vasp 
  6.1.1  
  19Jun20 (build Jun 25 2020 01:51:59) gamma-only                       parallel 
  Lin64 
  2021 12 03 
  20:59:10 
 
 
   No title
       0
   Normal
   Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.77000000      0.32000000
   Auto
       1
        0.20000000
       1
   F  
   F  
   F  
       4
   Normal (blocked Davidson)
      60
       1
        0.00001000
       1
 
 
  
   
          30.67000000       0.00000000       0.00000000 
           0.00000000      30.67000000       0.00000000 
           0.00000000       0.00000000      32.78000000 
   
     30834.47094200 
   
           0.03260515       0.00000000       0.00000000 
           0.00000000       0.03260515       0.00000000 
           0.00000000       0.00000000       0.03050641 
   
  
  
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          0.75339634       0.53999049       0.47858540 
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          0.24807827       0.54014093       0.47849650 
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          0.45976771       0.24600615       0.60906136 
          0.45953109       0.75312096       0.39175339 
          0.53995326       0.24618587       0.39185145 
          0.53985532       0.75278867       0.60893426 
          0.75456631       0.54029903       0.39178073 
          0.75446713       0.45984661       0.60892434 
          0.24634659       0.54032022       0.60889632 
          0.24720396       0.46004070       0.39171792 
          0.58083137       0.74916374       0.67238391 
          0.58083339       0.25024534       0.32838890 
          0.41854195       0.74966646       0.32829532 
          0.41916941       0.25103623       0.67280559 
          0.25089049       0.41901607       0.32826612 
          0.24993006       0.58124157       0.67240585 
          0.75042441       0.41887777       0.67238464 
          0.75075217       0.58136494       0.32830223 
          0.41881647       0.24967276       0.32837898 
          0.41873013       0.74963051       0.67246313 
          0.58062048       0.25162398       0.67272476 
          0.58078608       0.74850568       0.32834896 
          0.75024610       0.58086831       0.67252624 
          0.74937891       0.41926276       0.32819414 
          0.25048877       0.58132732       0.32826220 
          0.25039723       0.41909867       0.67234676 
          0.57849414       0.74167581       0.54385507 
          0.57859259       0.25736352       0.45693845 
          0.42067530       0.74291337       0.45688714 
          0.42099721       0.25662064       0.54395127 
          0.25792826       0.42135017       0.45685092 
          0.25705073       0.57912453       0.54382249 
          0.74334406       0.42124438       0.54380097 
          0.74394754       0.57894544       0.45694176 
          0.42097599       0.25651495       0.45696833 
          0.42072818       0.74291021       0.54388374 
          0.57861213       0.25745698       0.54392044 
          0.57850212       0.74157816       0.45687536 
          0.74387929       0.57884895       0.54392889 
          0.74310788       0.42134476       0.45680074 
          0.25715618       0.57915644       0.45682378 
          0.25779067       0.42136519       0.54382519 
          0.57871027       0.74218147       0.41314224 
          0.57882568       0.25686833       0.58765061 
          0.42059914       0.74347862       0.58761865 
          0.42079079       0.25589997       0.41324208 
          0.25707445       0.42117350       0.58754753 
          0.25659301       0.57933907       0.41309284 
          0.74354983       0.42120450       0.41306460 
          0.74435175       0.57897880       0.58766124 
          0.42083741       0.25610215       0.58768071 
          0.42049626       0.74349158       0.41315439 
          0.57879055       0.25667970       0.41321176 
          0.57870955       0.74240390       0.58757508 
          0.74450633       0.57918360       0.41322211 
          0.74400887       0.42102188       0.58753527 
          0.25638311       0.57927657       0.58754592 
          0.25734007       0.42114047       0.41312712 
          0.61741700       0.73040378       0.65388031 
          0.61735603       0.26908818       0.34689998 
          0.38171583       0.73153286       0.34688159 
          0.38253115       0.26903723       0.65404717 
          0.26933753       0.38234916       0.34688931 
          0.26851280       0.61789364       0.65386401 
          0.73146979       0.38243830       0.65377171 
          0.73206089       0.61787878       0.34698434 
          0.38223816       0.26836165       0.34694028 
          0.38201211       0.73118412       0.65393574 
          0.61724224       0.26966350       0.65399685 
          0.61751694       0.73014175       0.34688230 
          0.73141454       0.61738139       0.65396800 
          0.73073991       0.38270238       0.34679918 
          0.26855788       0.61815980       0.34685207 
          0.26911318       0.38250762       0.65380413 
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          0.61544066       0.27309261       0.47860352 
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          0.38407011       0.27213471       0.52226205 
          0.27321350       0.38434566       0.47856494 
          0.27220664       0.61622884       0.52217120 
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          0.38405977       0.27208865       0.47864531 
          0.38362142       0.72777679       0.52221996 
          0.61545761       0.27312828       0.52220743 
          0.61548975       0.72623261       0.47858886 
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          0.50357842       0.23780856       0.84886588 
  
 
 
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          1        1        1 
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         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
      604
       -1
       -1
       961.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
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      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
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      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      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
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      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
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      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000000
           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
   
  
  
      150
      150
      160
      300
      300
      320
    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
         0.77000000      0.32000000
      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  
        12.01100000      1.00000000
         0.00000000      0.00000000
         1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    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
        76.76631770
         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
       60
        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
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
       241 
         2 
  
   ion
   element
   atomtype
   
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    H    2
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
     240C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       1H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          30.67000000       0.00000000       0.00000000 
           0.00000000      30.67000000       0.00000000 
           0.00000000       0.00000000      32.78000000 
   
     30834.47094200 
   
           0.03260515       0.00000000       0.00000000 
           0.00000000       0.03260515       0.00000000 
           0.00000000       0.00000000       0.03050641 
   
  
  
          0.23799966       0.50011163       0.32826610 
          0.23708072       0.50016251       0.67227243 
          0.76372517       0.49989539       0.67241326 
          0.76308026       0.50024409       0.32824351 
          0.49982710       0.76247717       0.67239428 
          0.49986199       0.23673383       0.32838429 
          0.49973932       0.76178468       0.32828009 
          0.49992685       0.23893973       0.67269988 
          0.24517322       0.50019642       0.45680339 
          0.24497663       0.50019612       0.54377682 
          0.75652061       0.50000554       0.54383964 
          0.75641519       0.50007703       0.45685348 
          0.49969603       0.75472078       0.54383400 
          0.49984650       0.24411127       0.45697472 
          0.49968033       0.75457646       0.45686596 
          0.49986747       0.24419998       0.54394236 
          0.24417443       0.50018288       0.58748753 
          0.24458656       0.50018746       0.41308050 
          0.75691993       0.50012443       0.41311962 
          0.75715278       0.49997736       0.58756135 
          0.49969204       0.75517325       0.41313951 
          0.49988590       0.24362801       0.58765073 
          0.49973307       0.75545713       0.58755236 
          0.49985121       0.24345240       0.41326077 
          0.54035517       0.75594019       0.65377177 
          0.54040860       0.24326436       0.34699872 
          0.45911195       0.75595244       0.34689380 
          0.45946914       0.24422691       0.65417822 
          0.24426416       0.45954622       0.34685402 
          0.24330495       0.54075783       0.65372663 
          0.75734428       0.45934592       0.65379854 
          0.75726452       0.54081873       0.34692657 
          0.45928050       0.24291786       0.34702192 
          0.45921239       0.75627315       0.65383466 
          0.54033846       0.24459795       0.65416863 
          0.54028831       0.75532009       0.34688581 
          0.75733311       0.54047019       0.65386224 
          0.75653916       0.45967578       0.34677655 
          0.24403393       0.54075051       0.34679969 
          0.24363342       0.45958686       0.65376264 
          0.53958868       0.75115554       0.52215323 
          0.53974607       0.24765717       0.47864673 
          0.45972247       0.75187219       0.47856288 
          0.45992017       0.24718350       0.52226657 
          0.24848318       0.46029180       0.47850238 
          0.24799164       0.54013902       0.52210289 
          0.75306252       0.46011405       0.52212205 
          0.75339634       0.53999049       0.47858540 
          0.45991053       0.24713545       0.47866405 
          0.45973532       0.75191323       0.52216783 
          0.53975678       0.24770236       0.52225306 
          0.53958303       0.75108079       0.47854448 
          0.75339881       0.53996092       0.52219544 
          0.75295880       0.46015813       0.47851346 
          0.24807827       0.54014093       0.47849650 
          0.24839096       0.46028605       0.52211068 
          0.53981060       0.75241098       0.39175181 
          0.53999348       0.24644420       0.60904038 
          0.45960513       0.75333801       0.60898281 
          0.45971743       0.24579935       0.39186616 
          0.24677222       0.46006714       0.60889118 
          0.24683709       0.54033170       0.39168638 
          0.75397263       0.46004999       0.39167195 
          0.75462569       0.54007115       0.60901155 
          0.45976771       0.24600615       0.60906136 
          0.45953109       0.75312096       0.39175339 
          0.53995326       0.24618587       0.39185145 
          0.53985532       0.75278867       0.60893426 
          0.75456631       0.54029903       0.39178073 
          0.75446713       0.45984661       0.60892434 
          0.24634659       0.54032022       0.60889632 
          0.24720396       0.46004070       0.39171792 
          0.58083137       0.74916374       0.67238391 
          0.58083339       0.25024534       0.32838890 
          0.41854195       0.74966646       0.32829532 
          0.41916941       0.25103623       0.67280559 
          0.25089049       0.41901607       0.32826612 
          0.24993006       0.58124157       0.67240585 
          0.75042441       0.41887777       0.67238464 
          0.75075217       0.58136494       0.32830223 
          0.41881647       0.24967276       0.32837898 
          0.41873013       0.74963051       0.67246313 
          0.58062048       0.25162398       0.67272476 
          0.58078608       0.74850568       0.32834896 
          0.75024610       0.58086831       0.67252624 
          0.74937891       0.41926276       0.32819414 
          0.25048877       0.58132732       0.32826220 
          0.25039723       0.41909867       0.67234676 
          0.57849414       0.74167581       0.54385507 
          0.57859259       0.25736352       0.45693845 
          0.42067530       0.74291337       0.45688714 
          0.42099721       0.25662064       0.54395127 
          0.25792826       0.42135017       0.45685092 
          0.25705073       0.57912453       0.54382249 
          0.74334406       0.42124438       0.54380097 
          0.74394754       0.57894544       0.45694176 
          0.42097599       0.25651495       0.45696833 
          0.42072818       0.74291021       0.54388374 
          0.57861213       0.25745698       0.54392044 
          0.57850212       0.74157816       0.45687536 
          0.74387929       0.57884895       0.54392889 
          0.74310788       0.42134476       0.45680074 
          0.25715618       0.57915644       0.45682378 
          0.25779067       0.42136519       0.54382519 
          0.57871027       0.74218147       0.41314224 
          0.57882568       0.25686833       0.58765061 
          0.42059914       0.74347862       0.58761865 
          0.42079079       0.25589997       0.41324208 
          0.25707445       0.42117350       0.58754753 
          0.25659301       0.57933907       0.41309284 
          0.74354983       0.42120450       0.41306460 
          0.74435175       0.57897880       0.58766124 
          0.42083741       0.25610215       0.58768071 
          0.42049626       0.74349158       0.41315439 
          0.57879055       0.25667970       0.41321176 
          0.57870955       0.74240390       0.58757508 
          0.74450633       0.57918360       0.41322211 
          0.74400887       0.42102188       0.58753527 
          0.25638311       0.57927657       0.58754592 
          0.25734007       0.42114047       0.41312712 
          0.61741700       0.73040378       0.65388031 
          0.61735603       0.26908818       0.34689998 
          0.38171583       0.73153286       0.34688159 
          0.38253115       0.26903723       0.65404717 
          0.26933753       0.38234916       0.34688931 
          0.26851280       0.61789364       0.65386401 
          0.73146979       0.38243830       0.65377171 
          0.73206089       0.61787878       0.34698434 
          0.38223816       0.26836165       0.34694028 
          0.38201211       0.73118412       0.65393574 
          0.61724224       0.26966350       0.65399685 
          0.61751694       0.73014175       0.34688230 
          0.73141454       0.61738139       0.65396800 
          0.73073991       0.38270238       0.34679918 
          0.26855788       0.61815980       0.34685207 
          0.26911318       0.38250762       0.65380413 
          0.61546834       0.72624277       0.52219822 
          0.61544066       0.27309261       0.47860352 
          0.38358685       0.72782476       0.47860118 
          0.38407011       0.27213471       0.52226205 
          0.27321350       0.38434566       0.47856494 
          0.27220664       0.61622884       0.52217120 
          0.72743594       0.38447810       0.52211515 
          0.72821970       0.61576510       0.47865695 
          0.38405977       0.27208865       0.47864531 
          0.38362142       0.72777679       0.52221996 
          0.61545761       0.27312828       0.52220743 
          0.61548975       0.72623261       0.47858886 
          0.72814957       0.61570869       0.52226904 
          0.72732567       0.38452548       0.47849824 
          0.27221540       0.61625273       0.47855440 
          0.27317839       0.38436297       0.52217184 
          0.61617039       0.72750769       0.39177107 
          0.61613149       0.27190607       0.60904184 
          0.38320111       0.72875874       0.60906236 
          0.38348177       0.27086639       0.39181862 
          0.27183415       0.38379777       0.60899568 
          0.27108737       0.61686701       0.39172697 
          0.72828238       0.38399659       0.39167424 
          0.72905010       0.61615134       0.60909059 
          0.38353293       0.27111695       0.60909471 
          0.38297952       0.72901716       0.39175141 
          0.61604705       0.27173904       0.39177796 
          0.61608147       0.72764075       0.60901738 
          0.72943524       0.61646307       0.39183712 
          0.72877948       0.38382050       0.60896528 
          0.27108052       0.61667138       0.60899471 
          0.27199269       0.38368886       0.39174998 
          0.65381425       0.71144928       0.67246766 
          0.65364728       0.28825202       0.32830079 
          0.34511709       0.71287215       0.32829367 
          0.34616233       0.28820543       0.67223739 
          0.28813195       0.34584197       0.32830340 
          0.28744409       0.65429257       0.67249589 
          0.71226112       0.34626281       0.67250609 
          0.71294415       0.65421279       0.32840316 
          0.34595227       0.28752776       0.32834500 
          0.34558842       0.71227843       0.67254641 
          0.65370102       0.28871099       0.67213301 
          0.65414839       0.71152948       0.32836599 
          0.71211286       0.65360041       0.67256838 
          0.71161559       0.34638626       0.32819622 
          0.28711905       0.65480279       0.32824408 
          0.28804918       0.34620891       0.67259155 
          0.64967085       0.70545444       0.54393076 
          0.64944451       0.29420634       0.45687285 
          0.34932691       0.70706676       0.45690589 
          0.35006155       0.29330126       0.54395093 
          0.29398185       0.35008820       0.45689176 
          0.29299914       0.65043721       0.54390500 
          0.70612620       0.35059149       0.54384156 
          0.70685790       0.64964538       0.45696817 
          0.35004067       0.29321597       0.45692652 
          0.34942791       0.70693556       0.54393320 
          0.64948899       0.29424834       0.54388843 
          0.64976454       0.70549046       0.45692473 
          0.70670998       0.64953468       0.54397404 
          0.70597952       0.35062329       0.45682331 
          0.29293775       0.65054831       0.45688639 
          0.29396213       0.35015878       0.54390766 
          0.65018961       0.70607866       0.41319649 
          0.64988686       0.29373455       0.58762051 
          0.34917300       0.70731072       0.58767460 
          0.34968726       0.29269041       0.41319059 
          0.29343596       0.34984737       0.58764357 
          0.29245870       0.65090670       0.41315895 
          0.70641693       0.35026740       0.41308787 
          0.70710706       0.64985249       0.58770296 
          0.34973005       0.29288185       0.58768607 
          0.34896470       0.70757928       0.41317433 
          0.64979572       0.29364516       0.41314037 
          0.65001248       0.70600250       0.58766642 
          0.70741069       0.65009189       0.41324343 
          0.70669490       0.35019568       0.58757768 
          0.29258452       0.65068155       0.58763785 
          0.29347543       0.34970119       0.41315974 
          0.68311638       0.68264856       0.65395941 
          0.68275492       0.31722994       0.34684465 
          0.31591634       0.68403360       0.34691390 
          0.31689974       0.31695858       0.65395796 
          0.31687156       0.31652816       0.34690190 
          0.31629951       0.68352212       0.65394719 
          0.68309192       0.31732340       0.65386608 
          0.68363909       0.68300927       0.34697456 
          0.68033800       0.67966161       0.52226407 
          0.67983387       0.32030994       0.47854724 
          0.31888868       0.68103676       0.47860925 
          0.31981109       0.31953974       0.52223517 
          0.31980524       0.31949469       0.47861478 
          0.31894198       0.68095931       0.52222742 
          0.67988240       0.32031799       0.52216886 
          0.68039550       0.67971450       0.47864541 
          0.68150810       0.68084034       0.39183572 
          0.68091506       0.31934013       0.60897776 
          0.31820406       0.68165121       0.60906584 
          0.31886405       0.31851233       0.39177945 
          0.31892351       0.31874461       0.60905824 
          0.31795809       0.68199248       0.39177329 
          0.68072576       0.31930882       0.39171482 
          0.68116881       0.68059800       0.60908146 
          0.50357842       0.23780856       0.84886588 
  
  
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
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