835120 
      -1319.19811265 
   
  
  
       7.15    7.15
       7.31    7.31
   
      -2622.98123279 
      -2622.96836851 
      -2622.97694470 
   
  
  
       7.40    7.40
       7.56    7.56
   
      -1371.15177285 
      -1371.17053801 
      -1371.15802791 
   
  
  
       7.69    7.70
       7.84    7.84
   
      -1089.69585025 
      -1089.70839403 
      -1089.70003151 
   
  
  
       8.34    8.34
       8.48    8.49
   
      -1604.66914122 
      -1604.69599968 
      -1604.67809404 
   
  
  
       7.43    7.44
       7.58    7.59
   
       -258.35185395 
       -258.32419442 
       -258.34263411 
   
  
  
       6.81    6.82
       6.98    6.98
   
       -205.45878441 
       -205.46410622 
       -205.46055835 
   
  
  
       7.77    7.77
       7.92    7.92
   
        -31.67633513 
        -31.63956775 
        -31.66407934 
   
  
  
       6.34    6.35
       6.49    6.50
   
        207.97763835 
        207.98830784 
        207.98119484 
   
  
  
       5.66    5.66
       5.81    5.81
   
         92.74354591 
         92.76017708 
         92.74908963 
   
  
  
       4.61    4.62
       4.75    4.76
   
         79.89058247 
         79.89899896 
         79.89338797 
   
  
  
       4.97    4.98
       5.12    5.12
   
          7.98598388 
          7.92431836 
          7.96542871 
   
  
  
       4.88    4.89
       5.04    5.04
   
         58.91800844 
         58.87382097 
         58.90327928 
   
  
  
       4.84    4.85
       5.00    5.00
   
         52.24050392 
         52.20872494 
         52.22991093 
   
  
  
       3.65    3.72
       3.80    3.87
   
         34.88211233 
         34.87155439 
         34.87859302 
   
  
  
       4.24    4.25
       4.39    4.39
   
        -24.10804431 
        -24.17588612 
        -24.13065825 
   
  
  
       3.29    3.29
       3.45    3.46
   
       -486.15548990 
       -486.11736670 
       -486.14278217 
   
  
  
       5.52    5.52
       5.68    5.68
   
    **************** 
    **************** 
    **************** 
   
  
  
       5.09    5.09
       5.24    5.24
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.71    3.72
       3.86    3.87
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.57    3.57
       3.72    3.72
   
      -2242.01150483 
      -2241.98544394 
      -2242.00281786 
   
  
  
       3.22    3.22
       3.37    3.37
   
        298.04080475 
        298.05507217 
        298.04556056 
   
  
  
       2.78    2.78
       2.93    2.94
   
        479.38242824 
        479.39027431 
        479.38504360 
   
  
  
       1.77    1.77
       1.92    1.93
   
        378.98263723 
        378.98899116 
        378.98475520 
   
  
  
       1.68    1.76
       1.84    1.91
   
        366.70739678 
        366.71056378 
        366.70845245 
   
  
  
       1.57    1.58
       1.73    1.73
   
        389.73526761 
        389.73356712 
        389.73470078 
   
  
  
       1.42    1.43
       1.58    1.59
   
        378.11489523 
        378.12839468 
        378.11939504 
   
  
  
       1.92    1.92
       2.07    2.08
   
      -1205.38218361 
      -1205.35518429 
      -1205.37318384 
   
  
  
       1.60    1.60
       1.75    1.75
   
     -74220.27835870 
     -74220.27885538 
     -74220.27852426 
   
  
  
       2.10    2.11
       2.26    2.26
   
     -22348.84355369 
     -22348.84610590 
     -22348.84440443 
   
  
  
       1.94    1.94
       2.09    2.09
   
       -776.88346294 
       -776.91195064 
       -776.89295884 
   
  
  
       1.72    1.72
       1.87    1.87
   
      -2610.75711000 
      -2610.74441826 
      -2610.75287942 
   
  
  
       1.37    1.37
       1.52    1.53
   
    -432877.12637557 
    -432877.13479825 
    -432877.12918313 
   
  
  
       1.53    1.53
       1.68    1.69
   
    -631211.35386846 
    -631211.35776937 
    -631211.35516876 
   
  
  
       1.94    1.94
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      -1942.57670534 
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       1.86    1.86
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      -1809.02000107 
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       1.97    1.97
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     -15525.90206133 
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       1.28    1.28
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    **************** 
    **************** 
    **************** 
   
  
  
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     -10951.17833419 
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       1.73    1.73
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       1.67    1.67
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       1.73    1.73
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       1.93    1.93
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      -3208.52265069 
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       1.52    1.52
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    **************** 
    **************** 
    **************** 
   
  
  
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      -4042.08573364 
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       1.52    1.52
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    **************** 
    **************** 
    **************** 
   
  
  
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    **************** 
    **************** 
    **************** 
   
  
  
       1.58    1.59
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       1.67    1.67
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    **************** 
    **************** 
    **************** 
   
  
  
       1.74    1.74
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    **************** 
    **************** 
    **************** 
   
  
  
       1.67    1.67
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       1.69    1.69
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    **************** 
    **************** 
    **************** 
   
  
  
       1.73    1.73
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    **************** 
    **************** 
    **************** 
   
  
  
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       1.65    1.66
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    **************** 
    **************** 
    **************** 
   
  
  
       1.56    1.57
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    **************** 
    **************** 
    **************** 
   
  
  
       1.55    1.55
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       1.61    1.62
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    **************** 
    **************** 
    **************** 
   
  
  
       1.60    1.60
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    **************** 
    **************** 
    **************** 
   
  
  
       1.74    1.75
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    **************** 
    **************** 
    **************** 
   
  
  
       1.43    1.43
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       1.72    1.72
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       1.47    1.47
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    **************** 
    **************** 
    **************** 
   
  
  
       1.64    1.64
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    -831522.51553351 
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       1.66    1.66
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    **************** 
    **************** 
    **************** 
   
  
  
       1.69    1.69
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    **************** 
    **************** 
    **************** 
   
  
  
       1.70    1.70
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    **************** 
    **************** 
    **************** 
   
  
  
       1.76    1.77
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    **************** 
    **************** 
    **************** 
   
  
  
       1.58    1.58
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    -567629.82224605 
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       1.59    1.59
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    **************** 
    **************** 
    **************** 
   
  
  
       1.93    1.94
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    **************** 
    **************** 
    **************** 
   
  
  
       1.64    1.65
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    **************** 
    **************** 
    **************** 
   
  
  
       1.70    1.70
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    **************** 
    **************** 
    **************** 
   
  
  
       1.78    1.79
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    **************** 
    **************** 
    **************** 
   
  
  
       1.69    1.70
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    **************** 
    **************** 
    **************** 
   
  
  
       1.50    1.50
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    **************** 
    **************** 
    **************** 
   
  
  
       1.90    1.90
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    **************** 
    **************** 
    **************** 
   
  
  
       1.60    1.61
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    **************** 
    **************** 
    **************** 
   
  
  
       1.93    1.94
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    **************** 
    **************** 
    **************** 
   
  
  
       1.66    1.66
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    **************** 
    **************** 
    **************** 
   
  
  
       1.70    1.71
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    **************** 
    **************** 
    **************** 
   
  
  
       1.85    1.85
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    **************** 
    **************** 
    **************** 
   
  
  
       1.83    1.83
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    **************** 
    **************** 
    **************** 
   
  
  
       1.75    1.75
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    **************** 
    **************** 
    **************** 
   
  
  
       1.80    1.81
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    **************** 
    **************** 
    **************** 
   
  
  
       1.90    1.90
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    **************** 
    **************** 
    **************** 
   
  
  
       1.88    1.88
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    **************** 
    **************** 
    **************** 
   
  
  
       1.08    1.08
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    **************** 
    **************** 
    **************** 
   
  
  
       0.81    0.82
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    **************** 
    **************** 
    **************** 
   
  
  
       0.81    1.02
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    **************** 
    **************** 
    **************** 
   
  
  
       0.78    0.79
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    **************** 
    **************** 
    **************** 
   
  
  
       0.77    0.78
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    **************** 
    **************** 
    **************** 
   
  
  
       0.84    0.84
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    **************** 
    **************** 
    ****************